/15H2O/15-agua/water CONF67

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF67_orca
O	3.128234	1.064178	1.813141
H	-0.326813	2.087981	0.153131
H	-1.234809	2.071453	-3.300399
O	2.358506	-1.584183	2.474586
H	2.755749	-0.702841	2.347173
O	-0.551091	3.255959	1.352160
H	0.010170	4.003887	1.113715
H	1.442023	-1.382529	2.753394
H	-0.053238	2.798236	2.073579
O	-0.191479	1.310067	-0.445198
H	-0.628853	0.561705	0.021461
O	-1.195497	1.192367	-2.908831
H	-0.866060	1.328767	-1.984915
O	-3.707854	1.021113	0.346712
H	-3.732702	0.663216	-0.570224
H	-3.177321	1.823322	0.278028
O	-0.174202	-0.712456	3.150263
H	-0.682568	-1.113030	3.862214
H	-0.749839	-0.746202	2.350373
O	-3.551978	-0.128935	-2.153071
H	-3.125479	-0.960066	-1.876562
H	-2.808024	0.391006	-2.512632
O	2.407700	0.565618	-0.778597
H	1.474088	0.857278	-0.663279
H	2.379539	-0.401090	-0.624673
O	2.267266	-2.154067	-0.134185
H	2.261244	-2.016844	0.848205
H	3.114154	-2.565365	-0.334609
O	0.855528	1.905483	3.215846
H	1.690261	1.719894	2.745963
H	0.428380	1.029365	3.278884
O	0.435298	-2.593649	-2.197470
H	0.644259	-1.791571	-2.721501
H	1.019686	-2.523426	-1.420567
O	-1.590554	-0.624153	0.894187
H	-2.406002	-0.074853	0.844612
H	-1.714584	-1.328867	0.215651
O	-1.989718	-2.303930	-1.171348
H	-2.319266	-3.187842	-0.978387
H	-1.095021	-2.428972	-1.587200
O	1.124694	-0.242689	-3.510418
H	0.302806	0.275511	-3.404229
H	2.938021	0.969720	0.851095
H	1.696731	0.079311	-2.800721
H	4.022376	1.414083	1.875767

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	0.962209
O1	H43	0.985209
H2	O10	0.990688
H3	O12	0.963153
O4	H5	0.975090
O4	H8	0.978948
O6	H9	0.988844
O6	H7	0.965021
O10	H11	0.984435
O12	H13	0.990330
O14	H16	0.964221
O14	H15	0.984621
O17	H19	0.986063
O17	H18	0.962169
O20	H22	0.976263
O20	H21	0.974237
O23	H24	0.984883
O23	H25	0.979291
O26	H28	0.962577
O26	H27	0.991946
O29	H30	0.975711
O29	H31	0.976735
O32	H34	0.974689
O32	H33	0.980613
O35	H37	0.986112
O35	H36	0.984451
O38	H39	0.962879
O38	H40	0.994510
O41	H44	0.966737
O41	H42	0.977398

Solvation input


CPCM Dielectric	-0.09912894Eh
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	-1144.34592699	Eh
Nuclear Repulsion	1459.47273640	Eh
Electronic Energy	-2603.81866339	Eh
One Electron Energy	-4488.01050091	Eh
Two Electron Energy	1884.19183752	Eh
Potential Energy	-2281.38732695	Eh
Kinetic Energy	1137.04139997	Eh
Virial Ratio	2.00642415

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.67238	-0.01211	1.66028
y	0.75728	-0.03983	0.71745
z	0.78058	0.22648	1.00706
μ [Debye]			5.26184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34592699	Eh
Dispersion correction	-0.02062411	Eh
Final Single Point Energy	-1144.21939311	Eh
CPCM Dielectric	-0.09912894	Eh
Nuclear Repulsion	1459.4727364	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF67_orca
O	3.128404	1.064664	1.813177
H	-0.326236	2.087156	0.153689
H	-1.238699	2.071698	-3.298828
O	2.358868	-1.583029	2.473938
H	2.757486	-0.702656	2.346727
O	-0.548628	3.256956	1.355366
H	0.009126	4.002965	1.111834
H	1.443134	-1.380135	2.752774
H	-0.047803	2.798546	2.073967
O	-0.192653	1.310741	-0.445926
H	-0.629063	0.562778	0.021261
O	-1.194919	1.192360	-2.909360
H	-0.871787	1.329421	-1.983768
O	-3.708185	1.019886	0.343214
H	-3.728049	0.658651	-0.571733
H	-3.181975	1.823171	0.271198
O	-0.175331	-0.711828	3.151246
H	-0.682795	-1.111311	3.864324
H	-0.751573	-0.744929	2.352287
O	-3.548985	-0.127558	-2.153189
H	-3.121925	-0.956665	-1.873966
H	-2.805213	0.394481	-2.508841
O	2.408122	0.566281	-0.778830
H	1.475339	0.856869	-0.659809
H	2.380977	-0.399954	-0.623194
O	2.266437	-2.154999	-0.134791
H	2.260047	-2.016359	0.847305
H	3.114589	-2.564146	-0.332998
O	0.854854	1.905605	3.217592
H	1.689718	1.718767	2.748856
H	0.424925	1.031694	3.277323
O	0.432955	-2.592199	-2.198093
H	0.643095	-1.790236	-2.721507
H	1.019035	-2.523468	-1.422398
O	-1.591154	-0.626487	0.895298
H	-2.405816	-0.077866	0.842201
H	-1.712612	-1.330442	0.216104
O	-1.990290	-2.305190	-1.171577
H	-2.318483	-3.188669	-0.977194
H	-1.095457	-2.429666	-1.587467
O	1.123959	-0.243652	-3.512692
H	0.302318	0.274091	-3.405308
H	2.939179	0.964319	0.852423
H	1.695312	0.080384	-2.803568
H	4.023472	1.411936	1.874100

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	0.962006
O1	H43	0.984339
H2	O10	0.990052
H3	O12	0.962724
O4	H5	0.974749
O4	H8	0.978511
O6	H9	0.988612
O6	H7	0.962770
O10	H11	0.983954
O12	H13	0.989909
O14	H16	0.962990
O14	H15	0.983877
O17	H19	0.985640
O17	H18	0.962074
O20	H22	0.975812
O20	H21	0.973532
O23	H24	0.984221
O23	H25	0.979066
O26	H28	0.962314
O26	H27	0.991854
O29	H30	0.975510
O29	H31	0.975770
O32	H34	0.974637
O32	H33	0.980442
O35	H37	0.985702
O35	H36	0.983605
O38	H39	0.962305
O38	H40	0.994578
O41	H44	0.966592
O41	H42	0.977079

Solvation input


CPCM Dielectric	-0.09939380Eh
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	-1144.34596005	Eh
Nuclear Repulsion	1459.46391527	Eh
Electronic Energy	-2603.80987532	Eh
One Electron Energy	-4487.95389406	Eh
Two Electron Energy	1884.14401874	Eh
Potential Energy	-2281.41929848	Eh
Kinetic Energy	1137.07333843	Eh
Virial Ratio	2.00639591

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.67584	-0.00487	1.67097
y	0.75522	-0.04108	0.71414
z	0.78662	0.22166	1.00828
μ [Debye]			5.28228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34596005	Eh
Dispersion correction	-0.0206256	Eh
Final Single Point Energy	-1144.21949547	Eh
CPCM Dielectric	-0.0993938	Eh
Nuclear Repulsion	1459.46391527	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF67_orca
O	3.130223	1.063080	1.815015
H	-0.327086	2.086175	0.154413
H	-1.243969	2.071771	-3.298892
O	2.359090	-1.582222	2.473813
H	2.758843	-0.702597	2.346700
O	-0.545398	3.258656	1.358011
H	0.012081	4.002541	1.112111
H	1.443909	-1.378413	2.752602
H	-0.046611	2.798191	2.076600
O	-0.193112	1.311136	-0.445795
H	-0.629334	0.563289	0.020623
O	-1.197107	1.193143	-2.908677
H	-0.869226	1.332199	-1.985504
O	-3.709345	1.018105	0.338895
H	-3.727170	0.656801	-0.575768
H	-3.184688	1.821571	0.265465
O	-0.176835	-0.710199	3.153325
H	-0.683784	-1.109063	3.867007
H	-0.751848	-0.745433	2.353987
O	-3.544704	-0.126287	-2.151121
H	-3.118435	-0.955915	-1.873647
H	-2.801540	0.394931	-2.508767
O	2.410536	0.566403	-0.776654
H	1.477550	0.856686	-0.663027
H	2.381243	-0.399985	-0.623892
O	2.265728	-2.155982	-0.135186
H	2.259630	-2.016607	0.846691
H	3.114828	-2.563665	-0.331863
O	0.854501	1.906723	3.218839
H	1.689569	1.718994	2.751255
H	0.424319	1.033661	3.279905
O	0.430738	-2.591027	-2.198951
H	0.640969	-1.789170	-2.722471
H	1.017106	-2.521655	-1.423597
O	-1.591674	-0.629349	0.896779
H	-2.404993	-0.080016	0.842569
H	-1.713927	-1.332888	0.217743
O	-1.990540	-2.306959	-1.171589
H	-2.317684	-3.190358	-0.976468
H	-1.095563	-2.430516	-1.587837
O	1.121145	-0.244571	-3.515648
H	0.300588	0.274339	-3.406677
H	2.936924	0.966529	0.855352
H	1.693026	0.080463	-2.807484
H	4.025704	1.409484	1.873029

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	0.961898
O1	H43	0.983687
H2	O10	0.989386
H3	O12	0.962523
O4	H5	0.974526
O4	H8	0.978171
O6	H9	0.988528
O6	H7	0.961569
O10	H11	0.983418
O12	H13	0.989490
O14	H16	0.962400
O14	H15	0.983599
O17	H19	0.985303
O17	H18	0.961994
O20	H22	0.975639
O20	H21	0.973129
O23	H24	0.983686
O23	H25	0.978826
O26	H28	0.962215
O26	H27	0.991738
O29	H30	0.975303
O29	H31	0.975204
O32	H34	0.974584
O32	H33	0.980431
O35	H37	0.985395
O35	H36	0.982951
O38	H39	0.962023
O38	H40	0.994742
O41	H44	0.966536
O41	H42	0.976963

Solvation input


CPCM Dielectric	-0.09935666Eh
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	-1144.34590190	Eh
Nuclear Repulsion	1459.31952574	Eh
Electronic Energy	-2603.66542764	Eh
One Electron Energy	-4487.65233306	Eh
Two Electron Energy	1883.98690542	Eh
Potential Energy	-2281.43336076	Eh
Kinetic Energy	1137.08745885	Eh
Virial Ratio	2.00638336

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.67633	0.00463	1.68095
y	0.75749	-0.04285	0.71464
z	0.77247	0.21274	0.98521
μ [Debye]			5.27504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.3459019	Eh
Dispersion correction	-0.02061941	Eh
Final Single Point Energy	-1144.21951574	Eh
CPCM Dielectric	-0.09935666	Eh
Nuclear Repulsion	1459.31952574	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF67_orca
O	3.131651	1.063580	1.815620
H	-0.326549	2.086136	0.155200
H	-1.249691	2.074779	-3.297704
O	2.359788	-1.580598	2.473672
H	2.759193	-0.700765	2.346301
O	-0.541701	3.259967	1.362638
H	0.013650	4.003928	1.111430
H	1.445025	-1.377513	2.753520
H	-0.041086	2.800231	2.080525
O	-0.194587	1.312221	-0.446135
H	-0.629097	0.564305	0.020742
O	-1.198540	1.195163	-2.910050
H	-0.873472	1.333244	-1.985866
O	-3.712532	1.016300	0.332189
H	-3.726779	0.652430	-0.582282
H	-3.187197	1.819424	0.257419
O	-0.178488	-0.708698	3.156590
H	-0.684534	-1.106158	3.871630
H	-0.754026	-0.744586	2.357877
O	-3.539096	-0.126356	-2.152096
H	-3.113941	-0.956249	-1.873459
H	-2.794922	0.395450	-2.507943
O	2.412278	0.566392	-0.778745
H	1.480531	0.857095	-0.660358
H	2.382806	-0.399701	-0.624979
O	2.264371	-2.157080	-0.135834
H	2.258146	-2.016381	0.845737
H	3.114612	-2.563528	-0.330633
O	0.854946	1.907961	3.222246
H	1.689965	1.720047	2.755073
H	0.423604	1.035418	3.282539
O	0.427670	-2.589431	-2.200479
H	0.637819	-1.787541	-2.724262
H	1.015117	-2.520383	-1.425963
O	-1.593281	-0.632504	0.899261
H	-2.406451	-0.083747	0.843092
H	-1.713774	-1.335673	0.219658
O	-1.990879	-2.309481	-1.170991
H	-2.317139	-3.193189	-0.975455
H	-1.095828	-2.431823	-1.588119
O	1.118324	-0.245207	-3.518784
H	0.298076	0.274309	-3.410193
H	2.941091	0.962496	0.855881
H	1.689873	0.081685	-2.811229
H	4.028665	1.406053	1.874013

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	0.961942
O1	H43	0.983682
H2	O10	0.988920
H3	O12	0.962609
O4	H5	0.974604
O4	H8	0.977931
O6	H9	0.988602
O6	H7	0.961768
O10	H11	0.982930
O12	H13	0.989369
O14	H16	0.962588
O14	H15	0.984308
O17	H19	0.985127
O17	H18	0.961946
O20	H22	0.976065
O20	H21	0.973200
O23	H24	0.983197
O23	H25	0.978697
O26	H28	0.962318
O26	H27	0.991623
O29	H30	0.975099
O29	H31	0.975204
O32	H34	0.974544
O32	H33	0.980581
O35	H37	0.985305
O35	H36	0.982616
O38	H39	0.962091
O38	H40	0.995027
O41	H44	0.966520
O41	H42	0.976983

Solvation input


CPCM Dielectric	-0.09955085Eh
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	-1144.34576313	Eh
Nuclear Repulsion	1458.87646107	Eh
Electronic Energy	-2603.22222421	Eh
One Electron Energy	-4486.75630204	Eh
Two Electron Energy	1883.53407783	Eh
Potential Energy	-2281.42804149	Eh
Kinetic Energy	1137.08227836	Eh
Virial Ratio	2.00638783

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.68456	0.01347	1.69803
y	0.75356	-0.04431	0.70925
z	0.77741	0.20783	0.98525
μ [Debye]			5.30564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34576313	Eh
Dispersion correction	-0.02060612	Eh
Final Single Point Energy	-1144.21946121	Eh
CPCM Dielectric	-0.09955085	Eh
Nuclear Repulsion	1458.87646107	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF67_orca
O	3.133296	1.061335	1.816739
H	-0.325942	2.087232	0.155500
H	-1.248699	2.075309	-3.299045
O	2.359291	-1.581114	2.474238
H	2.759517	-0.701427	2.346691
O	-0.540671	3.260687	1.362269
H	0.016872	4.005024	1.114582
H	1.444563	-1.377243	2.753909
H	-0.041867	2.799631	2.080847
O	-0.194252	1.312850	-0.445777
H	-0.629584	0.564863	0.020481
O	-1.199858	1.196188	-2.909741
H	-0.874681	1.334546	-1.985438
O	-3.713152	1.015205	0.330566
H	-3.726476	0.651103	-0.584433
H	-3.187835	1.818970	0.257041
O	-0.178767	-0.707572	3.158120
H	-0.684698	-1.106156	3.872666
H	-0.754544	-0.743358	2.359346
O	-3.538818	-0.128865	-2.154416
H	-3.112291	-0.957957	-1.874362
H	-2.794765	0.394802	-2.508864
O	2.413053	0.566802	-0.778421
H	1.480420	0.856757	-0.664266
H	2.384068	-0.399425	-0.624730
O	2.263926	-2.156369	-0.135887
H	2.257992	-2.016570	0.845798
H	3.113220	-2.564497	-0.331619
O	0.856228	1.908294	3.223487
H	1.691194	1.720376	2.756133
H	0.424815	1.035347	3.283958
O	0.427566	-2.589144	-2.201155
H	0.637388	-1.787161	-2.725066
H	1.014731	-2.520323	-1.426415
O	-1.593708	-0.632382	0.899725
H	-2.407350	-0.083887	0.843254
H	-1.713754	-1.336118	0.220375
O	-1.990621	-2.310125	-1.170180
H	-2.318002	-3.193818	-0.975525
H	-1.095635	-2.433046	-1.587380
O	1.116789	-0.244464	-3.519875
H	0.296334	0.274621	-3.410583
H	2.940151	0.964780	0.856736
H	1.689121	0.080898	-2.812253
H	4.029028	1.407432	1.874296

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	0.961994
O1	H43	0.983989
H2	O10	0.989214
H3	O12	0.962703
O4	H5	0.974832
O4	H8	0.978012
O6	H9	0.988804
O6	H7	0.962414
O10	H11	0.983054
O12	H13	0.989555
O14	H16	0.963017
O14	H15	0.984871
O17	H19	0.985312
O17	H18	0.961983
O20	H22	0.976461
O20	H21	0.973524
O23	H24	0.983316
O23	H25	0.978803
O26	H28	0.962382
O26	H27	0.991607
O29	H30	0.975142
O29	H31	0.975608
O32	H34	0.974536
O32	H33	0.980655
O35	H37	0.985481
O35	H36	0.982878
O38	H39	0.962280
O38	H40	0.995071
O41	H44	0.966516
O41	H42	0.977006

Solvation input


CPCM Dielectric	-0.09954982Eh
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	-1144.34581846	Eh
Nuclear Repulsion	1458.65353306	Eh
Electronic Energy	-2602.99935151	Eh
One Electron Energy	-4486.32052859	Eh
Two Electron Energy	1883.32117708	Eh
Potential Energy	-2281.41654601	Eh
Kinetic Energy	1137.07072755	Eh
Virial Ratio	2.00639810

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.68360	0.01699	1.70060
y	0.75583	-0.04403	0.71180
z	0.77597	0.20476	0.98073
μ [Debye]			5.30774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34581846	Eh
Dispersion correction	-0.02059939	Eh
Final Single Point Energy	-1144.2195327	Eh
CPCM Dielectric	-0.09954982	Eh
Nuclear Repulsion	1458.65353306	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF67_orca
O	3.134637	1.060708	1.817475
H	-0.326401	2.087894	0.157415
H	-1.253426	2.076438	-3.299342
O	2.358683	-1.580693	2.474392
H	2.759247	-0.701048	2.346734
O	-0.538666	3.261733	1.364185
H	0.019728	4.005236	1.115564
H	1.444484	-1.376532	2.755412
H	-0.038443	2.801098	2.082095
O	-0.194796	1.313913	-0.444615
H	-0.630224	0.565338	0.020440
O	-1.201433	1.198008	-2.908718
H	-0.871924	1.338062	-1.986220
O	-3.714483	1.013909	0.326818
H	-3.725419	0.647570	-0.587562
H	-3.189279	1.817743	0.253152
O	-0.179515	-0.705423	3.160236
H	-0.685275	-1.103578	3.875190
H	-0.755030	-0.743573	2.361360
O	-3.536218	-0.131536	-2.155762
H	-3.110029	-0.961427	-1.877103
H	-2.792313	0.391571	-2.511820
O	2.413620	0.566773	-0.778418
H	1.481284	0.857770	-0.664722
H	2.383346	-0.399683	-0.626206
O	2.263050	-2.156547	-0.136251
H	2.256374	-2.015804	0.845244
H	3.112689	-2.564193	-0.331473
O	0.857741	1.908648	3.226072
H	1.693009	1.720188	2.759581
H	0.425585	1.035872	3.285951
O	0.426404	-2.588697	-2.202056
H	0.635744	-1.786794	-2.726328
H	1.014139	-2.520227	-1.427770
O	-1.595021	-0.632999	0.901153
H	-2.408086	-0.083837	0.842743
H	-1.714344	-1.336976	0.221886
O	-1.990757	-2.311348	-1.168908
H	-2.317215	-3.195564	-0.975005
H	-1.096149	-2.432823	-1.587552
O	1.113416	-0.244243	-3.521015
H	0.294058	0.276500	-3.411615
H	2.941221	0.964669	0.857468
H	1.688182	0.081518	-2.815573
H	4.031352	1.404429	1.874858

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	0.962047
O1	H43	0.983995
H2	O10	0.989347
H3	O12	0.962772
O4	H5	0.974948
O4	H8	0.977964
O6	H9	0.988839
O6	H7	0.962503
O10	H11	0.982974
O12	H13	0.989542
O14	H16	0.963024
O14	H15	0.985096
O17	H19	0.985330
O17	H18	0.962019
O20	H22	0.976633
O20	H21	0.973656
O23	H24	0.983289
O23	H25	0.978837
O26	H28	0.962379
O26	H27	0.991557
O29	H30	0.975092
O29	H31	0.975747
O32	H34	0.974494
O32	H33	0.980680
O35	H37	0.985508
O35	H36	0.982886
O38	H39	0.962295
O38	H40	0.995160
O41	H44	0.966501
O41	H42	0.976980

Solvation input


CPCM Dielectric	-0.09949777Eh
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	-1144.34577673	Eh
Nuclear Repulsion	1458.43452298	Eh
Electronic Energy	-2602.78029971	Eh
One Electron Energy	-4485.89609506	Eh
Two Electron Energy	1883.11579535	Eh
Potential Energy	-2281.41458883	Eh
Kinetic Energy	1137.06881210	Eh
Virial Ratio	2.00639976

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.69266	0.01939	1.71205
y	0.75364	-0.04400	0.70964
z	0.76379	0.20245	0.96625
μ [Debye]			5.31250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34577673	Eh
Dispersion correction	-0.02059084	Eh
Final Single Point Energy	-1144.21952512	Eh
CPCM Dielectric	-0.09949777	Eh
Nuclear Repulsion	1458.43452298	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF67_orca
O	3.135579	1.059962	1.817273
H	-0.325576	2.088824	0.157793
H	-1.254959	2.078866	-3.297418
O	2.358217	-1.580241	2.474658
H	2.758591	-0.700594	2.346932
O	-0.536157	3.262247	1.365125
H	0.023263	4.004824	1.117292
H	1.443902	-1.376265	2.755054
H	-0.037461	2.801553	2.083922
O	-0.195726	1.314837	-0.444513
H	-0.629670	0.566478	0.021894
O	-1.201564	1.199560	-2.909146
H	-0.875450	1.337873	-1.985264
O	-3.715124	1.011616	0.322477
H	-3.726091	0.646306	-0.592070
H	-3.190069	1.815331	0.249576
O	-0.179912	-0.703724	3.161412
H	-0.685397	-1.101114	3.876996
H	-0.756171	-0.741723	2.363234
O	-3.534062	-0.134128	-2.158226
H	-3.107903	-0.963477	-1.878070
H	-2.789885	0.389466	-2.512836
O	2.413446	0.566880	-0.779144
H	1.481574	0.858179	-0.663676
H	2.383073	-0.399491	-0.626762
O	2.262373	-2.156450	-0.136347
H	2.256101	-2.015845	0.845097
H	3.111916	-2.563965	-0.331978
O	0.859351	1.909000	3.227757
H	1.694062	1.720359	2.760527
H	0.427597	1.036238	3.288824
O	0.426020	-2.588217	-2.203136
H	0.634088	-1.785780	-2.727089
H	1.013229	-2.518985	-1.428569
O	-1.595680	-0.633196	0.901850
H	-2.408938	-0.084682	0.842716
H	-1.714484	-1.337436	0.222926
O	-1.990358	-2.312202	-1.168442
H	-2.317262	-3.196068	-0.974127
H	-1.095824	-2.434335	-1.587028
O	1.112162	-0.243181	-3.521916
H	0.291953	0.276295	-3.413000
H	2.942554	0.963480	0.857433
H	1.685498	0.082401	-2.815343
H	4.032693	1.402573	1.874775

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	0.962030
O1	H43	0.983799
H2	O10	0.989287
H3	O12	0.962697
O4	H5	0.974881
O4	H8	0.977855
O6	H9	0.988739
O6	H7	0.962181
O10	H11	0.982794
O12	H13	0.989464
O14	H16	0.962785
O14	H15	0.984869
O17	H19	0.985194
O17	H18	0.962026
O20	H22	0.976575
O20	H21	0.973611
O23	H24	0.983145
O23	H25	0.978783
O26	H28	0.962322
O26	H27	0.991484
O29	H30	0.975003
O29	H31	0.975630
O32	H34	0.974454
O32	H33	0.980675
O35	H37	0.985396
O35	H36	0.982727
O38	H39	0.962208
O38	H40	0.995149
O41	H44	0.966418
O41	H42	0.976965

Solvation input


CPCM Dielectric	-0.09952298Eh
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	-1144.34577858	Eh
Nuclear Repulsion	1458.34475284	Eh
Electronic Energy	-2602.69053142	Eh
One Electron Energy	-4485.71199135	Eh
Two Electron Energy	1883.02145993	Eh
Potential Energy	-2281.42047503	Eh
Kinetic Energy	1137.07469644	Eh
Virial Ratio	2.00639455

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.68788	0.02195	1.70983
y	0.75226	-0.04334	0.70892
z	0.77609	0.20228	0.97837
μ [Debye]			5.32160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34577858	Eh
Dispersion correction	-0.02058816	Eh
Final Single Point Energy	-1144.21954216	Eh
CPCM Dielectric	-0.09952298	Eh
Nuclear Repulsion	1458.34475284	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF67_orca
O	3.135579	1.059962	1.817273
H	-0.325576	2.088824	0.157793
H	-1.254959	2.078866	-3.297418
O	2.358217	-1.580241	2.474658
H	2.758591	-0.700594	2.346932
O	-0.536157	3.262247	1.365125
H	0.023263	4.004824	1.117292
H	1.443902	-1.376265	2.755054
H	-0.037461	2.801553	2.083922
O	-0.195726	1.314837	-0.444513
H	-0.629670	0.566478	0.021894
O	-1.201564	1.199560	-2.909146
H	-0.875450	1.337873	-1.985264
O	-3.715124	1.011616	0.322477
H	-3.726091	0.646306	-0.592070
H	-3.190069	1.815331	0.249576
O	-0.179912	-0.703724	3.161412
H	-0.685397	-1.101114	3.876996
H	-0.756171	-0.741723	2.363234
O	-3.534062	-0.134128	-2.158226
H	-3.107903	-0.963477	-1.878070
H	-2.789885	0.389466	-2.512836
O	2.413446	0.566880	-0.779144
H	1.481574	0.858179	-0.663676
H	2.383073	-0.399491	-0.626762
O	2.262373	-2.156450	-0.136347
H	2.256101	-2.015845	0.845097
H	3.111916	-2.563965	-0.331978
O	0.859351	1.909000	3.227757
H	1.694062	1.720359	2.760527
H	0.427597	1.036238	3.288824
O	0.426020	-2.588217	-2.203136
H	0.634088	-1.785780	-2.727089
H	1.013229	-2.518985	-1.428569
O	-1.595680	-0.633196	0.901850
H	-2.408938	-0.084682	0.842716
H	-1.714484	-1.337436	0.222926
O	-1.990358	-2.312202	-1.168442
H	-2.317262	-3.196068	-0.974127
H	-1.095824	-2.434335	-1.587028
O	1.112162	-0.243181	-3.521916
H	0.291953	0.276295	-3.413000
H	2.942554	0.963480	0.857433
H	1.685498	0.082401	-2.815343
H	4.032693	1.402573	1.874775

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	0.962030
O1	H43	0.983799
H2	O10	0.989287
H3	O12	0.962697
O4	H5	0.974881
O4	H8	0.977855
O6	H9	0.988739
O6	H7	0.962181
O10	H11	0.982794
O12	H13	0.989464
O14	H16	0.962785
O14	H15	0.984869
O17	H19	0.985194
O17	H18	0.962026
O20	H22	0.976575
O20	H21	0.973611
O23	H24	0.983145
O23	H25	0.978783
O26	H28	0.962322
O26	H27	0.991484
O29	H30	0.975003
O29	H31	0.975630
O32	H34	0.974454
O32	H33	0.980675
O35	H37	0.985396
O35	H36	0.982727
O38	H39	0.962208
O38	H40	0.995149
O41	H44	0.966418
O41	H42	0.976965

Solvation input


CPCM Dielectric	-0.09952314Eh
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	-1144.34576078	Eh
Nuclear Repulsion	1458.34475284	Eh
Electronic Energy	-2602.69051362	Eh
One Electron Energy	-4485.71087698	Eh
Two Electron Energy	1883.02036336	Eh
Potential Energy	-2281.41922669	Eh
Kinetic Energy	1137.07346591	Eh
Virial Ratio	2.00639562

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.68788	0.02201	1.70990
y	0.75226	-0.04329	0.70897
z	0.77609	0.20230	0.97839
μ [Debye]			5.32179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34576078	Eh
Dispersion correction	-0.02058816	Eh
Final Single Point Energy	-1144.21952436	Eh
CPCM Dielectric	-0.09952314	Eh
Nuclear Repulsion	1458.34475284	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF67_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496831
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 )
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