/15H2O/15-agua/gas CONF14

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF14_orca
O	-1.558639	3.279603	1.667493
H	1.734074	2.772132	0.448011
H	-0.715323	-0.630412	-1.640951
O	2.427597	-1.295070	-2.505888
H	3.079127	-1.524569	-3.170693
O	2.571257	1.288906	-2.181067
H	2.727569	1.536755	-1.253137
H	2.493866	-0.305568	-2.380261
H	1.713309	1.699437	-2.388269
O	2.429228	2.040390	0.546549
H	3.138186	2.396438	1.084847
O	-0.876779	0.124548	-1.011370
H	-1.752359	-0.041186	-0.600983
O	-0.051114	2.334062	-2.209692
H	-0.595652	2.548905	-2.967986
H	-0.468003	1.551185	-1.771482
O	-0.307785	-1.904246	-2.598173
H	0.644412	-1.752728	-2.739522
H	-0.350006	-2.656342	-1.984845
O	0.942963	-0.163989	1.003455
H	0.286052	-0.042361	0.278285
H	1.522182	0.630253	0.969205
O	-3.103062	-0.650133	0.356941
H	-3.954576	-0.851157	-0.035136
H	-2.743168	-1.509588	0.727162
O	-0.100606	-3.680466	-0.377004
H	0.790732	-3.272781	-0.167831
H	0.034191	-4.629359	-0.412731
O	-2.603575	1.023313	2.610262
H	-2.962587	0.532794	1.853452
H	-1.934029	0.424585	2.976090
O	-0.562911	-0.925068	3.057812
H	-0.036241	-1.110391	3.837001
H	0.059313	-0.594854	2.364388
O	-2.008704	-2.753200	1.417540
H	-1.350062	-3.136304	0.806055
H	-1.499771	-2.317448	2.119935
O	2.150360	-2.449293	0.051943
H	2.423900	-2.139323	-0.829236
H	1.837025	-1.637887	0.499128
O	0.593778	3.771637	0.166087
H	0.293119	3.525027	-0.721763
H	-1.910642	2.424074	2.014086
H	-0.180351	3.607268	0.752941
H	-1.940401	3.967079	2.212112

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	H43	0.987908
O1	H45	0.956543
H2	O10	1.014098
H3	O12	0.996195
O4	H8	0.999644
O4	H5	0.958711
O6	H9	0.973418
O6	H7	0.973096
O10	H11	0.958726
O12	H13	0.981084
O14	H15	0.957961
O14	H16	0.989303
O17	H19	0.971392
O17	H18	0.974483
O20	H21	0.986000
O20	H22	0.983610
O23	H25	1.002622
O23	H24	0.958755
O26	H28	0.959085
O26	H27	1.002219
O29	H30	0.970701
O29	H31	0.969844
O32	H34	0.988454
O32	H33	0.958573
O35	H37	0.970696
O35	H36	0.976981
O38	H40	0.978025
O38	H39	0.973335
O41	H42	0.969273
O41	H44	0.985236

Total SCF energy

	Value	Units
Total Energy	-1144.28669737	Eh
Nuclear Repulsion	1465.89513946	Eh
Electronic Energy	-2610.18183683	Eh
One Electron Energy	-4503.20033537	Eh
Two Electron Energy	1893.01849854	Eh
Potential Energy	-2281.55182182	Eh
Kinetic Energy	1137.26512445	Eh
Virial Ratio	2.00617409

