/15H2O/14H2O/gas CONF12

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF12_orca
O	-1.510649	-0.901234	0.508716
H	2.417095	-2.728073	-2.485153
H	1.668899	1.788744	0.549634
O	-1.090800	1.381669	-0.869175
H	-1.353324	2.091246	-0.231397
O	0.582789	0.776855	3.750619
H	1.019482	-0.088189	3.599786
H	-1.341256	0.536979	-0.426800
H	-0.359960	0.631375	3.564775
O	1.733541	-2.137544	-2.163568
H	1.987493	-1.221010	-2.461985
O	1.566467	1.207519	-0.231730
H	0.632733	1.341632	-0.506169
O	1.717786	-1.631480	3.117805
H	1.578736	-1.685757	2.151556
H	2.664218	-1.702382	3.250909
O	1.197966	-1.371333	0.462111
H	1.430625	-0.430681	0.274198
H	1.428875	-1.848816	-0.356901
O	-1.526556	2.984174	1.231873
H	-0.609039	3.078088	1.536250
H	-1.905513	2.325339	1.831875
O	-2.039956	0.504282	2.725546
H	-2.778992	0.166445	3.233782
H	-1.925110	-0.101428	1.957004
O	-0.926726	-2.065322	-3.188664
H	-0.916160	-1.112955	-3.371835
H	-0.022052	-2.263874	-2.896135
O	1.221829	2.627014	2.068721
H	1.754216	3.291391	2.509503
H	1.030429	1.911976	2.749170
O	-2.568626	-2.630264	-1.174863
H	-1.986210	-2.475343	-1.960600
H	-3.468072	-2.518415	-1.485567
O	-0.571322	0.799404	-3.402476
H	-0.857620	1.127492	-2.518230
H	-0.988906	1.362194	-4.056432
O	2.208263	0.358187	-2.846701
H	2.257230	0.817998	-1.992765
H	-0.576587	-1.200894	0.545004
H	1.351804	0.624782	-3.219119
H	-1.997612	-1.573255	-0.036526

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	H42	0.992992
O1	H40	0.981624
H2	O10	0.958847
H3	O12	0.979206
O4	H5	0.989535
O4	H8	0.985863
O6	H7	0.980690
O6	H9	0.971843
O10	H11	0.996784
O12	H13	0.982427
O14	H16	0.958372
O14	H15	0.977711
O17	H18	0.987050
O17	H19	0.975751
O20	H21	0.971238
O20	H22	0.968336
O23	H24	0.958442
O23	H25	0.985257
O26	H28	0.971304
O26	H27	0.969879
O29	H30	0.958708
O29	H31	1.005447
O32	H33	0.990248
O32	H34	0.958149
O35	H37	0.958524
O35	H36	0.985647
O38	H39	0.971098
O38	H41	0.971231

Total SCF energy

	Value	Units
Total Energy	-1067.99962525	Eh
Nuclear Repulsion	1298.85296580	Eh
Electronic Energy	-2366.85259104	Eh
One Electron Energy	-4063.90163326	Eh
Two Electron Energy	1697.04904222	Eh
Potential Energy	-2129.41898151	Eh
Kinetic Energy	1061.41935626	Eh
Virial Ratio	2.00619950

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.12270	-0.02080	0.10190
y	0.28363	-0.12037	0.16326
z	-0.19027	-0.07485	-0.26512
μ [Debye]			0.83271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1067.99962525	Eh
Dispersion correction	-0.01886807	Eh
Final Single Point Energy	-1067.87929198	Eh
Nuclear Repulsion	1298.8529658	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF12_orca
O	-1.507961	-0.902220	0.509366
H	2.412254	-2.730390	-2.486520
H	1.670151	1.788614	0.548563
O	-1.090142	1.379851	-0.870192
H	-1.351314	2.089327	-0.231806
O	0.581559	0.777762	3.751419
H	1.017808	-0.087318	3.600578
H	-1.339205	0.535332	-0.426626
H	-0.360948	0.631858	3.564286
O	1.733176	-2.137037	-2.160446
H	1.982943	-1.221638	-2.467254
O	1.566838	1.207085	-0.232016
H	0.633217	1.340939	-0.506741
O	1.719191	-1.631546	3.118704
H	1.578784	-1.684989	2.152583
H	2.665776	-1.694289	3.250099
O	1.198713	-1.370125	0.462975
H	1.432293	-0.429779	0.274872
H	1.430517	-1.848687	-0.355157
O	-1.526616	2.981801	1.229669
H	-0.609347	3.075214	1.534992
H	-1.906027	2.323498	1.829825
O	-2.040295	0.500818	2.725362
H	-2.780845	0.164790	3.232232
H	-1.926100	-0.103574	1.955451
O	-0.928797	-2.062862	-3.188182
H	-0.917435	-1.111113	-3.373699
H	-0.023984	-2.261085	-2.895778
O	1.221509	2.626770	2.069968
H	1.751714	3.292243	2.511187
H	1.030555	1.909889	2.749596
O	-2.568962	-2.627707	-1.174510
H	-1.986378	-2.472926	-1.960462
H	-3.468203	-2.514845	-1.484678
O	-0.570972	0.802383	-3.402524
H	-0.860027	1.128658	-2.518630
H	-0.986282	1.365339	-4.057431
O	2.209220	0.355433	-2.846360
H	2.257429	0.815338	-1.992443
H	-0.572968	-1.199633	0.547402
H	1.351858	0.621366	-3.217556
H	-1.993319	-1.576105	-0.034993

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	H42	0.992985
O1	H40	0.981893
H2	O10	0.958926
H3	O12	0.978853
O4	H5	0.989497
O4	H8	0.985898
O6	H7	0.980525
O6	H9	0.971919
O10	H11	0.997231
O12	H13	0.982364
O14	H16	0.957718
O14	H15	0.977732
O17	H18	0.987012
O17	H19	0.975753
O20	H21	0.971252
O20	H22	0.968247
O23	H24	0.958252
O23	H25	0.985441
O26	H28	0.971328
O26	H27	0.969728
O29	H30	0.958460
O29	H31	1.006119
O32	H33	0.990496
O32	H34	0.957902
O35	H37	0.958282
O35	H36	0.985534
O38	H39	0.971088
O38	H41	0.971379

Total SCF energy

	Value	Units
Total Energy	-1067.99962931	Eh
Nuclear Repulsion	1299.03864204	Eh
Electronic Energy	-2367.03827136	Eh
One Electron Energy	-4064.26597586	Eh
Two Electron Energy	1697.22770450	Eh
Potential Energy	-2129.42189020	Eh
Kinetic Energy	1061.42226089	Eh
Virial Ratio	2.00619675

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11653	-0.01918	0.09735
y	0.28735	-0.12011	0.16724
z	-0.20358	-0.07426	-0.27783
μ [Debye]			0.86060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1067.99962931	Eh
Dispersion correction	-0.0188746	Eh
Final Single Point Energy	-1067.87929852	Eh
Nuclear Repulsion	1299.03864204	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF12_orca
O	-1.502187	-0.904072	0.511226
H	2.402408	-2.735260	-2.488396
H	1.673236	1.788098	0.546076
O	-1.088128	1.376032	-0.871537
H	-1.350656	2.084463	-0.232480
O	0.578060	0.779148	3.752232
H	1.014315	-0.085708	3.601827
H	-1.335376	0.531020	-0.427645
H	-0.364066	0.631685	3.563509
O	1.727876	-2.137639	-2.160527
H	1.986138	-1.220637	-2.457429
O	1.568445	1.206230	-0.233378
H	0.634860	1.339456	-0.508296
O	1.722233	-1.630041	3.119750
H	1.580366	-1.683605	2.153849
H	2.669321	-1.679528	3.249063
O	1.200801	-1.368739	0.463864
H	1.434834	-0.428542	0.275457
H	1.432533	-1.848299	-0.353874
O	-1.525792	2.976993	1.225421
H	-0.609131	3.069691	1.533022
H	-1.906717	2.320056	1.825950
O	-2.041856	0.495643	2.723788
H	-2.783525	0.160669	3.229299
H	-1.923633	-0.110206	1.955200
O	-0.933902	-2.058374	-3.189390
H	-0.921620	-1.106959	-3.375525
H	-0.029855	-2.256280	-2.894543
O	1.221350	2.625038	2.071815
H	1.746333	3.294484	2.512717
H	1.027933	1.909168	2.753246
O	-2.568482	-2.623591	-1.173643
H	-1.987933	-2.466904	-1.961162
H	-3.468374	-2.509113	-1.480543
O	-0.571453	0.806572	-3.403171
H	-0.859937	1.132731	-2.519064
H	-0.981079	1.372139	-4.059027
O	2.208127	0.349346	-2.847750
H	2.258347	0.810681	-1.994582
H	-0.566153	-1.199928	0.548117
H	1.349804	0.616955	-3.216001
H	-1.988177	-1.576643	-0.034344

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	H42	0.993068
O1	H40	0.982370
H2	O10	0.958980
H3	O12	0.978315
O4	H5	0.989540
O4	H8	0.986011
O6	H7	0.980263
O6	H9	0.972092
O10	H11	0.997869
O12	H13	0.982298
O14	H16	0.957155
O14	H15	0.977732
O17	H18	0.987035
O17	H19	0.975896
O20	H21	0.971328
O20	H22	0.968145
O23	H24	0.958030
O23	H25	0.985777
O26	H28	0.971289
O26	H27	0.969530
O29	H30	0.958206
O29	H31	1.007089
O32	H33	0.990845
O32	H34	0.957653
O35	H37	0.958022
O35	H36	0.985519
O38	H39	0.971209
O38	H41	0.971567

Total SCF energy

	Value	Units
Total Energy	-1067.99967490	Eh
Nuclear Repulsion	1299.42886432	Eh
Electronic Energy	-2367.42853922	Eh
One Electron Energy	-4065.03656398	Eh
Two Electron Energy	1697.60802476	Eh
Potential Energy	-2129.42546982	Eh
Kinetic Energy	1061.42579492	Eh
Virial Ratio	2.00619344

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11987	-0.01857	0.10130
y	0.30680	-0.12239	0.18441
z	-0.19392	-0.07976	-0.27369
μ [Debye]			0.87747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1067.9996749	Eh
Dispersion correction	-0.01888801	Eh
Final Single Point Energy	-1067.87930747	Eh
Nuclear Repulsion	1299.42886432	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF12_orca
O	-1.500047	-0.904602	0.511786
H	2.399125	-2.736903	-2.487864
H	1.674041	1.787709	0.546275
O	-1.086646	1.374826	-0.871528
H	-1.350798	2.083260	-0.232853
O	0.576037	0.779411	3.752109
H	1.013099	-0.085254	3.602538
H	-1.334543	0.529649	-0.428182
H	-0.366098	0.631092	3.563876
O	1.725933	-2.138256	-2.159442
H	1.983401	-1.222321	-2.460520
O	1.569553	1.206286	-0.233650
H	0.635764	1.339158	-0.508317
O	1.723650	-1.627917	3.120473
H	1.582035	-1.683147	2.154700
H	2.671336	-1.675078	3.249676
O	1.202301	-1.368795	0.464827
H	1.435296	-0.428485	0.275170
H	1.431558	-1.848636	-0.353482
O	-1.525508	2.975446	1.224802
H	-0.608776	3.068100	1.532421
H	-1.906679	2.318224	1.824965
O	-2.042064	0.494791	2.722983
H	-2.783351	0.158545	3.228433
H	-1.921959	-0.111537	1.954976
O	-0.934813	-2.056988	-3.189815
H	-0.923184	-1.105314	-3.375274
H	-0.030977	-2.254524	-2.893932
O	1.220305	2.624377	2.072004
H	1.743857	3.295114	2.513008
H	1.026292	1.909675	2.754249
O	-2.567670	-2.622949	-1.173248
H	-1.989218	-2.464614	-1.961955
H	-3.468501	-2.507524	-1.477668
O	-0.570045	0.807379	-3.403802
H	-0.858557	1.132362	-2.519031
H	-0.978736	1.374571	-4.059053
O	2.207273	0.347754	-2.847465
H	2.259003	0.810349	-1.995036
H	-0.564390	-1.201914	0.546803
H	1.350102	0.617774	-3.216741
H	-1.988150	-1.574942	-0.034834

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	H42	0.993174
O1	H40	0.982382
H2	O10	0.958867
H3	O12	0.978393
O4	H5	0.989728
O4	H8	0.986069
O6	H7	0.980327
O6	H9	0.972136
O10	H11	0.997935
O12	H13	0.982374
O14	H16	0.957615
O14	H15	0.977662
O17	H18	0.987137
O17	H19	0.975928
O20	H21	0.971397
O20	H22	0.968209
O23	H24	0.958148
O23	H25	0.985847
O26	H28	0.971332
O26	H27	0.969646
O29	H30	0.958373
O29	H31	1.006925
O32	H33	0.990826
O32	H34	0.957857
O35	H37	0.958170
O35	H36	0.985735
O38	H39	0.971239
O38	H41	0.971606

Total SCF energy

	Value	Units
Total Energy	-1067.99974427	Eh
Nuclear Repulsion	1299.60304469	Eh
Electronic Energy	-2367.60278896	Eh
One Electron Energy	-4065.39103169	Eh
Two Electron Energy	1697.78824273	Eh
Potential Energy	-2129.42291405	Eh
Kinetic Energy	1061.42316978	Eh
Virial Ratio	2.00619600

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11193	-0.01602	0.09591
y	0.31119	-0.12405	0.18713
z	-0.19787	-0.07948	-0.27735
μ [Debye]			0.88468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1067.99974427	Eh
Dispersion correction	-0.01889314	Eh
Final Single Point Energy	-1067.87931514	Eh
Nuclear Repulsion	1299.60304469	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF12_orca
O	-1.494758	-0.905992	0.512024
H	2.388422	-2.741206	-2.486918
H	1.675221	1.786353	0.547534
O	-1.083036	1.371910	-0.872441
H	-1.347044	2.081124	-0.233790
O	0.570317	0.780260	3.752744
H	1.010110	-0.083489	3.604161
H	-1.330237	0.526727	-0.428439
H	-0.371518	0.630329	3.563825
O	1.717676	-2.140124	-2.158624
H	1.977167	-1.226213	-2.464500
O	1.572591	1.206386	-0.234101
H	0.638252	1.338265	-0.508267
O	1.727919	-1.621297	3.122985
H	1.586925	-1.679731	2.157379
H	2.677112	-1.662029	3.251402
O	1.206046	-1.369654	0.466237
H	1.437837	-0.429038	0.275131
H	1.432241	-1.849331	-0.353069
O	-1.526009	2.970776	1.223852
H	-0.608740	3.063383	1.530481
H	-1.907015	2.312189	1.822882
O	-2.042408	0.491833	2.721144
H	-2.783024	0.151680	3.225545
H	-1.920116	-0.112440	1.951650
O	-0.938943	-2.051782	-3.190476
H	-0.926565	-1.100063	-3.377186
H	-0.035234	-2.250478	-2.894396
O	1.215460	2.623735	2.072536
H	1.736196	3.295758	2.515700
H	1.022862	1.908107	2.753483
O	-2.567806	-2.619926	-1.172188
H	-1.991793	-2.461621	-1.962646
H	-3.469889	-2.499907	-1.472546
O	-0.566012	0.809897	-3.405897
H	-0.853984	1.131907	-2.519321
H	-0.972601	1.381903	-4.058805
O	2.205503	0.344117	-2.848166
H	2.260443	0.808104	-1.996687
H	-0.559317	-1.203787	0.549546
H	1.350039	0.617486	-3.219108
H	-1.983150	-1.578178	-0.032335

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	H42	0.993321
O1	H40	0.982415
H2	O10	0.958633
H3	O12	0.978697
O4	H5	0.990232
O4	H8	0.986195
O6	H7	0.980590
O6	H9	0.972226
O10	H11	0.998063
O12	H13	0.982623
O14	H16	0.958706
O14	H15	0.977593
O17	H18	0.987424
O17	H19	0.975970
O20	H21	0.971586
O20	H22	0.968369
O23	H24	0.958455
O23	H25	0.986013
O26	H28	0.971511
O26	H27	0.969940
O29	H30	0.958736
O29	H31	1.006432
O32	H33	0.990795
O32	H34	0.958318
O35	H37	0.958538
O35	H36	0.986223
O38	H39	0.971246
O38	H41	0.971672

Total SCF energy

	Value	Units
Total Energy	-1067.99992778	Eh
Nuclear Repulsion	1300.01596330	Eh
Electronic Energy	-2368.01589108	Eh
One Electron Energy	-4066.22186646	Eh
Two Electron Energy	1698.20597538	Eh
Potential Energy	-2129.41748987	Eh
Kinetic Energy	1061.41756209	Eh
Virial Ratio	2.00620149

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11613	-0.01621	0.09992
y	0.31257	-0.12748	0.18510
z	-0.19856	-0.08055	-0.27911
μ [Debye]			0.88835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1067.99992778	Eh
Dispersion correction	-0.01890776	Eh
Final Single Point Energy	-1067.87932027	Eh
Nuclear Repulsion	1300.0159633	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF12_orca
O	-1.490683	-0.907306	0.512773
H	2.379166	-2.744524	-2.488076
H	1.676381	1.786926	0.547083
O	-1.078872	1.369363	-0.873049
H	-1.346001	2.077248	-0.234115
O	0.565764	0.780365	3.754114
H	1.007603	-0.082229	3.604956
H	-1.324486	0.523112	-0.430032
H	-0.375452	0.629657	3.562313
O	1.710941	-2.141435	-2.157901
H	1.971830	-1.228275	-2.465080
O	1.575698	1.205404	-0.233516
H	0.641771	1.336684	-0.509603
O	1.732680	-1.616134	3.125558
H	1.591202	-1.676677	2.160119
H	2.682031	-1.650961	3.252611
O	1.209602	-1.370154	0.467698
H	1.442128	-0.429916	0.275977
H	1.433299	-1.849938	-0.352319
O	-1.525483	2.966338	1.221972
H	-0.609107	3.059174	1.531503
H	-1.908833	2.309079	1.821018
O	-2.043663	0.489003	2.719395
H	-2.784068	0.146643	3.222490
H	-1.917647	-0.115758	1.950650
O	-0.943236	-2.047180	-3.191202
H	-0.929100	-1.095950	-3.380100
H	-0.039802	-2.246956	-2.894677
O	1.212807	2.622440	2.072761
H	1.729485	3.297017	2.516678
H	1.016834	1.909597	2.755851
O	-2.568504	-2.617914	-1.171012
H	-1.994265	-2.457339	-1.962452
H	-3.471022	-2.493967	-1.468071
O	-0.563053	0.813473	-3.407129
H	-0.851380	1.132709	-2.519602
H	-0.968458	1.388355	-4.058104
O	2.205704	0.340972	-2.850102
H	2.261866	0.804346	-1.998538
H	-0.554967	-1.204575	0.550223
H	1.349470	0.613714	-3.219869
H	-1.979132	-1.578684	-0.032717

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	H42	0.993423
O1	H40	0.982515
H2	O10	0.958779
H3	O12	0.978591
O4	H5	0.990301
O4	H8	0.986271
O6	H7	0.980581
O6	H9	0.972311
O10	H11	0.998140
O12	H13	0.982689
O14	H16	0.958448
O14	H15	0.977627
O17	H18	0.987356
O17	H19	0.976044
O20	H21	0.971686
O20	H22	0.968402
O23	H24	0.958392
O23	H25	0.986197
O26	H28	0.971612
O26	H27	0.969908
O29	H30	0.958683
O29	H31	1.006560
O32	H33	0.990915
O32	H34	0.958199
O35	H37	0.958442
O35	H36	0.986280
O38	H39	0.971098
O38	H41	0.971727

Total SCF energy

	Value	Units
Total Energy	-1068.00001601	Eh
Nuclear Repulsion	1300.28432299	Eh
Electronic Energy	-2368.28433899	Eh
One Electron Energy	-4066.75073188	Eh
Two Electron Energy	1698.46639288	Eh
Potential Energy	-2129.41919910	Eh
Kinetic Energy	1061.41918309	Eh
Virial Ratio	2.00620003

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.10816	-0.01448	0.09368
y	0.31966	-0.13058	0.18908
z	-0.20193	-0.08158	-0.28352
μ [Debye]			0.89834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00001601	Eh
Dispersion correction	-0.01891829	Eh
Final Single Point Energy	-1067.87932572	Eh
Nuclear Repulsion	1300.28432299	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF12_orca
O	-1.487787	-0.908694	0.513117
H	2.373007	-2.746647	-2.489887
H	1.678114	1.785920	0.547692
O	-1.076014	1.367431	-0.873545
H	-1.342530	2.075056	-0.234300
O	0.563163	0.781213	3.755254
H	1.006232	-0.080819	3.607070
H	-1.321628	0.521440	-0.430149
H	-0.377674	0.629413	3.562204
O	1.705980	-2.142637	-2.158411
H	1.969395	-1.229253	-2.462248
O	1.578255	1.204748	-0.233053
H	0.644439	1.335788	-0.509308
O	1.736676	-1.611967	3.127581
H	1.594852	-1.674448	2.162321
H	2.685292	-1.644114	3.254283
O	1.212871	-1.370342	0.468882
H	1.445798	-0.430418	0.277112
H	1.434948	-1.850281	-0.351550
O	-1.527207	2.963893	1.220527
H	-0.611047	3.056575	1.530847
H	-1.910940	2.307067	1.819606
O	-2.044361	0.486091	2.718643
H	-2.785137	0.143491	3.220626
H	-1.918350	-0.117654	1.949015
O	-0.947079	-2.044742	-3.192608
H	-0.931798	-1.093875	-3.382012
H	-0.044119	-2.244925	-2.894910
O	1.208803	2.623580	2.072757
H	1.725236	3.296870	2.518174
H	1.015333	1.907242	2.753400
O	-2.569443	-2.616717	-1.170356
H	-1.996853	-2.454112	-1.962654
H	-3.472087	-2.490566	-1.464922
O	-0.561738	0.815501	-3.407545
H	-0.848743	1.134815	-2.519862
H	-0.965698	1.392246	-4.057425
O	2.205819	0.338528	-2.852038
H	2.264271	0.802590	-2.001160
H	-0.551949	-1.205721	0.550054
H	1.349266	0.612649	-3.220282
H	-1.976583	-1.578622	-0.033954

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	H42	0.993485
O1	H40	0.982539
H2	O10	0.958973
H3	O12	0.978415
O4	H5	0.990151
O4	H8	0.986219
O6	H7	0.980494
O6	H9	0.972361
O10	H11	0.997985
O12	H13	0.982599
O14	H16	0.957580
O14	H15	0.977622
O17	H18	0.987162
O17	H19	0.976099
O20	H21	0.971719
O20	H22	0.968280
O23	H24	0.958181
O23	H25	0.986263
O26	H28	0.971614
O26	H27	0.969668
O29	H30	0.958342
O29	H31	1.006899
O32	H33	0.990977
O32	H34	0.957836
O35	H37	0.958208
O35	H36	0.986060
O38	H39	0.970960
O38	H41	0.971817

Total SCF energy

	Value	Units
Total Energy	-1068.00001532	Eh
Nuclear Repulsion	1300.33352493	Eh
Electronic Energy	-2368.33354025	Eh
One Electron Energy	-4066.83903164	Eh
Two Electron Energy	1698.50549138	Eh
Potential Energy	-2129.42570746	Eh
Kinetic Energy	1061.42569214	Eh
Virial Ratio	2.00619386

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11251	-0.01469	0.09783
y	0.32290	-0.13293	0.18997
z	-0.20029	-0.08354	-0.28382
μ [Debye]			0.90302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00001532	Eh
Dispersion correction	-0.01892118	Eh
Final Single Point Energy	-1067.87932836	Eh
Nuclear Repulsion	1300.33352493	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF12_orca
O	-1.487787	-0.908694	0.513117
H	2.373007	-2.746647	-2.489887
H	1.678114	1.785920	0.547692
O	-1.076014	1.367431	-0.873545
H	-1.342530	2.075056	-0.234300
O	0.563163	0.781213	3.755254
H	1.006232	-0.080819	3.607070
H	-1.321628	0.521440	-0.430149
H	-0.377674	0.629413	3.562204
O	1.705980	-2.142637	-2.158411
H	1.969395	-1.229253	-2.462248
O	1.578255	1.204748	-0.233053
H	0.644439	1.335788	-0.509308
O	1.736676	-1.611967	3.127581
H	1.594852	-1.674448	2.162321
H	2.685292	-1.644114	3.254283
O	1.212871	-1.370342	0.468882
H	1.445798	-0.430418	0.277112
H	1.434948	-1.850281	-0.351550
O	-1.527207	2.963893	1.220527
H	-0.611047	3.056575	1.530847
H	-1.910940	2.307067	1.819606
O	-2.044361	0.486091	2.718643
H	-2.785137	0.143491	3.220626
H	-1.918350	-0.117654	1.949015
O	-0.947079	-2.044742	-3.192608
H	-0.931798	-1.093875	-3.382012
H	-0.044119	-2.244925	-2.894910
O	1.208803	2.623580	2.072757
H	1.725236	3.296870	2.518174
H	1.015333	1.907242	2.753400
O	-2.569443	-2.616717	-1.170356
H	-1.996853	-2.454112	-1.962654
H	-3.472087	-2.490566	-1.464922
O	-0.561738	0.815501	-3.407545
H	-0.848743	1.134815	-2.519862
H	-0.965698	1.392246	-4.057425
O	2.205819	0.338528	-2.852038
H	2.264271	0.802590	-2.001160
H	-0.551949	-1.205721	0.550054
H	1.349266	0.612649	-3.220282
H	-1.976583	-1.578622	-0.033954

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	H42	0.993485
O1	H40	0.982539
H2	O10	0.958973
H3	O12	0.978415
O4	H5	0.990151
O4	H8	0.986219
O6	H7	0.980494
O6	H9	0.972361
O10	H11	0.997985
O12	H13	0.982599
O14	H16	0.957580
O14	H15	0.977622
O17	H18	0.987162
O17	H19	0.976099
O20	H21	0.971719
O20	H22	0.968280
O23	H24	0.958181
O23	H25	0.986263
O26	H28	0.971614
O26	H27	0.969668
O29	H30	0.958342
O29	H31	1.006899
O32	H33	0.990977
O32	H34	0.957836
O35	H37	0.958208
O35	H36	0.986060
O38	H39	0.970960
O38	H41	0.971817

Total SCF energy

	Value	Units
Total Energy	-1068.00000068	Eh
Nuclear Repulsion	1300.33352493	Eh
Electronic Energy	-2368.33352561	Eh
One Electron Energy	-4066.83811093	Eh
Two Electron Energy	1698.50458532	Eh
Potential Energy	-2129.42476554	Eh
Kinetic Energy	1061.42476487	Eh
Virial Ratio	2.00619473

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11251	-0.01472	0.09779
y	0.32290	-0.13295	0.18995
z	-0.20029	-0.08352	-0.28380
μ [Debye]			0.90292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00000068	Eh
Dispersion correction	-0.01892118	Eh
Final Single Point Energy	-1067.87931372	Eh
Nuclear Repulsion	1300.33352493	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/gas CONF12_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496859
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H28O14
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

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges