/15H2O/14H2OH3O/water CONF20

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF20_orca
O	-3.203275	-0.194426	-1.962005
H	-1.557600	1.080213	0.644107
H	-1.389937	-2.136880	2.522025
O	2.802361	-1.344289	0.392434
H	3.219148	-0.565517	-0.064402
O	1.070900	1.655796	2.566855
H	0.240531	1.322304	2.164682
H	3.318573	-2.118031	0.143775
H	1.545822	0.834486	2.789727
O	-0.964307	0.523855	1.192644
H	-1.516559	-0.170223	1.614646
O	-2.196973	-1.671620	2.184396
H	-2.820975	-1.647070	2.916960
O	2.038467	2.607709	0.298051
H	2.439587	3.464890	0.475817
H	0.765232	-2.194972	2.995741
O	0.549018	0.426345	-2.654860
H	0.494052	-0.201467	-1.827620
H	-0.247003	0.177733	-3.253869
O	0.120392	2.682602	-1.649838
H	-0.767204	2.560849	-1.255359
H	0.753217	2.711788	-0.896360
O	0.058738	-2.874192	2.963456
H	-0.029122	-3.181477	3.872406
H	0.382690	1.387324	-2.281103
O	-2.310389	-2.282135	-0.550744
H	-1.365229	-2.104304	-0.676426
H	-2.440844	-2.122842	0.402148
O	2.058894	-0.965926	2.947664
H	2.773313	-1.176144	3.557623
H	2.427085	-1.116881	2.047161
O	-1.488514	-0.215605	-4.043063
H	-1.376375	-1.137801	-4.300094
H	-2.187642	-0.229936	-3.346914
O	3.710613	0.806064	-0.852275
H	3.336540	0.696930	-1.732898
H	3.148764	1.495385	-0.431629
O	-2.361403	1.993427	-0.609287
H	-2.751223	1.251459	-1.125795
H	-3.092891	2.571153	-0.367974
O	0.323973	-1.028034	-0.621640
H	1.212834	-1.248623	-0.255241
H	-2.937970	-0.977912	-1.412092
H	-0.102092	-0.436831	0.048406
H	-4.145035	-0.295668	-2.136211
H	1.721608	2.265696	1.178933

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.963073
O1	H43	0.993298
H2	O10	0.981032
H3	O12	0.990842
O4	H8	0.962799
O4	H5	0.994433
O6	H9	0.974563
O6	H7	0.981057
O10	H11	0.982249
O12	H13	0.962617
O14	H15	0.962942
O14	H46	0.996657
H16	O23	0.980569
O17	H18	1.039950
O17	H25	1.044433
O17	H19	1.026776
O20	H22	0.984403
O20	H21	0.978910
O23	H24	0.963501
O26	H28	0.974883
O26	H27	0.969921
O29	H31	0.984509
O29	H30	0.962619
O32	H34	0.986716
O32	H33	0.963891
O35	H36	0.962984
O35	H37	0.983759
O38	H39	0.984508
O38	H40	0.962847
O41	H42	0.986398
O41	H44	0.989957

Solvation input


CPCM Dielectric	-0.15666294Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.80453859	Eh
Nuclear Repulsion	1492.42051242	Eh
Electronic Energy	-2637.22505102	Eh
One Electron Energy	-4535.43352314	Eh
Two Electron Energy	1898.20847212	Eh
Potential Energy	-2282.23721374	Eh
Kinetic Energy	1137.43267515	Eh
Virial Ratio	2.00648114

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.14405	-0.06920	-1.21325
y	-1.23518	0.09248	-1.14270
z	2.34943	-1.08649	1.26294
μ [Debye]			5.31519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80453859	Eh
Dispersion correction	-0.0213871	Eh
Final Single Point Energy	-1144.67724436	Eh
CPCM Dielectric	-0.15666294	Eh
Nuclear Repulsion	1492.42051242	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF20_orca
O	-3.203298	-0.194253	-1.961121
H	-1.557180	1.079818	0.643646
H	-1.391708	-2.137968	2.523677
O	2.802686	-1.347142	0.391468
H	3.219600	-0.567256	-0.063474
O	1.070592	1.653663	2.566871
H	0.240735	1.319724	2.164078
H	3.319610	-2.120126	0.141938
H	1.546544	0.832625	2.788379
O	-0.964250	0.523360	1.192436
H	-1.516634	-0.170755	1.613968
O	-2.196795	-1.672316	2.183251
H	-2.823533	-1.646589	2.912966
O	2.036680	2.608995	0.297464
H	2.438398	3.465782	0.475746
H	0.765739	-2.195756	2.998728
O	0.548267	0.426486	-2.654473
H	0.495377	-0.200899	-1.826914
H	-0.247484	0.176703	-3.253313
O	0.118825	2.683526	-1.651676
H	-0.768520	2.562042	-1.256506
H	0.752094	2.714098	-0.898755
O	0.057830	-2.873488	2.970997
H	-0.031731	-3.171818	3.881345
H	0.381073	1.387672	-2.281525
O	-2.308947	-2.283845	-0.552098
H	-1.363806	-2.106047	-0.678146
H	-2.438578	-2.123547	0.400746
O	2.061512	-0.967346	2.947652
H	2.776875	-1.174874	3.557359
H	2.428972	-1.119778	2.047170
O	-1.489574	-0.211265	-4.043593
H	-1.378605	-1.132059	-4.305704
H	-2.187667	-0.228794	-3.346473
O	3.710523	0.805541	-0.850356
H	3.338387	0.696880	-1.731826
H	3.147669	1.494898	-0.431051
O	-2.360810	1.993772	-0.608658
H	-2.751132	1.252053	-1.125060
H	-3.092089	2.569931	-0.364614
O	0.324606	-1.028624	-0.622287
H	1.213660	-1.249693	-0.256899
H	-2.937267	-0.979150	-1.413823
H	-0.101232	-0.438109	0.048278
H	-4.144876	-0.295991	-2.135983
H	1.719231	2.267111	1.178091