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41607	-0.05835	0.35772
y	-0.51466	0.07935	-0.43531
z	-0.09314	-0.02162	-0.11477
μ [Debye]			1.46154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28669737	Eh
Dispersion correction	-0.02047428	Eh
Final Single Point Energy	-1144.16005662	Eh
Nuclear Repulsion	1465.89513946	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF14_orca
O	-1.561837	3.281516	1.667457
H	1.735010	2.771509	0.448150
H	-0.715671	-0.633245	-1.641301
O	2.429598	-1.294992	-2.507260
H	3.082382	-1.521964	-3.171568
O	2.570226	1.287566	-2.178792
H	2.725540	1.535636	-1.250919
H	2.494396	-0.305274	-2.378287
H	1.714075	1.700058	-2.387888
O	2.429263	2.039462	0.550346
H	3.139099	2.396095	1.086943
O	-0.875225	0.122753	-1.011878
H	-1.751940	-0.040090	-0.603301
O	-0.053173	2.332834	-2.209916
H	-0.597602	2.548244	-2.968559
H	-0.469275	1.549131	-1.771991
O	-0.306839	-1.904033	-2.599046
H	0.645264	-1.754353	-2.740827
H	-0.349967	-2.655342	-1.984822
O	0.943785	-0.166427	1.002103
H	0.286183	-0.043083	0.277741
H	1.522648	0.627849	0.969915
O	-3.102090	-0.649682	0.350118
H	-3.955747	-0.849150	-0.037968
H	-2.753321	-1.504588	0.742521
O	-0.099910	-3.680637	-0.377521
H	0.792826	-3.274446	-0.169849
H	0.032041	-4.629827	-0.411519
O	-2.602445	1.022973	2.608423
H	-2.962464	0.531775	1.852563
H	-1.933308	0.424473	2.974995
O	-0.559018	-0.923033	3.057433
H	-0.032994	-1.105716	3.837383
H	0.062401	-0.592546	2.363262
O	-2.006796	-2.748373	1.416216
H	-1.349059	-3.129083	0.802579
H	-1.496930	-2.315271	2.120139
O	2.150871	-2.451806	0.050524
H	2.424464	-2.140582	-0.830093
H	1.836001	-1.640771	0.497580
O	0.591660	3.768386	0.166660
H	0.288801	3.522720	-0.721366
H	-1.913450	2.425271	2.012999
H	-0.180380	3.603128	0.755585
H	-1.941200	3.967586	2.215777

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	H43	0.988021
O1	H45	0.956694
H2	O10	1.014063
H3	O12	0.996576
O4	H8	1.000187
O4	H5	0.958618
O6	H9	0.973070
O6	H7	0.972939
O10	H11	0.958640
O12	H13	0.980858
O14	H15	0.958302
O14	H16	0.989500
O17	H19	0.971389
O17	H18	0.974169
O20	H21	0.986080
O20	H22	0.983358
O23	H25	1.003237
O23	H24	0.958712
O26	H28	0.958921
O26	H27	1.002545
O29	H30	0.970677
O29	H31	0.969702
O32	H34	0.988563
O32	H33	0.958330
O35	H37	0.971107
O35	H36	0.976785
O38	H40	0.978151
O38	H39	0.973242
O41	H42	0.969879
O41	H44	0.984982

Total SCF energy

	Value	Units
Total Energy	-1144.28670168	Eh
Nuclear Repulsion	1466.04583575	Eh
Electronic Energy	-2610.33253743	Eh
One Electron Energy	-4503.51507613	Eh
Two Electron Energy	1893.18253869	Eh
Potential Energy	-2281.55101398	Eh
Kinetic Energy	1137.26431229	Eh
Virial Ratio	2.00617481

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.40094	-0.05372	0.34721
y	-0.50347	0.07622	-0.42726
z	-0.06814	-0.02759	-0.09573
μ [Debye]			1.42038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28670168	Eh
Dispersion correction	-0.02047601	Eh
Final Single Point Energy	-1144.16009026	Eh
Nuclear Repulsion	1466.04583575	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF14_orca
O	-1.565422	3.283428	1.667706
H	1.733382	2.768880	0.451756
H	-0.715580	-0.634673	-1.641603
O	2.431797	-1.294759	-2.508079
H	3.085348	-1.520168	-3.172091
O	2.569099	1.286529	-2.176434
H	2.723554	1.534042	-1.248395
H	2.494805	-0.304644	-2.378117
H	1.713731	1.699542	-2.386559
O	2.429448	2.038608	0.553408
H	3.139594	2.395978	1.088995
O	-0.875053	0.121419	-1.011637
H	-1.752649	-0.040829	-0.604771
O	-0.055864	2.331687	-2.209775
H	-0.599913	2.547408	-2.968846
H	-0.470884	1.546704	-1.772631
O	-0.306172	-1.903871	-2.599050
H	0.645712	-1.754976	-2.741776
H	-0.349239	-2.655145	-1.984776
O	0.944459	-0.168895	1.000413
H	0.286574	-0.044381	0.276312
H	1.523447	0.625130	0.969806
O	-3.103884	-0.646991	0.349889
H	-3.956703	-0.848300	-0.038995
H	-2.747824	-1.502739	0.733556
O	-0.100465	-3.680260	-0.376939
H	0.793579	-3.275522	-0.170488
H	0.028891	-4.629748	-0.409965
O	-2.601664	1.023136	2.608716
H	-2.962172	0.533373	1.852289
H	-1.931336	0.425002	2.973448
O	-0.555061	-0.919872	3.057540
H	-0.029479	-1.100755	3.838012
H	0.066093	-0.591800	2.361723
O	-2.006435	-2.742560	1.416943
H	-1.349919	-3.124625	0.802858
H	-1.494872	-2.311048	2.120949
O	2.151013	-2.454481	0.048841
H	2.425033	-2.142803	-0.831435
H	1.835771	-1.643261	0.495537
O	0.589556	3.764842	0.167207
H	0.285374	3.519362	-0.720828
H	-1.915895	2.426584	2.013069
H	-0.182018	3.601855	0.757106
H	-1.941879	3.968227	2.219825

