/15H2O/14H2O/gas CONF11

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF11_orca
O	-1.912375	-0.602160	0.803821
H	1.994613	-2.684800	-3.138892
H	2.249892	1.283051	0.742820
O	-0.588065	1.377326	-0.458744
H	-1.090431	0.632147	-0.051591
O	0.444816	0.076903	3.665280
H	0.436023	-0.735373	3.126132
H	-0.691164	2.138561	0.166558
H	-0.470635	0.394875	3.634778
O	1.481809	-2.095130	-2.582675
H	1.828430	-1.179054	-2.760761
O	2.059903	0.807754	-0.083725
H	1.104633	0.979849	-0.231630
O	0.124929	-2.045958	1.864193
H	0.881400	-2.054395	1.193424
H	0.010487	-2.948206	2.168292
O	2.044067	-1.908612	0.183279
H	2.186954	-0.938416	0.135223
H	1.830307	-2.161674	-0.731825
O	-0.724671	3.145698	1.539903
H	0.159116	2.976999	1.905743
H	-1.326482	2.654899	2.118617
O	-2.175303	1.034284	2.908277
H	-3.000153	0.983426	3.392688
H	-2.256465	0.423186	2.140938
O	-1.246110	-1.508915	-3.167464
H	-0.362428	-1.875122	-2.994145
H	-1.091851	-0.556005	-3.269683
O	1.760861	2.009644	2.451742
H	2.396875	2.389502	3.060575
H	1.327752	1.254368	2.934162
O	-2.943418	-1.969008	-1.187390
H	-2.309905	-1.835985	-1.939217
H	-3.816858	-1.806738	-1.544721
O	-0.460290	1.235250	-3.077827
H	-0.586206	1.391909	-2.108495
H	-0.851108	1.980340	-3.536457
O	2.258019	0.409552	-2.930381
H	2.477734	0.711079	-2.035711
H	-1.226875	-1.215935	1.146814
H	1.409732	0.837007	-3.136355
H	-2.414475	-1.103798	0.109151

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	H40	0.981975
O1	H42	0.993132
H2	O10	0.959195
H3	O12	0.972204
O4	H8	0.990510
O4	H5	0.986629
O6	H7	0.974962
O6	H9	0.969581
O10	H11	0.995518
O12	H13	0.981852
O14	H16	0.958971
O14	H15	1.011064
O17	H19	0.973216
O17	H18	0.981838
O20	H22	0.968489
O20	H21	0.971276
O23	H25	0.984295
O23	H24	0.957924
O26	H28	0.970712
O26	H27	0.972132
O29	H30	0.958897
O29	H31	0.995366
O32	H34	0.957556
O32	H33	0.992108
O35	H36	0.989950
O35	H37	0.958248
O38	H39	0.969344
O38	H41	0.971974

Total SCF energy

	Value	Units
Total Energy	-1067.99996810	Eh
Nuclear Repulsion	1300.37204914	Eh
Electronic Energy	-2368.37201725	Eh
One Electron Energy	-4067.15951641	Eh
Two Electron Energy	1698.78749917	Eh
Potential Energy	-2129.42587410	Eh
Kinetic Energy	1061.42590600	Eh
Virial Ratio	2.00619361

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.20645	0.15128	-1.05517
y	0.00204	-0.03948	-0.03745
z	0.53258	-0.12112	0.41147
μ [Debye]			2.88031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1067.9999681	Eh
Dispersion correction	-0.01873362	Eh
Final Single Point Energy	-1067.88070039	Eh
Nuclear Repulsion	1300.37204914	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF11_orca
O	-1.910164	-0.603623	0.804222
H	1.991586	-2.687314	-3.140035
H	2.251506	1.284212	0.741513
O	-0.586945	1.376614	-0.458759
H	-1.087101	0.629997	-0.051231
O	0.443296	0.080549	3.665806
H	0.438173	-0.731677	3.127139
H	-0.691743	2.137353	0.166958
H	-0.472833	0.396460	3.632038
O	1.481314	-2.096664	-2.582896
H	1.825880	-1.180187	-2.764172
O	2.060393	0.809721	-0.085160
H	1.103849	0.977574	-0.229488
O	0.126756	-2.047495	1.864532
H	0.883372	-2.054539	1.193241
H	0.015070	-2.949505	2.169898
O	2.044634	-1.908264	0.182785
H	2.187687	-0.938394	0.134497
H	1.829594	-2.161231	-0.731866
O	-0.723301	3.142763	1.538555
H	0.160332	2.973396	1.905136
H	-1.325427	2.651118	2.116331
O	-2.175582	1.031568	2.907372
H	-3.001358	0.982984	3.390979
H	-2.256969	0.423284	2.138286
O	-1.247191	-1.505789	-3.167179
H	-0.363910	-1.873228	-2.995059
H	-1.092022	-0.553068	-3.269235
O	1.759569	2.010979	2.452570
H	2.391348	2.395059	3.062399
H	1.326128	1.255811	2.935492
O	-2.943452	-1.966612	-1.187746
H	-2.310121	-1.832956	-1.940008
H	-3.816903	-1.803230	-1.545046
O	-0.457939	1.238329	-3.076162
H	-0.591494	1.389403	-2.106901
H	-0.848526	1.983704	-3.534699
O	2.257977	0.405967	-2.929433
H	2.477597	0.708852	-2.035187
H	-1.227124	-1.218516	1.150911
H	1.409803	0.833872	-3.135174
H	-2.412679	-1.104963	0.109352