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.963066
O1	H43	0.993162
H2	O10	0.981011
H3	O12	0.990397
O4	H8	0.962798
O4	H5	0.994491
O6	H9	0.974525
O6	H7	0.981030
O10	H11	0.982147
O12	H13	0.962261
O14	H15	0.962936
O14	H46	0.996575
H16	O23	0.980421
O17	H18	1.039838
O17	H25	1.044472
O17	H19	1.026752
O20	H22	0.984304
O20	H21	0.978927
O23	H24	0.962162
O26	H28	0.974890
O26	H27	0.969944
O29	H31	0.984444
O29	H30	0.962577
O32	H34	0.986721
O32	H33	0.963783
O35	H36	0.962955
O35	H37	0.983786
O38	H39	0.984464
O38	H40	0.962437
O41	H42	0.986305
O41	H44	0.989800

Solvation input


CPCM Dielectric	-0.15667617Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.80455788	Eh
Nuclear Repulsion	1492.23755331	Eh
Electronic Energy	-2637.04211119	Eh
One Electron Energy	-4535.06847814	Eh
Two Electron Energy	1898.02636695	Eh
Potential Energy	-2282.24500751	Eh
Kinetic Energy	1137.44044963	Eh
Virial Ratio	2.00647428

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.14243	-0.07179	-1.21421
y	-1.22881	0.09315	-1.13567
z	2.33901	-1.08853	1.25048
μ [Debye]			5.28776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80455788	Eh
Dispersion correction	-0.02137968	Eh
Final Single Point Energy	-1144.67730848	Eh
CPCM Dielectric	-0.15667617	Eh
Nuclear Repulsion	1492.23755331	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF20_orca
O	-3.202232	-0.194518	-1.960704
H	-1.555684	1.078290	0.642753
H	-1.396459	-2.135916	2.528916
O	2.805201	-1.356343	0.388399
H	3.221643	-0.575157	-0.064718
O	1.069961	1.646751	2.565419
H	0.240808	1.311026	2.162433
H	3.322488	-2.128392	0.136646
H	1.547949	0.826780	2.786251
O	-0.964094	0.520695	1.191886
H	-1.517195	-0.173809	1.611393
O	-2.198978	-1.675891	2.178174
H	-2.833145	-1.645887	2.900586
O	2.030559	2.613285	0.294531
H	2.432733	3.469215	0.475895
H	0.765229	-2.191777	3.016952
O	0.545017	0.426951	-2.654621
H	0.493139	-0.203039	-1.829116
H	-0.252195	0.183511	-3.254138
O	0.113652	2.686320	-1.657686
H	-0.774127	2.564885	-1.263211
H	0.745665	2.719619	-0.904343
O	0.055092	-2.866754	2.996626
H	-0.038777	-3.148415	3.909933
H	0.382296	1.388611	-2.280511
O	-2.303261	-2.289930	-0.558498
H	-1.358120	-2.111681	-0.684227
H	-2.431549	-2.129862	0.394664
O	2.072222	-0.971042	2.947928
H	2.789863	-1.174106	3.556351
H	2.437016	-1.126397	2.047080
O	-1.492614	-0.198899	-4.048173
H	-1.385814	-1.118402	-4.315636
H	-2.190292	-0.216836	-3.350603
O	3.710863	0.804244	-0.843964
H	3.341703	0.697096	-1.726830
H	3.146260	1.493165	-0.426458
O	-2.359071	1.993707	-0.606178
H	-2.750856	1.252804	-1.122395
H	-3.089781	2.566772	-0.355552
O	0.327687	-1.030504	-0.624091
H	1.217081	-1.252360	-0.260440
H	-2.933507	-0.978863	-1.414672
H	-0.098274	-0.441038	0.046624
H	-4.143667	-0.298596	-2.134900
H	1.715255	2.267850	1.174045

