/15H2O/15-agua/water CONF15

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF15_orca
O	1.664361	2.754627	-0.384539
H	-1.635535	3.444226	0.535678
H	-0.059462	3.899917	1.878137
O	3.615681	-0.892909	0.144766
H	4.569389	-1.018930	0.148462
O	2.829390	0.228086	-2.200533
H	3.071606	1.151358	-2.075575
H	3.403348	-0.499201	-0.733492
H	1.875512	0.215175	-2.005150
O	-2.470988	2.963118	0.309633
H	-3.175264	3.616291	0.355574
O	-0.191229	4.179442	0.966083
H	0.498921	3.689026	0.458407
O	-2.401872	1.090044	-1.754649
H	-2.441301	1.820900	-1.108573
H	-2.823500	0.342038	-1.289389
O	-1.896196	-3.159460	-0.307628
H	-1.262157	-2.951245	-1.021289
H	-1.345536	-3.108691	0.494822
O	-2.601638	0.706807	1.913664
H	-2.603994	1.555190	1.428637
H	-2.964118	0.069143	1.270450
O	-3.408698	-0.968873	-0.170322
H	-4.328363	-1.242548	-0.241857
H	-2.870478	-1.799338	-0.225113
O	2.057927	-3.203329	-0.063752
H	2.650122	-2.433769	0.042937
H	1.510792	-2.987064	-0.840655
O	0.118619	0.259453	-1.271344
H	-0.778341	0.592256	-1.526102
H	0.081248	0.155779	-0.291798
O	0.066126	-2.748606	1.673578
H	0.223742	-3.181442	2.518920
H	0.846748	-2.965211	1.103864
O	-0.016575	-0.017828	1.460880
H	0.012362	-0.985442	1.611556
H	-0.932304	0.265749	1.694133
O	0.173994	-2.368364	-1.989493
H	0.150410	-1.404119	-1.789364
H	0.209372	-2.438703	-2.948759
O	2.474931	1.167771	1.688446
H	2.974560	0.475339	1.217136
H	1.110875	2.111932	-0.848729
H	1.577685	0.788019	1.760461
H	2.042238	2.231423	0.360144

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.985437
O1	H43	0.966890
H2	O10	0.990224
H3	O12	0.962985
O4	H5	0.962005
O4	H8	0.985611
O6	H9	0.973768
O6	H7	0.962660
O10	H11	0.961639
O12	H13	0.987193
O14	H16	0.976601
O14	H15	0.976278
O17	H19	0.974541
O17	H18	0.977073
O20	H21	0.977246
O20	H22	0.975567
O23	H25	0.991138
O23	H24	0.962184
O26	H27	0.976883
O26	H28	0.974528
O29	H31	0.985726
O29	H30	0.990049
O32	H34	0.990385
O32	H33	0.962701
O35	H36	0.979703
O35	H37	0.986601
O38	H40	0.962492
O38	H39	0.985077
O41	H42	0.975307
O41	H44	0.976959

Solvation input


CPCM Dielectric	-0.09644835Eh
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	-1144.34642471	Eh
Nuclear Repulsion	1467.09743946	Eh
Electronic Energy	-2611.44386417	Eh
One Electron Energy	-4503.48186187	Eh
Two Electron Energy	1892.03799770	Eh
Potential Energy	-2281.41860284	Eh
Kinetic Energy	1137.07217813	Eh
Virial Ratio	2.00639735

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36548	0.14375	-0.22173
y	-0.47603	-0.19872	-0.67474
z	-0.08000	-0.20751	-0.28751
μ [Debye]			1.94759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34642471	Eh
Dispersion correction	-0.0210704	Eh
Final Single Point Energy	-1144.22003351	Eh
CPCM Dielectric	-0.09644835	Eh
Nuclear Repulsion	1467.09743946	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF15_orca
O	1.667064	2.762022	-0.378310
H	-1.636348	3.444116	0.534698
H	-0.061299	3.906466	1.877710
O	3.615042	-0.893094	0.146366
H	4.569205	-1.019499	0.145847
O	2.824934	0.222303	-2.199636
H	3.075288	1.144570	-2.079271
H	3.400242	-0.498566	-0.731107
H	1.872055	0.218249	-2.002176
O	-2.472226	2.962890	0.308875
H	-3.176905	3.616057	0.356872
O	-0.193261	4.181276	0.964682
H	0.499906	3.692554	0.460170
O	-2.397677	1.088468	-1.753413
H	-2.442652	1.820616	-1.108890
H	-2.824854	0.342627	-1.288759
O	-1.895758	-3.161177	-0.308611
H	-1.263232	-2.951661	-1.022649
H	-1.343177	-3.111013	0.492380
O	-2.596784	0.706334	1.912175
H	-2.605304	1.555251	1.427644
H	-2.965651	0.070212	1.270142
O	-3.407297	-0.969400	-0.168908
H	-4.326721	-1.242747	-0.242031
H	-2.868667	-1.799991	-0.224744
O	2.055886	-3.201825	-0.063876
H	2.649590	-2.432517	0.038554
H	1.509979	-2.986281	-0.841952
O	0.118289	0.254503	-1.270417
H	-0.777537	0.590321	-1.523650
H	0.082650	0.153088	-0.290699
O	0.065533	-2.748303	1.673878
H	0.222907	-3.179840	2.519485
H	0.845614	-2.965961	1.103671
O	-0.015060	-0.019019	1.459011
H	0.013223	-0.986615	1.612517
H	-0.930078	0.265671	1.692137
O	0.172410	-2.370508	-1.990543
H	0.150121	-1.406282	-1.791071
H	0.208532	-2.440463	-2.949580
O	2.474277	1.167728	1.688922
H	2.973510	0.475312	1.217228
H	1.115494	2.120453	-0.847202
H	1.576942	0.788281	1.760450
H	2.044205	2.233439	0.362366

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.985006
O1	H43	0.967316
H2	O10	0.990589
H3	O12	0.962577
O4	H5	0.962500
O4	H8	0.985774
O6	H9	0.973132
O6	H7	0.963193
O10	H11	0.962031
O12	H13	0.986844
O14	H16	0.977068
O14	H15	0.976460
O17	H19	0.974397
O17	H18	0.976645
O20	H21	0.977498
O20	H22	0.976176
O23	H25	0.991525
O23	H24	0.961980
O26	H27	0.977144
O26	H28	0.974616
O29	H31	0.985598
O29	H30	0.989649
O32	H34	0.990473
O32	H33	0.962311
O35	H36	0.980105
O35	H37	0.986232
O38	H40	0.962263
O38	H39	0.984895
O41	H42	0.975279
O41	H44	0.976886

Solvation input


CPCM Dielectric	-0.09636199Eh
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	-1144.34644062	Eh
Nuclear Repulsion	1467.27640956	Eh
Electronic Energy	-2611.62285019	Eh
One Electron Energy	-4503.87593734	Eh
Two Electron Energy	1892.25308715	Eh
Potential Energy	-2281.42207267	Eh
Kinetic Energy	1137.07563205	Eh
Virial Ratio	2.00639431

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36932	0.14328	-0.22604
y	-0.45659	-0.19673	-0.65332
z	-0.09348	-0.20646	-0.29993
μ [Debye]			1.91544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34644062	Eh
Dispersion correction	-0.02107094	Eh
Final Single Point Energy	-1144.22006319	Eh
CPCM Dielectric	-0.09636199	Eh
Nuclear Repulsion	1467.27640956	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF15_orca
O	1.674183	2.777197	-0.367441
H	-1.639266	3.446177	0.533753
H	-0.065856	3.918982	1.875560
O	3.612159	-0.893500	0.147590
H	4.566837	-1.020123	0.141699
O	2.817125	0.213317	-2.198594
H	3.074439	1.134759	-2.083931
H	3.393999	-0.503203	-0.731319
H	1.865683	0.215420	-1.995354
O	-2.474869	2.963272	0.307966
H	-3.180981	3.615283	0.358153
O	-0.198002	4.187727	0.961164
H	0.499037	3.700767	0.460168
O	-2.392139	1.087385	-1.752962
H	-2.437437	1.818126	-1.106500
H	-2.818217	0.341230	-1.286693
O	-1.895694	-3.164143	-0.311163
H	-1.263282	-2.955525	-1.025085
H	-1.341865	-3.114202	0.488855
O	-2.591228	0.706365	1.911544
H	-2.599506	1.554343	1.424615
H	-2.958070	0.070213	1.267249
O	-3.404140	-0.969660	-0.167178
H	-4.323589	-1.242095	-0.240696
H	-2.865654	-1.800920	-0.223251
O	2.052901	-3.200687	-0.065787
H	2.644808	-2.429446	0.037046
H	1.507801	-2.982539	-0.843981
O	0.118994	0.247125	-1.269199
H	-0.776955	0.583266	-1.521575
H	0.084372	0.145857	-0.289225
O	0.064278	-2.748550	1.672364
H	0.221283	-3.177440	2.518977
H	0.845585	-2.964369	1.102699
O	-0.013195	-0.021432	1.456193
H	0.014777	-0.989425	1.611461
H	-0.928209	0.263807	1.688668
O	0.169798	-2.374343	-1.993188
H	0.146140	-1.410084	-1.793409
H	0.205895	-2.442757	-2.952151
O	2.472803	1.167241	1.689092
H	2.972118	0.475313	1.216814
H	1.124141	2.135392	-0.837979
H	1.575436	0.787481	1.759319
H	2.045932	2.246463	0.374107

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.984769
O1	H43	0.967402
H2	O10	0.991166
H3	O12	0.962188
O4	H5	0.963057
O4	H8	0.986107
O6	H7	0.963542
O6	H9	0.972909
O10	H11	0.962409
O12	H13	0.986910
O14	H16	0.977597
O14	H15	0.976702
O17	H19	0.974294
O17	H18	0.976295
O20	H21	0.977873
O20	H22	0.976923
O23	H25	0.992020
O23	H24	0.961776
O26	H27	0.977620
O26	H28	0.974838
O29	H31	0.985801
O29	H30	0.989651
O32	H34	0.990725
O32	H33	0.961952
O35	H36	0.980766
O35	H37	0.986234
O38	H40	0.962078
O38	H39	0.985021
O41	H42	0.975257
O41	H44	0.976943

Solvation input


CPCM Dielectric	-0.09659857Eh
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	-1144.34649289	Eh
Nuclear Repulsion	1467.40904569	Eh
Electronic Energy	-2611.75553858	Eh
One Electron Energy	-4504.12498343	Eh
Two Electron Energy	1892.36944486	Eh
Potential Energy	-2281.42009623	Eh
Kinetic Energy	1137.07360334	Eh
Virial Ratio	2.00639615

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36337	0.14109	-0.22228
y	-0.44438	-0.19364	-0.63802
z	-0.09390	-0.20450	-0.29840
μ [Debye]			1.87735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34649289	Eh
Dispersion correction	-0.02107813	Eh
Final Single Point Energy	-1144.22010617	Eh
CPCM Dielectric	-0.09659857	Eh
Nuclear Repulsion	1467.40904569	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF15_orca
O	1.677668	2.785573	-0.359800
H	-1.640687	3.447566	0.531827
H	-0.071709	3.927968	1.875495
O	3.609171	-0.894370	0.147411
H	4.563686	-1.021194	0.140590
O	2.811774	0.208788	-2.197642
H	3.071896	1.129671	-2.087116
H	3.391072	-0.502526	-0.730969
H	1.860235	0.213628	-1.992537
O	-2.475859	2.963283	0.307397
H	-3.182701	3.614310	0.358030
O	-0.202300	4.193201	0.959734
H	0.498254	3.707006	0.462180
O	-2.388166	1.085397	-1.751671
H	-2.435658	1.817052	-1.106255
H	-2.815850	0.340238	-1.285367
O	-1.896217	-3.166459	-0.311870
H	-1.263819	-2.958136	-1.026208
H	-1.342288	-3.115615	0.488103
O	-2.586500	0.705833	1.909859
H	-2.597153	1.554143	1.423365
H	-2.955387	0.070195	1.266165
O	-3.401200	-0.970235	-0.165602
H	-4.321006	-1.241703	-0.239274
H	-2.863548	-1.801788	-0.224146
O	2.050747	-3.200283	-0.066524
H	2.642666	-2.428843	0.035526
H	1.505636	-2.982774	-0.845080
O	0.120887	0.241970	-1.268759
H	-0.773731	0.582941	-1.520436
H	0.087673	0.143829	-0.288121
O	0.063781	-2.748229	1.671539
H	0.220824	-3.176619	2.518519
H	0.843841	-2.965914	1.100720
O	-0.010685	-0.023348	1.454680
H	0.015898	-0.991470	1.609770
H	-0.925625	0.263252	1.686958
O	0.167587	-2.377413	-1.994860
H	0.145207	-1.413117	-1.793705
H	0.204149	-2.444643	-2.954006
O	2.472408	1.167294	1.690589
H	2.972050	0.476381	1.217003
H	1.130331	2.145143	-0.834622
H	1.574844	0.787325	1.758659
H	2.050143	2.250772	0.378912

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.985112
O1	H43	0.967049
H2	O10	0.991167
H3	O12	0.962300
O4	H5	0.962928
O4	H8	0.986235
O6	H7	0.963278
O6	H9	0.973405
O10	H11	0.962302
O12	H13	0.987280
O14	H16	0.977556
O14	H15	0.976799
O17	H19	0.974361
O17	H18	0.976527
O20	H21	0.977967
O20	H22	0.976962
O23	H25	0.991956
O23	H24	0.961855
O26	H27	0.977702
O26	H28	0.974990
O29	H31	0.986096
O29	H30	0.989921
O32	H34	0.990815
O32	H33	0.962058
O35	H36	0.980826
O35	H37	0.986513
O38	H40	0.962194
O38	H39	0.985308
O41	H42	0.975339
O41	H44	0.977052

Solvation input


CPCM Dielectric	-0.09658909Eh
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	-1144.34654023	Eh
Nuclear Repulsion	1467.53978251	Eh
Electronic Energy	-2611.88632274	Eh
One Electron Energy	-4504.40322976	Eh
Two Electron Energy	1892.51690702	Eh
Potential Energy	-2281.42120679	Eh
Kinetic Energy	1137.07466656	Eh
Virial Ratio	2.00639525

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36370	0.13738	-0.22633
y	-0.42860	-0.19053	-0.61913
z	-0.10403	-0.20249	-0.30652
μ [Debye]			1.84784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34654023	Eh
Dispersion correction	-0.02108032	Eh
Final Single Point Energy	-1144.22013492	Eh
CPCM Dielectric	-0.09658909	Eh
Nuclear Repulsion	1467.53978251	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF15_orca
O	1.695992	2.820331	-0.325945
H	-1.648159	3.455696	0.525850
H	-0.098580	3.976254	1.874969
O	3.595652	-0.896621	0.147080
H	4.549110	-1.026231	0.130059
O	2.782487	0.189723	-2.192580
H	3.066733	1.106025	-2.106839
H	3.369847	-0.508420	-0.731944
H	1.831417	0.219465	-1.973657
O	-2.478885	2.963540	0.303035
H	-3.191533	3.607206	0.357870
O	-0.222012	4.218698	0.950863
H	0.496202	3.734622	0.473288
O	-2.369930	1.077947	-1.746766
H	-2.426629	1.812949	-1.105626
H	-2.802503	0.335131	-1.281848
O	-1.899367	-3.177025	-0.316046
H	-1.267585	-2.969225	-1.032574
H	-1.344304	-3.126573	0.483483
O	-2.565586	0.703947	1.901310
H	-2.585805	1.553438	1.416733
H	-2.940812	0.068436	1.261205
O	-3.387207	-0.972320	-0.160996
H	-4.308877	-1.238820	-0.234184
H	-2.854754	-1.806644	-0.221433
O	2.041380	-3.199904	-0.069717
H	2.633802	-2.428251	0.030699
H	1.496653	-2.986642	-0.850335
O	0.131044	0.220813	-1.266980
H	-0.759920	0.574919	-1.517699
H	0.101966	0.132246	-0.284032
O	0.059966	-2.748853	1.665945
H	0.218388	-3.172779	2.515510
H	0.839839	-2.967038	1.094280
O	0.001032	-0.031749	1.447899
H	0.022719	-1.000239	1.603592
H	-0.913715	0.260412	1.679516
O	0.158352	-2.390592	-2.001238
H	0.139996	-1.426147	-1.793981
H	0.196737	-2.453499	-2.961120
O	2.470871	1.167705	1.698576
H	2.972788	0.482131	1.219224
H	1.160679	2.187455	-0.821645
H	1.572979	0.785281	1.757097
H	2.061727	2.271333	0.407892

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.986751
O1	H43	0.965821
H2	O10	0.990944
H3	O12	0.963321
O4	H5	0.962378
O4	H8	0.987102
O6	H7	0.963201
O6	H9	0.976394
O10	H11	0.961863
O12	H13	0.989060
O14	H16	0.977263
O14	H15	0.976987
O17	H19	0.974621
O17	H18	0.977620
O20	H21	0.978192
O20	H22	0.976936
O23	H25	0.991592
O23	H24	0.962213
O26	H27	0.978006
O26	H28	0.975486
O29	H31	0.987358
O29	H30	0.990993
O32	H34	0.991266
O32	H33	0.962586
O35	H36	0.981164
O35	H37	0.987809
O38	H40	0.962707
O38	H39	0.986634
O41	H42	0.975557
O41	H44	0.977693

Solvation input


CPCM Dielectric	-0.09653454Eh
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	-1144.34674968	Eh
Nuclear Repulsion	1468.18223612	Eh
Electronic Energy	-2612.52898581	Eh
One Electron Energy	-4505.77536051	Eh
Two Electron Energy	1893.24637471	Eh
Potential Energy	-2281.41897613	Eh
Kinetic Energy	1137.07222644	Eh
Virial Ratio	2.00639759

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36555	0.11639	-0.24916
y	-0.36523	-0.17755	-0.54279
z	-0.12863	-0.19266	-0.32128
μ [Debye]			1.72378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34674968	Eh
Dispersion correction	-0.02108915	Eh
Final Single Point Energy	-1144.22019743	Eh
CPCM Dielectric	-0.09653454	Eh
Nuclear Repulsion	1468.18223612	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF15_orca
O	1.691384	2.809813	-0.334003
H	-1.645893	3.455119	0.527121
H	-0.092048	3.964843	1.874927
O	3.598115	-0.896155	0.145733
H	4.551750	-1.025416	0.131829
O	2.788487	0.198191	-2.193753
H	3.064610	1.115643	-2.100689
H	3.373976	-0.505574	-0.732403
H	1.837453	0.219359	-1.977831
O	-2.476985	2.963851	0.303641
H	-3.189154	3.608334	0.356674
O	-0.216576	4.214097	0.953420
H	0.494903	3.727737	0.470296
O	-2.374201	1.080247	-1.748501
H	-2.427170	1.814396	-1.106445
H	-2.804196	0.336082	-1.283351
O	-1.899070	-3.174996	-0.314374
H	-1.267139	-2.967280	-1.030347
H	-1.344685	-3.124170	0.485473
O	-2.570747	0.704870	1.903358
H	-2.587368	1.553946	1.418429
H	-2.943027	0.068312	1.262784
O	-3.390623	-0.971934	-0.162679
H	-4.311951	-1.239237	-0.235390
H	-2.857403	-1.805890	-0.223327
O	2.043934	-3.201410	-0.068994
H	2.635913	-2.429850	0.032737
H	1.498919	-2.988069	-0.849008
O	0.129695	0.226387	-1.267950
H	-0.762392	0.575862	-1.519459
H	0.099189	0.134977	-0.285712
O	0.060858	-2.748970	1.667169
H	0.219370	-3.174444	2.515740
H	0.840464	-2.967804	1.095474
O	-0.001254	-0.028811	1.449892
H	0.022109	-0.997229	1.605134
H	-0.916250	0.261459	1.681383
O	0.160239	-2.387699	-1.998855
H	0.141627	-1.423371	-1.793206
H	0.198253	-2.452196	-2.958437
O	2.471675	1.167756	1.697027
H	2.973028	0.480666	1.219587
H	1.152892	2.176136	-0.825427
H	1.574158	0.785367	1.758881
H	2.057339	2.265162	0.402175

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.986167
O1	H43	0.965928
H2	O10	0.990960
H3	O12	0.962710
O4	H5	0.962456
O4	H8	0.986871
O6	H7	0.962613
O6	H9	0.975467
O10	H11	0.961954
O12	H13	0.988007
O14	H16	0.977262
O14	H15	0.976738
O17	H19	0.974516
O17	H18	0.977292
O20	H21	0.977938
O20	H22	0.976798
O23	H25	0.991708
O23	H24	0.962072
O26	H27	0.977800
O26	H28	0.975181
O29	H31	0.986954
O29	H30	0.990560
O32	H34	0.991216
O32	H33	0.962407
O35	H36	0.981060
O35	H37	0.987452
O38	H40	0.962498
O38	H39	0.986188
O41	H42	0.975396
O41	H44	0.977540

Solvation input


CPCM Dielectric	-0.09652173Eh
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	-1144.34671784	Eh
Nuclear Repulsion	1468.00458648	Eh
Electronic Energy	-2612.35130432	Eh
One Electron Energy	-4505.38570642	Eh
Two Electron Energy	1893.03440210	Eh
Potential Energy	-2281.42268559	Eh
Kinetic Energy	1137.07596775	Eh
Virial Ratio	2.00639425

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36840	0.11861	-0.24979
y	-0.38922	-0.17971	-0.56893
z	-0.12040	-0.19273	-0.31314
μ [Debye]			1.76857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34671784	Eh
Dispersion correction	-0.02108628	Eh
Final Single Point Energy	-1144.2202085	Eh
CPCM Dielectric	-0.09652173	Eh
Nuclear Repulsion	1468.00458648	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF15_orca
O	1.691384	2.809813	-0.334003
H	-1.645893	3.455119	0.527121
H	-0.092048	3.964843	1.874927
O	3.598115	-0.896155	0.145733
H	4.551750	-1.025416	0.131829
O	2.788487	0.198191	-2.193753
H	3.064610	1.115643	-2.100689
H	3.373976	-0.505574	-0.732403
H	1.837453	0.219359	-1.977831
O	-2.476985	2.963851	0.303641
H	-3.189154	3.608334	0.356674
O	-0.216576	4.214097	0.953420
H	0.494903	3.727737	0.470296
O	-2.374201	1.080247	-1.748501
H	-2.427170	1.814396	-1.106445
H	-2.804196	0.336082	-1.283351
O	-1.899070	-3.174996	-0.314374
H	-1.267139	-2.967280	-1.030347
H	-1.344685	-3.124170	0.485473
O	-2.570747	0.704870	1.903358
H	-2.587368	1.553946	1.418429
H	-2.943027	0.068312	1.262784
O	-3.390623	-0.971934	-0.162679
H	-4.311951	-1.239237	-0.235390
H	-2.857403	-1.805890	-0.223327
O	2.043934	-3.201410	-0.068994
H	2.635913	-2.429850	0.032737
H	1.498919	-2.988069	-0.849008
O	0.129695	0.226387	-1.267950
H	-0.762392	0.575862	-1.519459
H	0.099189	0.134977	-0.285712
O	0.060858	-2.748970	1.667169
H	0.219370	-3.174444	2.515740
H	0.840464	-2.967804	1.095474
O	-0.001254	-0.028811	1.449892
H	0.022109	-0.997229	1.605134
H	-0.916250	0.261459	1.681383
O	0.160239	-2.387699	-1.998855
H	0.141627	-1.423371	-1.793206
H	0.198253	-2.452196	-2.958437
O	2.471675	1.167756	1.697027
H	2.973028	0.480666	1.219587
H	1.152892	2.176136	-0.825427
H	1.574158	0.785367	1.758881
H	2.057339	2.265162	0.402175

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.986167
O1	H43	0.965928
H2	O10	0.990960
H3	O12	0.962710
O4	H5	0.962456
O4	H8	0.986871
O6	H7	0.962613
O6	H9	0.975467
O10	H11	0.961954
O12	H13	0.988007
O14	H16	0.977262
O14	H15	0.976738
O17	H19	0.974516
O17	H18	0.977292
O20	H21	0.977938
O20	H22	0.976798
O23	H25	0.991708
O23	H24	0.962072
O26	H27	0.977800
O26	H28	0.975181
O29	H31	0.986954
O29	H30	0.990560
O32	H34	0.991216
O32	H33	0.962407
O35	H36	0.981060
O35	H37	0.987452
O38	H40	0.962498
O38	H39	0.986188
O41	H42	0.975396
O41	H44	0.977540

Solvation input


CPCM Dielectric	-0.09652144Eh
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	-1144.34668546	Eh
Nuclear Repulsion	1468.00458648	Eh
Electronic Energy	-2612.35127193	Eh
One Electron Energy	-4505.38360483	Eh
Two Electron Energy	1893.03233289	Eh
Potential Energy	-2281.42033365	Eh
Kinetic Energy	1137.07364819	Eh
Virial Ratio	2.00639628

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36840	0.11870	-0.24970
y	-0.38922	-0.17977	-0.56899
z	-0.12040	-0.19281	-0.31321
μ [Debye]			1.76869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34668546	Eh
Dispersion correction	-0.02108628	Eh
Final Single Point Energy	-1144.22017612	Eh
CPCM Dielectric	-0.09652144	Eh
Nuclear Repulsion	1468.00458648	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF15_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496735
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30O15
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