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	H40	0.982258
O1	H42	0.993331
H2	O10	0.958983
H3	O12	0.972139
O4	H8	0.990570
O4	H5	0.986748
O6	H7	0.974628
O6	H9	0.969656
O10	H11	0.995749
O12	H13	0.981826
O14	H16	0.958824
O14	H15	1.011508
O17	H19	0.973047
O17	H18	0.981552
O20	H22	0.968553
O20	H21	0.971532
O23	H25	0.983934
O23	H24	0.958197
O26	H28	0.970654
O26	H27	0.972020
O29	H30	0.958412
O29	H31	0.995672
O32	H34	0.957744
O32	H33	0.992406
O35	H36	0.990014
O35	H37	0.958331
O38	H39	0.969355
O38	H41	0.972024

Total SCF energy

	Value	Units
Total Energy	-1068.00001946	Eh
Nuclear Repulsion	1300.56800226	Eh
Electronic Energy	-2368.56802172	Eh
One Electron Energy	-4067.54949265	Eh
Two Electron Energy	1698.98147093	Eh
Potential Energy	-2129.42713778	Eh
Kinetic Energy	1061.42711833	Eh
Virial Ratio	2.00619251

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.21942	0.15445	-1.06497
y	-0.00151	-0.03805	-0.03956
z	0.53192	-0.11935	0.41258
μ [Debye]			2.90471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00001946	Eh
Dispersion correction	-0.01874094	Eh
Final Single Point Energy	-1067.88070798	Eh
Nuclear Repulsion	1300.56800226	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF11_orca
O	-1.905733	-0.608629	0.805997
H	1.984708	-2.692653	-3.142058
H	2.253646	1.288791	0.737772
O	-0.585519	1.372742	-0.457920
H	-1.084287	0.625238	-0.050130
O	0.439221	0.089128	3.666278
H	0.440827	-0.724745	3.131204
H	-0.690096	2.132953	0.169002
H	-0.478611	0.400363	3.626801
O	1.476754	-2.099678	-2.585786
H	1.827393	-1.183953	-2.762057
O	2.061687	0.811164	-0.086615
H	1.105368	0.979002	-0.232762
O	0.131318	-2.050419	1.865937
H	0.886719	-2.055431	1.192112
H	0.025064	-2.951942	2.174134
O	2.044972	-1.908779	0.181067
H	2.190330	-0.939786	0.132884
H	1.828494	-2.161034	-0.733282
O	-0.721518	3.135759	1.535672
H	0.162543	2.965770	1.902466
H	-1.323370	2.644241	2.113941
O	-2.177140	1.027663	2.903490
H	-3.002759	0.982252	3.388320
H	-2.256992	0.416488	2.137152
O	-1.250855	-1.499795	-3.167413
H	-0.368507	-1.869449	-2.996314
H	-1.093939	-0.547536	-3.269786
O	1.755454	2.015176	2.454447
H	2.379307	2.407978	3.066016
H	1.321927	1.260115	2.938697
O	-2.944026	-1.961181	-1.188549
H	-2.310832	-1.826548	-1.941471
H	-3.817264	-1.794724	-1.545665
O	-0.459266	1.240911	-3.072576
H	-0.584995	1.394618	-2.102594
H	-0.842594	1.990152	-3.531203
O	2.254907	0.398548	-2.928848
H	2.476614	0.702883	-2.035434
H	-1.223695	-1.224602	1.153913
H	1.406986	0.828621	-3.131771
H	-2.409166	-1.107372	0.109448