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.963056
O1	H43	0.992754
H2	O10	0.981039
H3	O12	0.989282
O4	H8	0.962821
O4	H5	0.994480
O6	H9	0.974470
O6	H7	0.981124
O10	H11	0.981959
O12	H13	0.961742
O14	H15	0.962940
O14	H46	0.996136
H16	O23	0.979950
O17	H18	1.039729
O17	H25	1.044618
O17	H19	1.026757
O20	H22	0.983908
O20	H21	0.979034
O23	H24	0.960351
O26	H28	0.974986
O26	H27	0.969986
O29	H31	0.984244
O29	H30	0.962508
O32	H34	0.986752
O32	H33	0.963550
O35	H36	0.962919
O35	H37	0.983717
O38	H39	0.984334
O38	H40	0.961849
O41	H42	0.986146
O41	H44	0.989329

Solvation input


CPCM Dielectric	-0.15673216Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.80447115	Eh
Nuclear Repulsion	1491.52224189	Eh
Electronic Energy	-2636.32671305	Eh
One Electron Energy	-4533.63496022	Eh
Two Electron Energy	1897.30824718	Eh
Potential Energy	-2282.24887768	Eh
Kinetic Energy	1137.44440652	Eh
Virial Ratio	2.00647070

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.14798	-0.08072	-1.22869
y	-1.20597	0.09476	-1.11121
z	2.33085	-1.09608	1.23477
μ [Debye]			5.25184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80447115	Eh
Dispersion correction	-0.02135447	Eh
Final Single Point Energy	-1144.67735972	Eh
CPCM Dielectric	-0.15673216	Eh
Nuclear Repulsion	1491.52224189	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF20_orca
O	-3.201003	-0.194508	-1.958992
H	-1.551799	1.075246	0.640366
H	-1.404049	-2.132824	2.539148
O	2.809127	-1.372181	0.382764
H	3.225403	-0.586609	-0.062446
O	1.069489	1.634604	2.563038
H	0.241710	1.296042	2.158800
H	3.328276	-2.141322	0.125658
H	1.552429	0.816670	2.780382
O	-0.962841	0.514796	1.189757
H	-1.517964	-0.180127	1.605487
O	-2.202066	-1.682612	2.168592
H	-2.850448	-1.645652	2.878161
O	2.020655	2.618916	0.290112
H	2.423181	3.473829	0.475637
H	0.766213	-2.186828	3.047328
O	0.540046	0.430756	-2.655427
H	0.493372	-0.201094	-1.831080
H	-0.254915	0.185778	-3.257443
O	0.104953	2.692600	-1.666545
H	-0.783031	2.570999	-1.272184
H	0.735633	2.727553	-0.912830
O	0.049671	-2.855032	3.045571
H	-0.053670	-3.101706	3.968769
H	0.370413	1.391997	-2.283322
O	-2.292498	-2.300330	-0.569947
H	-1.347699	-2.120055	-0.695695
H	-2.419417	-2.140916	0.383576
O	2.090469	-0.977019	2.948338
H	2.812393	-1.172275	3.554291
H	2.449186	-1.141125	2.046903
O	-1.499345	-0.173729	-4.054648
H	-1.399554	-1.089039	-4.339406
H	-2.194770	-0.199577	-3.355199
O	3.711547	0.801572	-0.832520
H	3.348389	0.696381	-1.718160
H	3.144551	1.490595	-0.419232
O	-2.356280	1.993544	-0.601914
H	-2.750289	1.253770	-1.117623
H	-3.086864	2.561326	-0.339125
O	0.333524	-1.033861	-0.629270
H	1.222392	-1.259143	-0.266702
H	-2.927891	-0.981422	-1.419806
H	-0.093276	-0.448018	0.043243
H	-4.142138	-0.301798	-2.132705
H	1.708326	2.268930	1.167911

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.963028
O1	H43	0.992243
H2	O10	0.981227
H3	O12	0.988349
O4	H8	0.962911
O4	H5	0.994294
O6	H9	0.974415
O6	H7	0.981453
O10	H11	0.981790
O12	H13	0.961901
O14	H15	0.962976
O14	H46	0.995274
H16	O23	0.979761
O17	H18	1.039693
O17	H25	1.044616
O17	H19	1.026840
O20	H22	0.983395
O20	H21	0.979195
O23	H24	0.961157
O26	H28	0.975052
O26	H27	0.970029
O29	H31	0.983968
O29	H30	0.962537
O32	H34	0.986668
O32	H33	0.963762
O35	H36	0.962968
O35	H37	0.983384
O38	H39	0.984106
O38	H40	0.961867
O41	H42	0.986050
O41	H44	0.988759