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	H43	0.988073
O1	H45	0.956820
H2	O10	1.013971
H3	O12	0.996977
O4	H8	1.000594
O4	H5	0.958567
O6	H9	0.972824
O6	H7	0.972818
O10	H11	0.958579
O12	H13	0.980836
O14	H15	0.958496
O14	H16	0.989714
O17	H19	0.971391
O17	H18	0.973973
O20	H21	0.986224
O20	H22	0.983178
O23	H25	1.003137
O23	H24	0.958674
O26	H28	0.958828
O26	H27	1.002871
O29	H30	0.970575
O29	H31	0.969605
O32	H34	0.988749
O32	H33	0.958171
O35	H37	0.971352
O35	H36	0.976774
O38	H40	0.978260
O38	H39	0.973199
O41	H42	0.970254
O41	H44	0.984821

Total SCF energy

	Value	Units
Total Energy	-1144.28673014	Eh
Nuclear Repulsion	1466.17453160	Eh
Electronic Energy	-2610.46126174	Eh
One Electron Energy	-4503.76898933	Eh
Two Electron Energy	1893.30772759	Eh
Potential Energy	-2281.55082211	Eh
Kinetic Energy	1137.26409197	Eh
Virial Ratio	2.00617503

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.40771	-0.05278	0.35493
y	-0.50712	0.07550	-0.43161
z	-0.07785	-0.02615	-0.10400
μ [Debye]			1.44476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28673014	Eh
Dispersion correction	-0.02048021	Eh
Final Single Point Energy	-1144.16012478	Eh
Nuclear Repulsion	1466.1745316	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF14_orca
O	-1.575935	3.288103	1.668815
H	1.730036	2.763727	0.458382
H	-0.711891	-0.636568	-1.644527
O	2.436555	-1.294093	-2.509314
H	3.092005	-1.516822	-3.172372
O	2.566433	1.284186	-2.169631
H	2.719860	1.531003	-1.241276
H	2.496460	-0.303452	-2.378017
H	1.711364	1.696501	-2.381351
O	2.428377	2.036081	0.560805
H	3.139320	2.394971	1.094224
O	-0.872811	0.118359	-1.012479
H	-1.752007	-0.044005	-0.608671
O	-0.062084	2.329272	-2.209786
H	-0.606754	2.545163	-2.968279
H	-0.474462	1.542406	-1.772788
O	-0.304895	-1.904740	-2.599329
H	0.646306	-1.754779	-2.744807
H	-0.345654	-2.657403	-1.986565
O	0.946690	-0.175960	0.995626
H	0.287780	-0.049463	0.272273
H	1.525589	0.617994	0.968401
O	-3.106063	-0.641566	0.345111
H	-3.959015	-0.844838	-0.042378
H	-2.744383	-1.496433	0.726547
O	-0.102715	-3.678319	-0.378046
H	0.793469	-3.277109	-0.170877
H	0.020357	-4.628810	-0.406434
O	-2.600305	1.022855	2.608261
H	-2.960859	0.536032	1.850132
H	-1.925760	0.426679	2.968518
O	-0.545762	-0.911866	3.057856
H	-0.020229	-1.088225	3.839324
H	0.074539	-0.589987	2.357560
O	-2.003782	-2.728812	1.417270
H	-1.347002	-3.113469	0.805190
H	-1.492194	-2.297299	2.121379
O	2.151266	-2.461490	0.043627
H	2.427382	-2.150092	-0.836163
H	1.838367	-1.648893	0.489820
O	0.583772	3.755712	0.169457
H	0.279665	3.508467	-0.718195
H	-1.921518	2.430166	2.016488
H	-0.189672	3.600977	0.758971
H	-1.943973	3.970428	2.229909

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	H43	0.988109
O1	H45	0.956998
H2	O10	1.013725
H3	O12	0.997645
O4	H8	1.001098
O4	H5	0.958576
O6	H9	0.972611
O6	H7	0.972780
O10	H11	0.958529
O12	H13	0.981024
O14	H15	0.958429
O14	H16	0.990041
O17	H19	0.971413
O17	H18	0.973877
O20	H21	0.986612
O20	H22	0.982969
O23	H25	1.003545
O23	H24	0.958642
O26	H28	0.958846
O26	H27	1.003511
O29	H30	0.970441
O29	H31	0.969650
O32	H34	0.989340
O32	H33	0.958113
O35	H37	0.971440
O35	H36	0.976710
O38	H40	0.978421
O38	H39	0.973262
O41	H42	0.970328
O41	H44	0.984726

Total SCF energy

	Value	Units
Total Energy	-1144.28680180	Eh
Nuclear Repulsion	1466.61617660	Eh
Electronic Energy	-2610.90297840	Eh
One Electron Energy	-4504.65144676	Eh
Two Electron Energy	1893.74846836	Eh
Potential Energy	-2281.54966785	Eh
Kinetic Energy	1137.26286605	Eh
Virial Ratio	2.00617618

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.42421	-0.05254	0.37167
y	-0.50656	0.07077	-0.43578
z	-0.07664	-0.02767	-0.10431
μ [Debye]			1.47978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.2868018	Eh
Dispersion correction	-0.02049296	Eh
Final Single Point Energy	-1144.16015266	Eh
Nuclear Repulsion	1466.6161766	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF14_orca
O	-1.585644	3.294034	1.670245
H	1.725198	2.758942	0.465189
H	-0.710938	-0.642633	-1.644107
O	2.439840	-1.294572	-2.510873
H	3.097845	-1.512303	-3.173164
O	2.563928	1.282306	-2.164014
H	2.717165	1.530369	-1.235864
H	2.498602	-0.304756	-2.372194
H	1.709327	1.694741	-2.377708
O	2.426824	2.034148	0.564890
H	3.137248	2.393972	1.098322
O	-0.870515	0.114462	-1.013967
H	-1.750497	-0.044333	-0.609806
O	-0.065498	2.326073	-2.208302
H	-0.610874	2.544643	-2.965336
H	-0.476899	1.537160	-1.773830
O	-0.302400	-1.906055	-2.601370
H	0.648981	-1.757954	-2.747253
H	-0.344810	-2.657606	-1.987002
O	0.949932	-0.181907	0.990499
H	0.290161	-0.054938	0.267586
H	1.527288	0.613284	0.965979
O	-3.106101	-0.636433	0.341469
H	-3.959067	-0.840161	-0.045728
H	-2.744881	-1.490240	0.726349
O	-0.104867	-3.675878	-0.378042
H	0.795998	-3.280380	-0.178607
H	0.010617	-4.627500	-0.404064
O	-2.598469	1.023485	2.608214
H	-2.960184	0.537961	1.849785
H	-1.920492	0.428867	2.964977
O	-0.539073	-0.903823	3.056549
H	-0.013605	-1.077136	3.838851
H	0.081372	-0.587165	2.353396
O	-2.000253	-2.717322	1.418298
H	-1.345113	-3.104184	0.805679
H	-1.487262	-2.286069	2.121404
O	2.153141	-2.467632	0.038910
H	2.429085	-2.155356	-0.840735
H	1.840288	-1.655447	0.485874
O	0.578258	3.748309	0.171911
H	0.274929	3.499581	-0.715412
H	-1.930300	2.433989	2.013892
H	-0.196335	3.597304	0.760979
H	-1.946096	3.972699	2.240739

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	H43	0.988210
O1	H45	0.957066
H2	O10	1.013679
H3	O12	0.997865
O4	H8	1.001210
O4	H5	0.958648
O6	H9	0.972682
O6	H7	0.972872
O10	H11	0.958502
O12	H13	0.981290
O14	H15	0.958284
O14	H16	0.990152
O17	H19	0.971636
O17	H18	0.973828
O20	H21	0.986926
O20	H22	0.982990
O23	H25	1.003792
O23	H24	0.958633
O26	H28	0.958957
O26	H27	1.003868
O29	H30	0.970457
O29	H31	0.969795
O32	H34	0.989772
O32	H33	0.958202
O35	H37	0.971338
O35	H36	0.976818
O38	H40	0.978416
O38	H39	0.973364
O41	H42	0.970163
O41	H44	0.984783

Total SCF energy

	Value	Units
Total Energy	-1144.28693103	Eh
Nuclear Repulsion	1467.08852341	Eh
Electronic Energy	-2611.37545444	Eh
One Electron Energy	-4505.59504780	Eh
Two Electron Energy	1894.21959336	Eh
Potential Energy	-2281.54968602	Eh
Kinetic Energy	1137.26275499	Eh
Virial Ratio	2.00617639

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.42330	-0.04975	0.37354
y	-0.51027	0.06909	-0.44119
z	-0.06712	-0.03078	-0.09790
μ [Debye]			1.49029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28693103	Eh
Dispersion correction	-0.02050783	Eh
Final Single Point Energy	-1144.16016733	Eh
Nuclear Repulsion	1467.08852341	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF14_orca
O	-1.597558	3.299693	1.668763
H	1.722976	2.758292	0.465541
H	-0.709052	-0.644957	-1.646962
O	2.442244	-1.295608	-2.510806
H	3.100425	-1.511082	-3.173635
O	2.562237	1.281538	-2.158928
H	2.714554	1.530621	-1.230759
H	2.499063	-0.306127	-2.371542
H	1.707641	1.693530	-2.374380
O	2.423643	2.032685	0.568011
H	3.133276	2.393248	1.102022
O	-0.868292	0.110462	-1.014905
H	-1.749096	-0.047035	-0.611578
O	-0.065918	2.323491	-2.205314
H	-0.612411	2.544797	-2.960637
H	-0.476839	1.532880	-1.773412
O	-0.300059	-1.908075	-2.603994
H	0.651638	-1.760497	-2.748965
H	-0.344169	-2.658961	-1.988698
O	0.954007	-0.187211	0.986187
H	0.293678	-0.060494	0.263543
H	1.530033	0.609196	0.962509
O	-3.104386	-0.632309	0.340158
H	-3.957069	-0.835727	-0.047886
H	-2.746201	-1.485469	0.729453
O	-0.107388	-3.673551	-0.380690
H	0.793152	-3.280002	-0.176705
H	0.005335	-4.625590	-0.402818
O	-2.597222	1.024659	2.608044
H	-2.960183	0.538837	1.850372
H	-1.916360	0.431562	2.962336
O	-0.536159	-0.896994	3.053978
H	-0.010365	-1.069004	3.836477
H	0.084820	-0.583532	2.349658
O	-1.996770	-2.710779	1.419044
H	-1.342597	-3.097996	0.805406
H	-1.483480	-2.278743	2.121316
O	2.155580	-2.473774	0.033777
H	2.430745	-2.160572	-0.845860
H	1.844333	-1.662098	0.482645
O	0.572475	3.743016	0.175470
H	0.270961	3.494061	-0.712234
H	-1.936484	2.438919	2.016466
H	-0.203316	3.592397	0.763225
H	-1.945594	3.976810	2.248876

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	H43	0.988281
O1	H45	0.957156
H2	O10	1.013874
H3	O12	0.997753
O4	H8	1.000847
O4	H5	0.958631
O6	H9	0.972878
O6	H7	0.973006
O10	H11	0.958516
O12	H13	0.981475
O14	H15	0.958198
O14	H16	0.990182
O17	H19	0.971784
O17	H18	0.973921
O20	H21	0.987069
O20	H22	0.983174
O23	H25	1.003857
O23	H24	0.958658
O26	H28	0.958944
O26	H27	1.003725
O29	H30	0.970480
O29	H31	0.969979
O32	H34	0.989919
O32	H33	0.958307
O35	H37	0.971240
O35	H36	0.976950
O38	H40	0.978353
O38	H39	0.973433
O41	H42	0.970004
O41	H44	0.984883

Total SCF energy

	Value	Units
Total Energy	-1144.28710655	Eh
Nuclear Repulsion	1467.50670253	Eh
Electronic Energy	-2611.79380908	Eh
One Electron Energy	-4506.43398087	Eh
Two Electron Energy	1894.64017179	Eh
Potential Energy	-2281.55211461	Eh
Kinetic Energy	1137.26500806	Eh
Virial Ratio	2.00617455

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.42995	-0.05101	0.37895
y	-0.50543	0.06511	-0.44032
z	-0.05311	-0.03434	-0.08746
μ [Debye]			1.49325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28710655	Eh
Dispersion correction	-0.02052059	Eh
Final Single Point Energy	-1144.16017738	Eh
Nuclear Repulsion	1467.50670253	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF14_orca
O	-1.605035	3.303444	1.666699
H	1.716235	2.755210	0.470672
H	-0.707429	-0.644363	-1.651258
O	2.442596	-1.297272	-2.510111
H	3.099987	-1.512208	-3.173826
O	2.562400	1.281522	-2.157595
H	2.714015	1.530236	-1.229169
H	2.498330	-0.307939	-2.372191
H	1.707191	1.692556	-2.372592
O	2.421522	2.032690	0.567308
H	3.128872	2.394127	1.103853
O	-0.866894	0.107935	-1.015869
H	-1.747053	-0.050945	-0.611709
O	-0.063589	2.322429	-2.203334
H	-0.612589	2.544292	-2.956740
H	-0.474205	1.532537	-1.769680
O	-0.299484	-1.911115	-2.606032
H	0.651922	-1.760489	-2.750410
H	-0.341783	-2.662240	-1.990998
O	0.957483	-0.189449	0.984214
H	0.296921	-0.063806	0.261675
H	1.533280	0.607320	0.958658
O	-3.102121	-0.630368	0.341395
H	-3.954390	-0.833630	-0.047758
H	-2.745822	-1.483368	0.732550
O	-0.109637	-3.672537	-0.380879
H	0.792443	-3.281442	-0.180211
H	0.001375	-4.624617	-0.404263
O	-2.597073	1.026888	2.609176
H	-2.959609	0.541025	1.851303
H	-1.914515	0.434538	2.961655
O	-0.536471	-0.892741	3.051717
H	-0.010181	-1.065596	3.833673
H	0.085263	-0.581618	2.347076
O	-1.995639	-2.710571	1.420346
H	-1.340895	-3.096262	0.806464
H	-1.483499	-2.275890	2.121914
O	2.157386	-2.477066	0.031562
H	2.432813	-2.164413	-0.848270
H	1.849559	-1.664586	0.481046
O	0.569243	3.741464	0.178369
H	0.268878	3.492331	-0.709816
H	-1.940744	2.442427	2.016972
H	-0.209350	3.596189	0.764237
H	-1.943865	3.979877	2.252751

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	H43	0.988303
O1	H45	0.956987
H2	O10	1.014299
H3	O12	0.997547
O4	H8	1.000454
O4	H5	0.958581
O6	H9	0.972911
O6	H7	0.973047
O10	H11	0.958573
O12	H13	0.981462
O14	H15	0.958251
O14	H16	0.990248
O17	H19	0.971723
O17	H18	0.974016
O20	H21	0.987011
O20	H22	0.983380
O23	H25	1.003773
O23	H24	0.958706
O26	H28	0.958815
O26	H27	1.003480
O29	H30	0.970498
O29	H31	0.970054
O32	H34	0.989884
O32	H33	0.958288
O35	H37	0.971305
O35	H36	0.976882
O38	H40	0.978221
O38	H39	0.973507
O41	H42	0.970133
O41	H44	0.985167

Total SCF energy

	Value	Units
Total Energy	-1144.28720284	Eh
Nuclear Repulsion	1467.56814618	Eh
Electronic Energy	-2611.85534901	Eh
One Electron Energy	-4506.55156049	Eh
Two Electron Energy	1894.69621148	Eh
Potential Energy	-2281.55342580	Eh
Kinetic Energy	1137.26622297	Eh
Virial Ratio	2.00617356

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.43431	-0.05378	0.38053
y	-0.50046	0.06342	-0.43704
z	-0.04854	-0.03400	-0.08255
μ [Debye]			1.48782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28720284	Eh
Dispersion correction	-0.02052311	Eh
Final Single Point Energy	-1144.16017928	Eh
Nuclear Repulsion	1467.56814618	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF14_orca
O	-1.608362	3.305819	1.665831
H	1.716092	2.757346	0.467640
H	-0.708686	-0.647021	-1.650505
O	2.441912	-1.298348	-2.511036
H	3.099860	-1.511807	-3.174718
O	2.562942	1.281159	-2.157854
H	2.714821	1.530534	-1.229671
H	2.498352	-0.309516	-2.369731
H	1.708126	1.693050	-2.372372
O	2.419248	2.032992	0.568095
H	3.126679	2.394570	1.104480
O	-0.866478	0.106865	-1.016769
H	-1.745189	-0.051184	-0.609199
O	-0.062421	2.322767	-2.201842
H	-0.611198	2.544580	-2.955532
H	-0.472362	1.531848	-1.769226
O	-0.299461	-1.912213	-2.608751
H	0.652048	-1.761741	-2.751899
H	-0.342302	-2.662744	-1.993139
O	0.959347	-0.190351	0.983744
H	0.299058	-0.065787	0.260951
H	1.533764	0.607491	0.957932
O	-3.100738	-0.629842	0.343472
H	-3.952541	-0.833308	-0.046627
H	-2.742777	-1.483548	0.731126
O	-0.110363	-3.672636	-0.381508
H	0.791953	-3.282252	-0.181205
H	0.000494	-4.624698	-0.405452
O	-2.597434	1.029355	2.610916
H	-2.959193	0.543968	1.852369
H	-1.914272	0.437044	2.962228
O	-0.537169	-0.890856	3.050628
H	-0.010913	-1.064748	3.832291
H	0.085276	-0.581935	2.345654
O	-1.996075	-2.712243	1.421440
H	-1.341308	-3.097262	0.807217
H	-1.483781	-2.276644	2.122518
O	2.158753	-2.479195	0.030764
H	2.433649	-2.166161	-0.849105
H	1.851932	-1.666550	0.480525
O	0.567276	3.741980	0.181022
H	0.267175	3.493126	-0.707609
H	-1.944734	2.444677	2.015119
H	-0.211289	3.595967	0.766665
H	-1.943873	3.981946	2.253680

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	0.956704
O1	H43	0.988288
H2	O10	1.014499
H3	O12	0.997429
O4	H8	1.000471
O4	H5	0.958611
O6	H9	0.972822
O6	H7	0.973026
O10	H11	0.958596
O12	H13	0.981441
O14	H15	0.958335
O14	H16	0.990334
O17	H19	0.971653
O17	H18	0.973911
O20	H21	0.986878
O20	H22	0.983450
O23	H25	1.003606
O23	H24	0.958720
O26	H28	0.958793
O26	H27	1.003342
O29	H30	0.970497
O29	H31	0.970032
O32	H34	0.989878
O32	H33	0.958218
O35	H37	0.971443
O35	H36	0.976847
O38	H40	0.978170
O38	H39	0.973513
O41	H42	0.970389
O41	H44	0.985120

Total SCF energy

	Value	Units
Total Energy	-1144.28717718	Eh
Nuclear Repulsion	1467.36828338	Eh
Electronic Energy	-2611.65546056	Eh
One Electron Energy	-4506.14265008	Eh
Two Electron Energy	1894.48718952	Eh
Potential Energy	-2281.55363637	Eh
Kinetic Energy	1137.26645918	Eh
Virial Ratio	2.00617333

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.44357	-0.05676	0.38681
y	-0.50047	0.06409	-0.43638
z	-0.05152	-0.03268	-0.08420
μ [Debye]			1.49759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28717718	Eh
Dispersion correction	-0.02051839	Eh
Final Single Point Energy	-1144.16018311	Eh
Nuclear Repulsion	1467.36828338	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF14_orca
O	-1.608362	3.305819	1.665831
H	1.716092	2.757346	0.467640
H	-0.708686	-0.647021	-1.650505
O	2.441912	-1.298348	-2.511036
H	3.099860	-1.511807	-3.174718
O	2.562942	1.281159	-2.157854
H	2.714821	1.530534	-1.229671
H	2.498352	-0.309516	-2.369731
H	1.708126	1.693050	-2.372372
O	2.419248	2.032992	0.568095
H	3.126679	2.394570	1.104480
O	-0.866478	0.106865	-1.016769
H	-1.745189	-0.051184	-0.609199
O	-0.062421	2.322767	-2.201842
H	-0.611198	2.544580	-2.955532
H	-0.472362	1.531848	-1.769226
O	-0.299461	-1.912213	-2.608751
H	0.652048	-1.761741	-2.751899
H	-0.342302	-2.662744	-1.993139
O	0.959347	-0.190351	0.983744
H	0.299058	-0.065787	0.260951
H	1.533764	0.607491	0.957932
O	-3.100738	-0.629842	0.343472
H	-3.952541	-0.833308	-0.046627
H	-2.742777	-1.483548	0.731126
O	-0.110363	-3.672636	-0.381508
H	0.791953	-3.282252	-0.181205
H	0.000494	-4.624698	-0.405452
O	-2.597434	1.029355	2.610916
H	-2.959193	0.543968	1.852369
H	-1.914272	0.437044	2.962228
O	-0.537169	-0.890856	3.050628
H	-0.010913	-1.064748	3.832291
H	0.085276	-0.581935	2.345654
O	-1.996075	-2.712243	1.421440
H	-1.341308	-3.097262	0.807217
H	-1.483781	-2.276644	2.122518
O	2.158753	-2.479195	0.030764
H	2.433649	-2.166161	-0.849105
H	1.851932	-1.666550	0.480525
O	0.567276	3.741980	0.181022
H	0.267175	3.493126	-0.707609
H	-1.944734	2.444677	2.015119
H	-0.211289	3.595967	0.766665
H	-1.943873	3.981946	2.253680

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	0.956704
O1	H43	0.988288
H2	O10	1.014499
H3	O12	0.997429
O4	H8	1.000471
O4	H5	0.958611
O6	H9	0.972822
O6	H7	0.973026
O10	H11	0.958596
O12	H13	0.981441
O14	H15	0.958335
O14	H16	0.990334
O17	H19	0.971653
O17	H18	0.973911
O20	H21	0.986878
O20	H22	0.983450
O23	H25	1.003606
O23	H24	0.958720
O26	H28	0.958793
O26	H27	1.003342
O29	H30	0.970497
O29	H31	0.970032
O32	H34	0.989878
O32	H33	0.958218
O35	H37	0.971443
O35	H36	0.976847
O38	H40	0.978170
O38	H39	0.973513
O41	H42	0.970389
O41	H44	0.985120

Total SCF energy

	Value	Units
Total Energy	-1144.28717450	Eh
Nuclear Repulsion	1467.36828338	Eh
Electronic Energy	-2611.65545787	Eh
One Electron Energy	-4506.14284364	Eh
Two Electron Energy	1894.48738576	Eh
Potential Energy	-2281.55347292	Eh
Kinetic Energy	1137.26629842	Eh
Virial Ratio	2.00617347

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.44357	-0.05684	0.38674
y	-0.50047	0.06409	-0.43638
z	-0.05152	-0.03264	-0.08416
μ [Debye]			1.49745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.2871745	Eh
Dispersion correction	-0.02051839	Eh
Final Single Point Energy	-1144.16018042	Eh
Nuclear Repulsion	1467.36828338	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/gas CONF14_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496817
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 )
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