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	H40	0.982672
O1	H42	0.993665
H2	O10	0.958684
H3	O12	0.971900
O4	H8	0.990903
O4	H5	0.986825
O6	H7	0.974010
O6	H9	0.969970
O10	H11	0.996279
O12	H13	0.981873
O14	H16	0.958655
O14	H15	1.012273
O17	H19	0.972897
O17	H18	0.981019
O20	H22	0.968613
O20	H21	0.972110
O23	H25	0.983456
O23	H24	0.958524
O26	H28	0.970515
O26	H27	0.971832
O29	H30	0.957864
O29	H31	0.996273
O32	H34	0.958011
O32	H33	0.992951
O35	H36	0.990100
O35	H37	0.958458
O38	H39	0.969517
O38	H41	0.972168

Total SCF energy

	Value	Units
Total Energy	-1068.00015186	Eh
Nuclear Repulsion	1301.02846978	Eh
Electronic Energy	-2369.02862164	Eh
One Electron Energy	-4068.47553400	Eh
Two Electron Energy	1699.44691236	Eh
Potential Energy	-2129.42922821	Eh
Kinetic Energy	1061.42907636	Eh
Virial Ratio	2.00619078

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.19668	0.15137	-1.04531
y	0.01204	-0.04038	-0.02834
z	0.54018	-0.11782	0.42236
μ [Debye]			2.86658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00015186	Eh
Dispersion correction	-0.01875526	Eh
Final Single Point Energy	-1067.88072641	Eh
Nuclear Repulsion	1301.02846978	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF11_orca
O	-1.904075	-0.611585	0.806899
H	1.981086	-2.694912	-3.141761
H	2.255816	1.288705	0.736907
O	-0.584501	1.370111	-0.457407
H	-1.084260	0.623264	-0.049664
O	0.437639	0.092065	3.665919
H	0.439852	-0.723570	3.133534
H	-0.687879	2.130769	0.169771
H	-0.480643	0.402314	3.625951
O	1.474607	-2.100917	-2.584948
H	1.823860	-1.185192	-2.764636
O	2.062850	0.811163	-0.087099
H	1.106580	0.980212	-0.232894
O	0.133740	-2.050591	1.866995
H	0.888842	-2.055852	1.193122
H	0.028351	-2.952015	2.176132
O	2.045466	-1.909283	0.180385
H	2.191085	-0.940263	0.132202
H	1.827936	-2.161908	-0.733776
O	-0.721579	3.133564	1.534744
H	0.162362	2.963173	1.901963
H	-1.324142	2.643136	2.113208
O	-2.177361	1.026428	2.902154
H	-3.002379	0.980687	3.387349
H	-2.256301	0.412714	2.137110
O	-1.252019	-1.497091	-3.168369
H	-0.370018	-1.867462	-2.996440
H	-1.094761	-0.544572	-3.268842
O	1.753174	2.018098	2.454459
H	2.374482	2.413991	3.067257
H	1.320091	1.262788	2.938948
O	-2.944195	-1.959107	-1.189273
H	-2.311295	-1.823729	-1.942356
H	-3.817301	-1.790177	-1.545198
O	-0.457412	1.242385	-3.071854
H	-0.584922	1.393649	-2.101433
H	-0.839757	1.992693	-3.529279
O	2.254261	0.396327	-2.928579
H	2.476323	0.700215	-2.035044
H	-1.219519	-1.226857	1.150623
H	1.406961	0.827678	-3.131766
H	-2.407968	-1.108760	0.109552

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	H40	0.982508
O1	H42	0.993672
H2	O10	0.958849
H3	O12	0.971735
O4	H8	0.991282
O4	H5	0.986810
O6	H7	0.974012
O6	H9	0.970100
O10	H11	0.996402
O12	H13	0.981981
O14	H16	0.958769
O14	H15	1.012083
O17	H19	0.973051
O17	H18	0.981084
O20	H22	0.968619
O20	H21	0.972232
O23	H25	0.983956
O23	H24	0.958207
O26	H28	0.970627
O26	H27	0.971936
O29	H30	0.958267
O29	H31	0.996385
O32	H34	0.957880
O32	H33	0.992987
O35	H36	0.990382
O35	H37	0.958325
O38	H39	0.969569
O38	H41	0.972248

Total SCF energy

	Value	Units
Total Energy	-1068.00022989	Eh
Nuclear Repulsion	1301.20484827	Eh
Electronic Energy	-2369.20507816	Eh
One Electron Energy	-4068.83118880	Eh
Two Electron Energy	1699.62611064	Eh
Potential Energy	-2129.42809748	Eh
Kinetic Energy	1061.42786759	Eh
Virial Ratio	2.00619200

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.19752	0.15183	-1.04569
y	0.01463	-0.04113	-0.02650
z	0.54311	-0.11811	0.42500
μ [Debye]			2.86986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00022989	Eh
Dispersion correction	-0.01876123	Eh
Final Single Point Energy	-1067.88073669	Eh
Nuclear Repulsion	1301.20484827	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF11_orca
O	-1.899779	-0.617331	0.807753
H	1.971616	-2.699273	-3.140453
H	2.262526	1.287334	0.735034
O	-0.580912	1.364962	-0.456030
H	-1.078688	0.616049	-0.049675
O	0.434525	0.096986	3.665854
H	0.438622	-0.720139	3.135444
H	-0.688036	2.125499	0.171947
H	-0.484164	0.406426	3.623635
O	1.466506	-2.103399	-2.583719
H	1.820158	-1.189041	-2.762697
O	2.066625	0.811491	-0.088833
H	1.108972	0.979096	-0.229187
O	0.140030	-2.050307	1.869482
H	0.894390	-2.056391	1.195836
H	0.035463	-2.951696	2.179794
O	2.047345	-1.910391	0.177941
H	2.192721	-0.941021	0.130158
H	1.826628	-2.163508	-0.735766
O	-0.721906	3.130073	1.532456
H	0.161225	2.958489	1.901622
H	-1.327135	2.641289	2.109569
O	-2.177209	1.022423	2.900274
H	-3.002069	0.973857	3.384109
H	-2.254083	0.407973	2.133898
O	-1.255170	-1.490276	-3.170945
H	-0.374104	-1.863160	-2.998074
H	-1.095891	-0.537546	-3.269048
O	1.747184	2.025515	2.454388
H	2.363087	2.427478	3.070113
H	1.316012	1.268959	2.938833
O	-2.945139	-1.954159	-1.191283
H	-2.313400	-1.817390	-1.944951
H	-3.818179	-1.778444	-1.543227
O	-0.453222	1.245430	-3.070385
H	-0.582834	1.392317	-2.098960
H	-0.833586	1.998384	-3.524552
O	2.252273	0.392128	-2.929562
H	2.476455	0.694722	-2.036022
H	-1.215181	-1.232252	1.151144
H	1.406087	0.825884	-3.132829
H	-2.404693	-1.114790	0.111446

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	H40	0.982201
O1	H42	0.993603
H2	O10	0.959247
H3	O12	0.971370
O4	H8	0.992092
O4	H5	0.986801
O6	H7	0.974189
O6	H9	0.970322
O10	H11	0.996571
O12	H13	0.982288
O14	H16	0.959026
O14	H15	1.011383
O17	H19	0.973470
O17	H18	0.981374
O20	H22	0.968644
O20	H21	0.972443
O23	H25	0.985287
O23	H24	0.957522
O26	H28	0.970921
O26	H27	0.972216
O29	H30	0.959181
O29	H31	0.996480
O32	H34	0.957569
O32	H33	0.992882
O35	H36	0.990980
O35	H37	0.958063
O38	H39	0.969657
O38	H41	0.972364

Total SCF energy

	Value	Units
Total Energy	-1068.00038992	Eh
Nuclear Repulsion	1301.53758008	Eh
Electronic Energy	-2369.53796999	Eh
One Electron Energy	-4069.49447169	Eh
Two Electron Energy	1699.95650170	Eh
Potential Energy	-2129.42390154	Eh
Kinetic Energy	1061.42351162	Eh
Virial Ratio	2.00619628

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.19892	0.15213	-1.04679
y	0.01067	-0.04034	-0.02967
z	0.55964	-0.12319	0.43645
μ [Debye]			2.88373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00038992	Eh
Dispersion correction	-0.01877428	Eh
Final Single Point Energy	-1067.88074603	Eh
Nuclear Repulsion	1301.53758008	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF11_orca
O	-1.897809	-0.619393	0.808220
H	1.966695	-2.700889	-3.139770
H	2.264912	1.288995	0.733413
O	-0.578400	1.362878	-0.455056
H	-1.076389	0.613829	-0.049261
O	0.433315	0.098478	3.666283
H	0.439790	-0.717997	3.134860
H	-0.686799	2.123644	0.172562
H	-0.485660	0.406983	3.622063
O	1.463303	-2.104673	-2.581875
H	1.815166	-1.190389	-2.764502
O	2.068698	0.809925	-0.088360
H	1.111328	0.978486	-0.229937
O	0.142755	-2.050481	1.871437
H	0.895574	-2.056519	1.196246
H	0.039064	-2.951848	2.181999
O	2.048795	-1.911355	0.177467
H	2.194675	-0.942101	0.129762
H	1.826165	-2.164080	-0.735875
O	-0.723305	3.128753	1.530896
H	0.160041	2.957768	1.900284
H	-1.328612	2.640732	2.108467
O	-2.177607	1.020372	2.898977
H	-3.002527	0.969421	3.382742
H	-2.252801	0.405210	2.132921
O	-1.256568	-1.487310	-3.171706
H	-0.375826	-1.861201	-2.999133
H	-1.096062	-0.534875	-3.270764
O	1.744084	2.028839	2.454907
H	2.357463	2.433174	3.071382
H	1.314157	1.271822	2.939573
O	-2.945805	-1.952616	-1.191955
H	-2.314832	-1.814966	-1.946113
H	-3.819014	-1.773087	-1.541678
O	-0.451822	1.246481	-3.069453
H	-0.579815	1.392469	-2.097653
H	-0.830928	2.001173	-3.521948
O	2.251876	0.390040	-2.929539
H	2.476929	0.693121	-2.036462
H	-1.214597	-1.235057	1.153167
H	1.406013	0.824409	-3.132990
H	-2.402554	-1.115938	0.111000

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	H40	0.982247
O1	H42	0.993700
H2	O10	0.959231
H3	O12	0.971246
O4	H8	0.992179
O4	H5	0.986781
O6	H7	0.974209
O6	H9	0.970384
O10	H11	0.996532
O12	H13	0.982351
O14	H16	0.958991
O14	H15	1.011264
O17	H19	0.973462
O17	H18	0.981331
O20	H22	0.968581
O20	H21	0.972617
O23	H24	0.957663
O23	H25	0.985353
O26	H28	0.970931
O26	H27	0.972256
O29	H30	0.959042
O29	H31	0.996400
O32	H34	0.957617
O32	H33	0.992889
O35	H36	0.991005
O35	H37	0.958140
O38	H39	0.969584
O38	H41	0.972395

Total SCF energy

	Value	Units
Total Energy	-1068.00043610	Eh
Nuclear Repulsion	1301.64975121	Eh
Electronic Energy	-2369.65018732	Eh
One Electron Energy	-4069.71780246	Eh
Two Electron Energy	1700.06761514	Eh
Potential Energy	-2129.42454219	Eh
Kinetic Energy	1061.42410609	Eh
Virial Ratio	2.00619576

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.19982	0.15239	-1.04743
y	0.01865	-0.04241	-0.02376
z	0.55258	-0.12360	0.42898
μ [Debye]			2.87763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.0004361	Eh
Dispersion correction	-0.01877822	Eh
Final Single Point Energy	-1067.8807523	Eh
Nuclear Repulsion	1301.64975121	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF11_orca
O	-1.895760	-0.621618	0.808766
H	1.959653	-2.702347	-3.138688
H	2.268530	1.290151	0.731621
O	-0.573821	1.360649	-0.453966
H	-1.072983	0.612530	-0.047926
O	0.432902	0.099701	3.666227
H	0.442327	-0.716270	3.134180
H	-0.682535	2.122133	0.172307
H	-0.486833	0.405691	3.620932
O	1.456958	-2.105838	-2.581006
H	1.812208	-1.192721	-2.761615
O	2.072318	0.807320	-0.087801
H	1.114917	0.975147	-0.230022
O	0.145544	-2.051112	1.874295
H	0.898521	-2.056651	1.199074
H	0.044519	-2.951825	2.187039
O	2.050932	-1.912966	0.176966
H	2.198828	-0.944234	0.129579
H	1.824555	-2.163886	-0.735712
O	-0.727199	3.128000	1.527907
H	0.156542	2.959107	1.898008
H	-1.331829	2.640729	2.106567
O	-2.178573	1.016742	2.897084
H	-3.003609	0.961124	3.381553
H	-2.251379	0.401826	2.131504
O	-1.259680	-1.483450	-3.174039
H	-0.379913	-1.858375	-2.999480
H	-1.097451	-0.531437	-3.272948
O	1.739892	2.034200	2.455690
H	2.349705	2.439962	3.073374
H	1.311847	1.275797	2.939337
O	-2.947316	-1.951131	-1.192802
H	-2.317626	-1.812306	-1.947941
H	-3.820962	-1.766211	-1.539272
O	-0.449319	1.248616	-3.068455
H	-0.578029	1.390611	-2.096388
H	-0.827888	2.005668	-3.518021
O	2.251692	0.387233	-2.930660
H	2.479186	0.691724	-2.038881
H	-1.212283	-1.237717	1.152990
H	1.406229	0.822759	-3.133029
H	-2.399755	-1.115143	0.108481

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	H40	0.982450
O1	H42	0.993970
H2	O10	0.958924
H3	O12	0.971122
O4	H8	0.991915
O4	H5	0.986769
O6	H7	0.974152
O6	H9	0.970358
O10	H11	0.996296
O12	H13	0.982349
O14	H16	0.958801
O14	H15	1.011399
O17	H19	0.973236
O17	H18	0.981102
O20	H22	0.968431
O20	H21	0.972881
O23	H24	0.958378
O23	H25	0.984650
O26	H28	0.970788
O26	H27	0.972126
O29	H30	0.958148
O29	H31	0.996149
O32	H34	0.957859
O32	H33	0.992984
O35	H36	0.990779
O35	H37	0.958411
O38	H39	0.969401
O38	H41	0.972339

Total SCF energy

	Value	Units
Total Energy	-1068.00041635	Eh
Nuclear Repulsion	1301.64165941	Eh
Electronic Energy	-2369.64207577	Eh
One Electron Energy	-4069.69278261	Eh
Two Electron Energy	1700.05070685	Eh
Potential Energy	-2129.42898892	Eh
Kinetic Energy	1061.42857256	Eh
Virial Ratio	2.00619151

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.19248	0.15089	-1.04159
y	0.02759	-0.04524	-0.01765
z	0.55786	-0.12775	0.43010
μ [Debye]			2.86471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00041635	Eh
Dispersion correction	-0.01877932	Eh
Final Single Point Energy	-1067.8807569	Eh
Nuclear Repulsion	1301.64165941	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF11_orca
O	-1.893773	-0.623723	0.807831
H	1.953544	-2.703934	-3.137552
H	2.272411	1.289228	0.731184
O	-0.570494	1.358811	-0.453309
H	-1.068761	0.609711	-0.048125
O	0.433173	0.101032	3.665748
H	0.443202	-0.716101	3.135641
H	-0.683193	2.120161	0.172446
H	-0.487067	0.405422	3.620519
O	1.452833	-2.106053	-2.579582
H	1.808494	-1.193732	-2.762671
O	2.075533	0.806431	-0.087873
H	1.117720	0.973243	-0.228612
O	0.148052	-2.051383	1.875828
H	0.900425	-2.057155	1.200026
H	0.049398	-2.951388	2.191330
O	2.053072	-1.914321	0.177685
H	2.202103	-0.945841	0.130178
H	1.824666	-2.164664	-0.734541
O	-0.729101	3.128152	1.525560
H	0.153690	2.959831	1.898257
H	-1.334915	2.641095	2.103178
O	-2.179723	1.014187	2.896008
H	-3.004300	0.954631	3.380954
H	-2.250577	0.399883	2.129989
O	-1.262567	-1.481179	-3.175852
H	-0.383230	-1.856652	-3.000414
H	-1.099563	-0.529383	-3.274699
O	1.737856	2.037623	2.455524
H	2.343140	2.446782	3.075482
H	1.309978	1.279108	2.938897
O	-2.949158	-1.948833	-1.193828
H	-2.320487	-1.809986	-1.949825
H	-3.822889	-1.760239	-1.538183
O	-0.448740	1.249881	-3.067970
H	-0.572790	1.392439	-2.095539
H	-0.825331	2.008998	-3.515800
O	2.251702	0.385269	-2.931961
H	2.481280	0.690038	-2.040894
H	-1.210807	-1.239306	1.153929
H	1.406753	0.822549	-3.132928
H	-2.398503	-1.118480	0.108931

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	H40	0.982430
O1	H42	0.993981
H2	O10	0.958908
H3	O12	0.970932
O4	H8	0.991930
O4	H5	0.986709
O6	H7	0.974074
O6	H9	0.970330
O10	H11	0.996166
O12	H13	0.982364
O14	H16	0.958793
O14	H15	1.011339
O17	H19	0.973138
O17	H18	0.981030
O20	H22	0.968441
O20	H21	0.972911
O23	H24	0.958461
O23	H25	0.984467
O26	H28	0.970699
O26	H27	0.972107
O29	H30	0.958190
O29	H31	0.996029
O32	H34	0.957890
O32	H33	0.992994
O35	H36	0.990623
O35	H37	0.958452
O38	H39	0.969325
O38	H41	0.972389

Total SCF energy

	Value	Units
Total Energy	-1068.00036251	Eh
Nuclear Repulsion	1301.55921663	Eh
Electronic Energy	-2369.55957915	Eh
One Electron Energy	-4069.52824715	Eh
Two Electron Energy	1699.96866800	Eh
Potential Energy	-2129.43005672	Eh
Kinetic Energy	1061.42969421	Eh
Virial Ratio	2.00619039

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.19273	0.15187	-1.04086
y	0.02869	-0.04606	-0.01737
z	0.56895	-0.13203	0.43692
μ [Debye]			2.86962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00036251	Eh
Dispersion correction	-0.01877603	Eh
Final Single Point Energy	-1067.88076189	Eh
Nuclear Repulsion	1301.55921663	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF11_orca
O	-1.892017	-0.625016	0.806635
H	1.950112	-2.704776	-3.136919
H	2.274683	1.289610	0.731596
O	-0.568482	1.357575	-0.453284
H	-1.067505	0.608733	-0.048694
O	0.433744	0.101391	3.666255
H	0.444136	-0.715346	3.135544
H	-0.682257	2.119193	0.172209
H	-0.486381	0.405958	3.620117
O	1.450467	-2.105578	-2.579111
H	1.808322	-1.193963	-2.761781
O	2.077843	0.806047	-0.086909
H	1.120500	0.974474	-0.228888
O	0.149545	-2.051790	1.876378
H	0.901932	-2.057990	1.200832
H	0.051519	-2.951482	2.193174
O	2.054245	-1.915552	0.178918
H	2.203584	-0.947044	0.131617
H	1.825152	-2.165654	-0.733297
O	-0.731054	3.128797	1.524734
H	0.151695	2.960131	1.897060
H	-1.336701	2.641380	2.102251
O	-2.180678	1.012877	2.896228
H	-3.004849	0.952224	3.380854
H	-2.250517	0.398186	2.130002
O	-1.264874	-1.480175	-3.176830
H	-0.385526	-1.855945	-3.001683
H	-1.101750	-0.528305	-3.275214
O	1.736394	2.039346	2.455936
H	2.340302	2.450011	3.076884
H	1.309641	1.279708	2.938580
O	-2.950714	-1.947461	-1.194354
H	-2.322385	-1.808708	-1.950591
H	-3.824212	-1.757562	-1.538113
O	-0.447425	1.251360	-3.068216
H	-0.573201	1.391915	-2.095589
H	-0.823902	2.010771	-3.515216
O	2.252381	0.384612	-2.933111
H	2.481880	0.688947	-2.041849
H	-1.210620	-1.241197	1.154200
H	1.407812	0.822666	-3.134183
H	-2.397779	-1.120232	0.108898

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	H40	0.982233
O1	H42	0.993917
H2	O10	0.959079
H3	O12	0.970840
O4	H8	0.992093
O4	H5	0.986652
O6	H7	0.974075
O6	H9	0.970319
O10	H11	0.996228
O12	H13	0.982360
O14	H16	0.958861
O14	H15	1.011181
O17	H19	0.973227
O17	H18	0.981095
O20	H22	0.968457
O20	H21	0.972790
O23	H24	0.958018
O23	H25	0.984797
O26	H28	0.970745
O26	H27	0.972179
O29	H30	0.958607
O29	H31	0.996049
O32	H34	0.957722
O32	H33	0.992947
O35	H36	0.990746
O35	H37	0.958253
O38	H39	0.969349
O38	H41	0.972429

Total SCF energy

	Value	Units
Total Energy	-1068.00029197	Eh
Nuclear Repulsion	1301.38111100	Eh
Electronic Energy	-2369.38140297	Eh
One Electron Energy	-4069.17223729	Eh
Two Electron Energy	1699.79083432	Eh
Potential Energy	-2129.42897501	Eh
Kinetic Energy	1061.42868304	Eh
Virial Ratio	2.00619129

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.19449	0.15227	-1.04223
y	0.02733	-0.04665	-0.01932
z	0.57039	-0.13348	0.43691
μ [Debye]			2.87291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00029197	Eh
Dispersion correction	-0.01876991	Eh
Final Single Point Energy	-1067.88076532	Eh
Nuclear Repulsion	1301.381111	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF11_orca
O	-1.892017	-0.625016	0.806635
H	1.950112	-2.704776	-3.136919
H	2.274683	1.289610	0.731596
O	-0.568482	1.357575	-0.453284
H	-1.067505	0.608733	-0.048694
O	0.433744	0.101391	3.666255
H	0.444136	-0.715346	3.135544
H	-0.682257	2.119193	0.172209
H	-0.486381	0.405958	3.620117
O	1.450467	-2.105578	-2.579111
H	1.808322	-1.193963	-2.761781
O	2.077843	0.806047	-0.086909
H	1.120500	0.974474	-0.228888
O	0.149545	-2.051790	1.876378
H	0.901932	-2.057990	1.200832
H	0.051519	-2.951482	2.193174
O	2.054245	-1.915552	0.178918
H	2.203584	-0.947044	0.131617
H	1.825152	-2.165654	-0.733297
O	-0.731054	3.128797	1.524734
H	0.151695	2.960131	1.897060
H	-1.336701	2.641380	2.102251
O	-2.180678	1.012877	2.896228
H	-3.004849	0.952224	3.380854
H	-2.250517	0.398186	2.130002
O	-1.264874	-1.480175	-3.176830
H	-0.385526	-1.855945	-3.001683
H	-1.101750	-0.528305	-3.275214
O	1.736394	2.039346	2.455936
H	2.340302	2.450011	3.076884
H	1.309641	1.279708	2.938580
O	-2.950714	-1.947461	-1.194354
H	-2.322385	-1.808708	-1.950591
H	-3.824212	-1.757562	-1.538113
O	-0.447425	1.251360	-3.068216
H	-0.573201	1.391915	-2.095589
H	-0.823902	2.010771	-3.515216
O	2.252381	0.384612	-2.933111
H	2.481880	0.688947	-2.041849
H	-1.210620	-1.241197	1.154200
H	1.407812	0.822666	-3.134183
H	-2.397779	-1.120232	0.108898

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	H40	0.982233
O1	H42	0.993917
H2	O10	0.959079
H3	O12	0.970840
O4	H8	0.992093
O4	H5	0.986652
O6	H7	0.974075
O6	H9	0.970319
O10	H11	0.996228
O12	H13	0.982360
O14	H16	0.958861
O14	H15	1.011181
O17	H19	0.973227
O17	H18	0.981095
O20	H22	0.968457
O20	H21	0.972790
O23	H24	0.958018
O23	H25	0.984797
O26	H28	0.970745
O26	H27	0.972179
O29	H30	0.958607
O29	H31	0.996049
O32	H34	0.957722
O32	H33	0.992947
O35	H36	0.990746
O35	H37	0.958253
O38	H39	0.969349
O38	H41	0.972429

Total SCF energy

	Value	Units
Total Energy	-1068.00028549	Eh
Nuclear Repulsion	1301.38111100	Eh
Electronic Energy	-2369.38139649	Eh
One Electron Energy	-4069.17174944	Eh
Two Electron Energy	1699.79035295	Eh
Potential Energy	-2129.42855843	Eh
Kinetic Energy	1061.42827293	Eh
Virial Ratio	2.00619167

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.19449	0.15229	-1.04220
y	0.02733	-0.04666	-0.01933
z	0.57039	-0.13352	0.43686
μ [Debye]			2.87280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00028549	Eh
Dispersion correction	-0.01876991	Eh
Final Single Point Energy	-1067.88075884	Eh
Nuclear Repulsion	1301.381111	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/gas CONF11_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496857
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 )
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