Solvation input


CPCM Dielectric	-0.15688464Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.80434091	Eh
Nuclear Repulsion	1490.22560862	Eh
Electronic Energy	-2635.02994953	Eh
One Electron Energy	-4531.06312465	Eh
Two Electron Energy	1896.03317512	Eh
Potential Energy	-2282.24711832	Eh
Kinetic Energy	1137.44277741	Eh
Virial Ratio	2.00647203

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16194	-0.09387	-1.25581
y	-1.17917	0.09841	-1.08076
z	2.30561	-1.10895	1.19666
μ [Debye]			5.19492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80434091	Eh
Dispersion correction	-0.02130923	Eh
Final Single Point Energy	-1144.67742044	Eh
CPCM Dielectric	-0.15688464	Eh
Nuclear Repulsion	1490.22560862	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF20_orca
O	-3.201480	-0.194558	-1.958976
H	-1.551001	1.074294	0.639808
H	-1.403781	-2.135224	2.538956
O	2.808520	-1.371009	0.383178
H	3.224862	-0.585222	-0.061224
O	1.070423	1.634793	2.563027
H	0.242602	1.296613	2.158461
H	3.327789	-2.139961	0.125838
H	1.553791	0.816907	2.779612
O	-0.961673	0.513559	1.188616
H	-1.516975	-0.181175	1.604704
O	-2.201094	-1.682900	2.168801
H	-2.849041	-1.646913	2.878998
O	2.021242	2.617046	0.290687
H	2.423576	3.472276	0.475050
H	0.766115	-2.186218	3.048734
O	0.540224	0.431663	-2.657540
H	0.492238	-0.200665	-1.833580
H	-0.257270	0.190753	-3.257885
O	0.104574	2.692066	-1.665076
H	-0.782343	2.569147	-1.268680
H	0.736695	2.728000	-0.912286
O	0.048714	-2.853556	3.048487
H	-0.054707	-3.099874	3.972440
H	0.375497	1.392918	-2.283390
O	-2.292135	-2.299664	-0.570134
H	-1.347598	-2.118446	-0.696352
H	-2.420051	-2.140289	0.383168
O	2.089195	-0.976739	2.948480
H	2.811260	-1.173032	3.553902
H	2.447391	-1.140809	2.046883
O	-1.500954	-0.173821	-4.054482
H	-1.398164	-1.088627	-4.339454
H	-2.195488	-0.202649	-3.354405
O	3.711693	0.801630	-0.832612
H	3.348999	0.695344	-1.718311
H	3.144735	1.490943	-0.420048
O	-2.357371	1.992783	-0.601701
H	-2.750830	1.252934	-1.117794
H	-3.088284	2.561359	-0.340274
O	0.333376	-1.033787	-0.631153
H	1.222252	-1.259318	-0.268341
H	-2.928633	-0.982735	-1.421254
H	-0.092870	-0.448081	0.042188
H	-4.142753	-0.301149	-2.132308
H	1.708270	2.268492	1.168847

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.963016
O1	H43	0.992378
H2	O10	0.981286
H3	O12	0.988595
O4	H8	0.962887
O4	H5	0.994130
O6	H9	0.974418
O6	H7	0.981492
O10	H11	0.981909
O12	H13	0.962034
O14	H15	0.962954
O14	H46	0.995292
H16	O23	0.979798
O17	H18	1.039736
O17	H25	1.044574
O17	H19	1.026863
O20	H22	0.983647
O20	H21	0.979214
O23	H24	0.961799
O26	H28	0.974960
O26	H27	0.970011
O29	H31	0.983921
O29	H30	0.962520
O32	H34	0.986568
O32	H33	0.963662
O35	H36	0.962967
O35	H37	0.983261
O38	H39	0.984144
O38	H40	0.962214
O41	H42	0.986203
O41	H44	0.989002

Solvation input


CPCM Dielectric	-0.15683047Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.80435234	Eh
Nuclear Repulsion	1490.28696198	Eh
Electronic Energy	-2635.09131433	Eh
One Electron Energy	-4531.18952508	Eh
Two Electron Energy	1896.09821076	Eh
Potential Energy	-2282.24511412	Eh
Kinetic Energy	1137.44076178	Eh
Virial Ratio	2.00647382

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.15637	-0.09292	-1.24929
y	-1.17915	0.09827	-1.08088
z	2.30383	-1.10836	1.19548
μ [Debye]			5.18314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80435234	Eh
Dispersion correction	-0.02131158	Eh
Final Single Point Energy	-1144.67738639	Eh
CPCM Dielectric	-0.15683047	Eh
Nuclear Repulsion	1490.28696198	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF20_orca
O	-3.202341	-0.194773	-1.959498
H	-1.546803	1.069024	0.636182
H	-1.402683	-2.134544	2.547828
O	2.808243	-1.373587	0.382208
H	3.223991	-0.586736	-0.059812
O	1.072966	1.630403	2.560987
H	0.245357	1.291224	2.156533
H	3.327704	-2.141541	0.122501
H	1.558699	0.813847	2.777281
O	-0.957704	0.506514	1.183773
H	-1.514349	-0.188445	1.598423
O	-2.198783	-1.689249	2.164618
H	-2.852557	-1.650735	2.869976
O	2.019730	2.613965	0.290452
H	2.421107	3.469504	0.475200
H	0.765107	-2.181797	3.067519
O	0.539908	0.437527	-2.663658
H	0.493024	-0.195770	-1.840434
H	-0.259452	0.197890	-3.262110
O	0.101363	2.693978	-1.662926
H	-0.785228	2.570292	-1.265722
H	0.733572	2.726181	-0.909566
O	0.043592	-2.844742	3.078606
H	-0.064537	-3.074794	4.007826
H	0.375060	1.397568	-2.286897
O	-2.286528	-2.301135	-0.576735
H	-1.342578	-2.117855	-0.704320
H	-2.415713	-2.145051	0.376712
O	2.091964	-0.978818	2.948697
H	2.816736	-1.172740	3.551668
H	2.446778	-1.145326	2.046440
O	-1.505921	-0.164239	-4.056655
H	-1.406263	-1.077230	-4.348109
H	-2.199217	-0.196348	-3.355825
O	3.712830	0.800948	-0.828712
H	3.354076	0.693831	-1.715925
H	3.144711	1.490225	-0.418505
O	-2.359271	1.990659	-0.600281
H	-2.752993	1.250951	-1.116556
H	-3.090848	2.557729	-0.334448
O	0.335679	-1.034498	-0.639959
H	1.223850	-1.261800	-0.275700
H	-2.927077	-0.983485	-1.423544
H	-0.090216	-0.450808	0.036078
H	-4.143806	-0.303147	-2.130687
H	1.708278	2.263990	1.168565

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.963020
O1	H43	0.992514
H2	O10	0.981484
H3	O12	0.989400
O4	H8	0.962830
O4	H5	0.993661
O6	H9	0.974414
O6	H7	0.981612
O10	H11	0.982220
O12	H13	0.962514
O14	H15	0.962903
O14	H46	0.995272
H16	O23	0.979899
O17	H18	1.039693
O17	H25	1.044415
O17	H19	1.026911
O20	H22	0.984010
O20	H21	0.979343
O23	H24	0.963362
O26	H28	0.974737
O26	H27	0.970006
O29	H31	0.983710
O29	H30	0.962535
O32	H34	0.986333
O32	H33	0.963551
O35	H36	0.962977
O35	H37	0.982920
O38	H39	0.984238
O38	H40	0.963037
O41	H42	0.986508
O41	H44	0.989498

Solvation input


CPCM Dielectric	-0.15680591Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.80448643	Eh
Nuclear Repulsion	1489.95651330	Eh
Electronic Energy	-2634.76099973	Eh
One Electron Energy	-4530.53686643	Eh
Two Electron Energy	1895.77586670	Eh
Potential Energy	-2282.23995111	Eh
Kinetic Energy	1137.43546469	Eh
Virial Ratio	2.00647863

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16272	-0.09051	-1.25323
y	-1.16760	0.09986	-1.06774
z	2.30040	-1.10797	1.19243
μ [Debye]			5.16714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80448643	Eh
Dispersion correction	-0.02130227	Eh
Final Single Point Energy	-1144.67746559	Eh
CPCM Dielectric	-0.15680591	Eh
Nuclear Repulsion	1489.9565133	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF20_orca
O	-3.204251	-0.195886	-1.958783
H	-1.541321	1.059494	0.632041
H	-1.403353	-2.138008	2.558870
O	2.806918	-1.379959	0.379533
H	3.223691	-0.590102	-0.055695
O	1.076035	1.621848	2.557533
H	0.249310	1.280546	2.153202
H	3.327740	-2.145738	0.116186
H	1.565266	0.807109	2.773105
O	-0.950683	0.494223	1.175222
H	-1.507668	-0.200812	1.589744
O	-2.194918	-1.698530	2.157867
H	-2.858511	-1.655999	2.854399
O	2.016813	2.609835	0.289464
H	2.417059	3.465862	0.474293
H	0.761958	-2.171489	3.104573
O	0.537460	0.447743	-2.674359
H	0.493593	-0.189786	-1.854597
H	-0.264091	0.210179	-3.270697
O	0.096177	2.697975	-1.659833
H	-0.788789	2.568995	-1.260521
H	0.729827	2.727144	-0.907237
O	0.033868	-2.827262	3.134550
H	-0.081085	-3.028639	4.071125
H	0.370000	1.404957	-2.291891
O	-2.276027	-2.305385	-0.588613
H	-1.333437	-2.116527	-0.718543
H	-2.405352	-2.154072	0.365346
O	2.098269	-0.982797	2.949479
H	2.828152	-1.172869	3.547624
H	2.445821	-1.155020	2.045463
O	-1.516124	-0.143780	-4.061300
H	-1.417074	-1.052517	-4.366658
H	-2.205616	-0.186866	-3.357175
O	3.715535	0.799133	-0.821169
H	3.363676	0.690525	-1.710978
H	3.144308	1.488269	-0.415251
O	-2.361719	1.986039	-0.595949
H	-2.755326	1.247451	-1.114161
H	-3.093774	2.550653	-0.325184
O	0.339916	-1.035109	-0.656040
H	1.226999	-1.264774	-0.290279
H	-2.924939	-0.986957	-1.428102
H	-0.085892	-0.454589	0.023488
H	-4.146114	-0.306130	-2.126761
H	1.706990	2.258598	1.167937

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.963056
O1	H43	0.992689
H2	O10	0.981545
H3	O12	0.990212
O4	H8	0.962821
O4	H5	0.993477
O6	H9	0.974483
O6	H7	0.981552
O10	H11	0.982413
O12	H13	0.962975
O14	H15	0.962882
O14	H46	0.995526
H16	O23	0.980333
O17	H18	1.039412
O17	H25	1.044310
O17	H19	1.026908
O20	H22	0.984258
O20	H21	0.979413
O23	H24	0.964852
O26	H28	0.974504
O26	H27	0.970064
O29	H31	0.983716
O29	H30	0.962618
O32	H34	0.986432
O32	H33	0.963772
O35	H36	0.962996
O35	H37	0.982842
O38	H39	0.984369
O38	H40	0.963331
O41	H42	0.986632
O41	H44	0.989987

Solvation input


CPCM Dielectric	-0.15672201Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.80457738	Eh
Nuclear Repulsion	1489.27701873	Eh
Electronic Energy	-2634.08159611	Eh
One Electron Energy	-4529.19154286	Eh
Two Electron Energy	1895.10994675	Eh
Potential Energy	-2282.23271887	Eh
Kinetic Energy	1137.42814149	Eh
Virial Ratio	2.00648519

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16676	-0.09012	-1.25688
y	-1.15530	0.10371	-1.05160
z	2.28321	-1.10927	1.17394
μ [Debye]			5.12393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80457738	Eh
Dispersion correction	-0.02128185	Eh
Final Single Point Energy	-1144.67749783	Eh
CPCM Dielectric	-0.15672201	Eh
Nuclear Repulsion	1489.27701873	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF20_orca
O	-3.205878	-0.197386	-1.958820
H	-1.539686	1.053593	0.630715
H	-1.399769	-2.136678	2.565360
O	2.803820	-1.379839	0.379121
H	3.222306	-0.590123	-0.055063
O	1.077146	1.619629	2.555746
H	0.251107	1.277427	2.151347
H	3.325032	-2.145577	0.116544
H	1.566104	0.805114	2.773097
O	-0.946860	0.487254	1.170147
H	-1.502746	-0.208201	1.585590
O	-2.191452	-1.703891	2.156518
H	-2.857444	-1.658243	2.850282
O	2.018450	2.605975	0.289921
H	2.418146	3.462411	0.474139
H	0.758612	-2.164569	3.122597
O	0.536955	0.454254	-2.681116
H	0.496599	-0.185038	-1.862976
H	-0.264585	0.213447	-3.276035
O	0.096348	2.699284	-1.654792
H	-0.788707	2.568069	-1.256641
H	0.730140	2.723446	-0.902026
O	0.028634	-2.817572	3.157459
H	-0.085143	-3.014186	4.093208
H	0.364623	1.409329	-2.295464
O	-2.271949	-2.305543	-0.593418
H	-1.329907	-2.114274	-0.724359
H	-2.400162	-2.157427	0.361100
O	2.096658	-0.983871	2.950070
H	2.828861	-1.172920	3.545700
H	2.441168	-1.157028	2.044925
O	-1.520378	-0.136617	-4.062868
H	-1.421710	-1.044257	-4.371090
H	-2.208728	-0.181489	-3.357669
O	3.717748	0.798164	-0.819287
H	3.368450	0.689435	-1.710017
H	3.145048	1.486997	-0.414175
O	-2.363264	1.982472	-0.594266
H	-2.756930	1.243919	-1.112693
H	-3.095169	2.546701	-0.323504
O	0.340741	-1.034089	-0.666498
H	1.226824	-1.264395	-0.299062
H	-2.924779	-0.988402	-1.428787
H	-0.085749	-0.454810	0.014052
H	-4.148048	-0.308119	-2.124912
H	1.708788	2.254568	1.169080

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.963085
O1	H43	0.992803
H2	O10	0.981412
H3	O12	0.990565
O4	H8	0.962789
O4	H5	0.993629
O6	H9	0.974554
O6	H7	0.981316
O10	H11	0.982476
O12	H13	0.962776
O14	H15	0.962900
O14	H46	0.996142
H16	O23	0.980049
O17	H18	1.039075
O17	H25	1.044315
O17	H19	1.026832
O20	H22	0.984344
O20	H21	0.979318
O23	H24	0.962927
O26	H28	0.974413
O26	H27	0.970140
O29	H31	0.983849
O29	H30	0.962619
O32	H34	0.986481
O32	H33	0.963611
O35	H36	0.962928
O35	H37	0.983154
O38	H39	0.984480
O38	H40	0.962991
O41	H42	0.986506
O41	H44	0.990256

Solvation input


CPCM Dielectric	-0.15661182Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.80467505	Eh
Nuclear Repulsion	1489.26786691	Eh
Electronic Energy	-2634.07254196	Eh
One Electron Energy	-4529.16350114	Eh
Two Electron Energy	1895.09095917	Eh
Potential Energy	-2282.23805461	Eh
Kinetic Energy	1137.43337955	Eh
Virial Ratio	2.00648064

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16540	-0.08589	-1.25129
y	-1.15568	0.10561	-1.05006
z	2.28234	-1.10606	1.17628
μ [Debye]			5.11653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80467505	Eh
Dispersion correction	-0.02128254	Eh
Final Single Point Energy	-1144.67751692	Eh
CPCM Dielectric	-0.15661182	Eh
Nuclear Repulsion	1489.26786691	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF20_orca
O	-3.206801	-0.198708	-1.958436
H	-1.538836	1.050390	0.629812
H	-1.397771	-2.138029	2.568198
O	2.801826	-1.381617	0.378134
H	3.221848	-0.592047	-0.055523
O	1.076448	1.617342	2.554945
H	0.251196	1.274409	2.149841
H	3.323461	-2.147456	0.116530
H	1.565061	0.802607	2.772593
O	-0.945445	0.483785	1.168077
H	-1.500583	-0.212408	1.583055
O	-2.188129	-1.707280	2.155647
H	-2.856736	-1.658319	2.846413
O	2.018399	2.605350	0.289565
H	2.419072	3.461167	0.474781
H	0.756771	-2.161384	3.131042
O	0.535651	0.456936	-2.684416
H	0.496812	-0.184359	-1.868085
H	-0.267183	0.218633	-3.278678
O	0.095798	2.699852	-1.653772
H	-0.789546	2.568671	-1.256490
H	0.729793	2.724776	-0.901406
O	0.027249	-2.814620	3.172403
H	-0.089715	-2.997271	4.111004
H	0.365973	1.411466	-2.295919
O	-2.269101	-2.307074	-0.596243
H	-1.326990	-2.115878	-0.727486
H	-2.395050	-2.158823	0.358583
O	2.096677	-0.985316	2.950108
H	2.829798	-1.171952	3.545339
H	2.440495	-1.159176	2.044779
O	-1.522990	-0.130730	-4.064711
H	-1.425311	-1.038023	-4.374128
H	-2.210949	-0.175325	-3.359090
O	3.719119	0.796858	-0.817260
H	3.370801	0.690041	-1.708563
H	3.145888	1.485517	-0.411850
O	-2.363097	1.980351	-0.593185
H	-2.757692	1.241980	-1.111082
H	-3.094685	2.542973	-0.319500
O	0.341045	-1.033784	-0.672137
H	1.226871	-1.264440	-0.304991
H	-2.924071	-0.989854	-1.429539
H	-0.085808	-0.455153	0.008496
H	-4.148889	-0.310227	-2.124347
H	1.708548	2.253063	1.168606

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.963064
O1	H43	0.992764
H2	O10	0.981266
H3	O12	0.990156
O4	H8	0.962834
O4	H5	0.993930
O6	H9	0.974631
O6	H7	0.981200
O10	H11	0.982380
O12	H13	0.962596
O14	H15	0.962947
O14	H46	0.996407
H16	O23	0.980118
O17	H18	1.038828
O17	H25	1.044437
O17	H19	1.026878
O20	H22	0.984188
O20	H21	0.979222
O23	H24	0.963335
O26	H28	0.974440
O26	H27	0.970234
O29	H31	0.983900
O29	H30	0.962600
O32	H34	0.986497
O32	H33	0.963567
O35	H36	0.962890
O35	H37	0.983464
O38	H39	0.984436
O38	H40	0.962636
O41	H42	0.986248
O41	H44	0.990090

Solvation input


CPCM Dielectric	-0.15661813Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.80470610	Eh
Nuclear Repulsion	1489.13004702	Eh
Electronic Energy	-2633.93475312	Eh
One Electron Energy	-4528.88211150	Eh
Two Electron Energy	1894.94735839	Eh
Potential Energy	-2282.23955854	Eh
Kinetic Energy	1137.43485244	Eh
Virial Ratio	2.00647936

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16526	-0.08614	-1.25140
y	-1.13820	0.10726	-1.03095
z	2.28024	-1.10697	1.17327
μ [Debye]			5.08704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.8047061	Eh
Dispersion correction	-0.0212787	Eh
Final Single Point Energy	-1144.6775358	Eh
CPCM Dielectric	-0.15661813	Eh
Nuclear Repulsion	1489.13004702	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF20_orca
O	-3.206801	-0.198708	-1.958436
H	-1.538836	1.050390	0.629812
H	-1.397771	-2.138029	2.568198
O	2.801826	-1.381617	0.378134
H	3.221848	-0.592047	-0.055523
O	1.076448	1.617342	2.554945
H	0.251196	1.274409	2.149841
H	3.323461	-2.147456	0.116530
H	1.565061	0.802607	2.772593
O	-0.945445	0.483785	1.168077
H	-1.500583	-0.212408	1.583055
O	-2.188129	-1.707280	2.155647
H	-2.856736	-1.658319	2.846413
O	2.018399	2.605350	0.289565
H	2.419072	3.461167	0.474781
H	0.756771	-2.161384	3.131042
O	0.535651	0.456936	-2.684416
H	0.496812	-0.184359	-1.868085
H	-0.267183	0.218633	-3.278678
O	0.095798	2.699852	-1.653772
H	-0.789546	2.568671	-1.256490
H	0.729793	2.724776	-0.901406
O	0.027249	-2.814620	3.172403
H	-0.089715	-2.997271	4.111004
H	0.365973	1.411466	-2.295919
O	-2.269101	-2.307074	-0.596243
H	-1.326990	-2.115878	-0.727486
H	-2.395050	-2.158823	0.358583
O	2.096677	-0.985316	2.950108
H	2.829798	-1.171952	3.545339
H	2.440495	-1.159176	2.044779
O	-1.522990	-0.130730	-4.064711
H	-1.425311	-1.038023	-4.374128
H	-2.210949	-0.175325	-3.359090
O	3.719119	0.796858	-0.817260
H	3.370801	0.690041	-1.708563
H	3.145888	1.485517	-0.411850
O	-2.363097	1.980351	-0.593185
H	-2.757692	1.241980	-1.111082
H	-3.094685	2.542973	-0.319500
O	0.341045	-1.033784	-0.672137
H	1.226871	-1.264440	-0.304991
H	-2.924071	-0.989854	-1.429539
H	-0.085808	-0.455153	0.008496
H	-4.148889	-0.310227	-2.124347
H	1.708548	2.253063	1.168606

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.963064
O1	H43	0.992764
H2	O10	0.981266
H3	O12	0.990156
O4	H8	0.962834
O4	H5	0.993930
O6	H9	0.974631
O6	H7	0.981200
O10	H11	0.982380
O12	H13	0.962596
O14	H15	0.962947
O14	H46	0.996407
H16	O23	0.980118
O17	H18	1.038828
O17	H25	1.044437
O17	H19	1.026878
O20	H22	0.984188
O20	H21	0.979222
O23	H24	0.963335
O26	H28	0.974440
O26	H27	0.970234
O29	H31	0.983900
O29	H30	0.962600
O32	H34	0.986497
O32	H33	0.963567
O35	H36	0.962890
O35	H37	0.983464
O38	H39	0.984436
O38	H40	0.962636
O41	H42	0.986248
O41	H44	0.990090

Solvation input


CPCM Dielectric	-0.15661834Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.80470148	Eh
Nuclear Repulsion	1489.13004702	Eh
Electronic Energy	-2633.93474850	Eh
One Electron Energy	-4528.88185281	Eh
Two Electron Energy	1894.94710431	Eh
Potential Energy	-2282.23925253	Eh
Kinetic Energy	1137.43455105	Eh
Virial Ratio	2.00647963

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16526	-0.08609	-1.25135
y	-1.13820	0.10723	-1.03097
z	2.28024	-1.10701	1.17324
μ [Debye]			5.08695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80470148	Eh
Dispersion correction	-0.0212787	Eh
Final Single Point Energy	-1144.67753118	Eh
CPCM Dielectric	-0.15661834	Eh
Nuclear Repulsion	1489.13004702	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/water CONF20_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497023
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H31O15
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances