/15H2O/14H2O/gas CONF6

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF6_orca
O	1.945381	-3.252229	-0.257677
H	-1.018711	-3.226130	1.263504
H	2.709168	-1.599370	0.127586
O	-2.169326	2.223976	1.300368
H	-2.124690	1.272517	1.085118
O	-0.450596	-0.181757	-1.892103
H	-0.835546	-0.205595	-0.979572
H	-1.392124	2.368501	1.865851
H	-1.034050	0.425249	-2.401799
O	-1.792844	-3.086782	0.652721
H	-2.497897	-3.659066	0.959961
O	2.869688	-0.694828	0.445423
H	2.670386	-0.110093	-0.304561
O	1.168010	3.230901	-0.057648
H	1.513408	2.499937	-0.600661
H	0.307868	3.455373	-0.447527
O	-1.570545	3.484408	-0.888085
H	-1.859301	3.003745	-0.053666
H	-2.029582	4.326853	-0.878790
O	0.791063	-0.376939	2.055786
H	1.607779	-0.452649	1.494845
H	0.785987	0.531474	2.403487
O	0.388383	-3.254586	2.117704
H	0.538977	-2.349011	2.428621
H	1.053197	-3.384436	1.419021
O	-1.925993	1.791618	-3.011097
H	-1.868389	2.440933	-2.279655
H	-1.522793	2.217151	-3.768526
O	0.485819	2.391932	2.344883
H	0.856932	2.983083	3.002238
H	0.819353	2.708851	1.461536
O	-0.212872	-3.000677	-1.740171
H	-0.319746	-2.068974	-2.000814
H	-0.905011	-3.155276	-1.077314
O	1.876197	0.975549	-1.577758
H	2.324508	1.035527	-2.423139
H	1.000689	0.525269	-1.743538
O	-1.409383	-0.338953	0.588716
H	-1.800546	-1.228673	0.659787
H	1.168934	-3.163985	-0.876541
H	-0.582032	-0.374891	1.140527
H	2.468375	-3.989538	-0.576427

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	0.958514
O1	H40	0.996820
H2	O10	0.995869
H3	O12	0.972102
O4	H5	0.976524
O4	H8	0.971958
O6	H9	0.984208
O6	H7	0.990690
O10	H11	0.958648
O12	H13	0.971654
O14	H16	0.970689
O14	H15	0.973895
O17	H19	0.959435
O17	H18	1.005322
O20	H21	0.993686
O20	H22	0.972695
O23	H25	0.973138
O23	H24	0.969234
O26	H27	0.979763
O26	H28	0.957782
O29	H31	0.995984
O29	H30	0.958801
O32	H33	0.973359
O32	H34	0.970740
O35	H36	0.958775
O35	H37	0.998373
O38	H39	0.974506
O38	H41	0.995136

Total SCF energy

	Value	Units
Total Energy	-1068.00070514	Eh
Nuclear Repulsion	1303.94298308	Eh
Electronic Energy	-2371.94368822	Eh
One Electron Energy	-4074.21760494	Eh
Two Electron Energy	1702.27391673	Eh
Potential Energy	-2129.42693561	Eh
Kinetic Energy	1061.42623047	Eh
Virial Ratio	2.00619400

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.04093	-0.11918	-0.07824
y	0.83528	-0.12303	0.71225
z	-1.05092	0.08963	-0.96129
μ [Debye]			3.04750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00070514	Eh
Dispersion correction	-0.01897726	Eh
Final Single Point Energy	-1067.880896	Eh
Nuclear Repulsion	1303.94298308	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF6_orca
O	1.943425	-3.254683	-0.259060
H	-1.020397	-3.221009	1.267772
H	2.708257	-1.600663	0.126802
O	-2.168061	2.223192	1.299734
H	-2.123928	1.271590	1.084702
O	-0.448585	-0.181277	-1.891031
H	-0.835357	-0.204643	-0.979118
H	-1.390370	2.367675	1.864463
H	-1.030526	0.425167	-2.403019
O	-1.792203	-3.086663	0.652510
H	-2.498996	-3.656043	0.960388
O	2.868175	-0.696698	0.446444
H	2.670214	-0.110770	-0.303143
O	1.166131	3.232583	-0.057557
H	1.512604	2.501470	-0.599649
H	0.306135	3.455530	-0.448277
O	-1.574116	3.484598	-0.888156
H	-1.861020	3.002307	-0.053454
H	-2.035476	4.325524	-0.878267
O	0.791355	-0.377372	2.057664
H	1.608910	-0.455318	1.497976
H	0.788284	0.531666	2.405087
O	0.387405	-3.254482	2.116461
H	0.539109	-2.349989	2.429635
H	1.052712	-3.384079	1.418191
O	-1.924537	1.790025	-3.011212
H	-1.868370	2.440057	-2.280258
H	-1.525734	2.217272	-3.770552
O	0.487911	2.392317	2.343865
H	0.856987	2.983859	3.001535
H	0.820547	2.710457	1.460332
O	-0.212336	-2.999959	-1.740857
H	-0.318372	-2.068081	-2.001279
H	-0.905339	-3.153979	-1.078676
O	1.876838	0.977907	-1.576643
H	2.325492	1.039324	-2.421421
H	1.002796	0.524550	-1.741812
O	-1.407810	-0.339570	0.588647
H	-1.798364	-1.229865	0.660480
H	1.167380	-3.164807	-0.878722
H	-0.577695	-0.375242	1.136653
H	2.465135	-3.993484	-0.576315

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	0.958467
O1	H40	0.997148
H2	O10	0.996133
H3	O12	0.972058
O4	H5	0.976592
O4	H8	0.971904
O6	H9	0.984155
O6	H7	0.990820
O10	H11	0.958404
O12	H13	0.971793
O14	H16	0.970547
O14	H15	0.973876
O17	H19	0.959222
O17	H18	1.005806
O20	H21	0.993842
O20	H22	0.973171
O23	H25	0.973144
O23	H24	0.969123
O26	H27	0.979791
O26	H28	0.958218
O29	H31	0.996238
O29	H30	0.958472
O32	H33	0.973375
O32	H34	0.970803
O35	H36	0.958495
O35	H37	0.998380
O38	H39	0.974842
O38	H41	0.995326

Total SCF energy

	Value	Units
Total Energy	-1068.00071301	Eh
Nuclear Repulsion	1304.01370006	Eh
Electronic Energy	-2372.01441308	Eh
One Electron Energy	-4074.36641314	Eh
Two Electron Energy	1702.35200007	Eh
Potential Energy	-2129.42583733	Eh
Kinetic Energy	1061.42512431	Eh
Virial Ratio	2.00619506

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.03948	-0.11818	-0.07869
y	0.83955	-0.12545	0.71410
z	-1.05007	0.08963	-0.96045
μ [Debye]			3.04867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00071301	Eh
Dispersion correction	-0.01897889	Eh
Final Single Point Energy	-1067.88090323	Eh
Nuclear Repulsion	1304.01370006	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF6_orca
O	1.939149	-3.259278	-0.261334
H	-1.017005	-3.224532	1.264373
H	2.706330	-1.604172	0.125619
O	-2.165332	2.221003	1.298529
H	-2.121014	1.269240	1.083901
O	-0.443571	-0.180320	-1.889654
H	-0.831864	-0.203835	-0.978153
H	-1.386842	2.366202	1.861918
H	-1.024702	0.424857	-2.403950
O	-1.793091	-3.081862	0.655625
H	-2.501385	-3.649401	0.962487
O	2.866765	-0.701373	0.448047
H	2.671160	-0.113188	-0.300547
O	1.162587	3.235760	-0.057686
H	1.509869	2.504672	-0.599328
H	0.302603	3.457419	-0.448782
O	-1.581451	3.483659	-0.888650
H	-1.864547	3.000123	-0.052421
H	-2.046289	4.322410	-0.878328
O	0.793786	-0.378303	2.060732
H	1.610463	-0.456129	1.499480
H	0.791148	0.531733	2.407192
O	0.384788	-3.253372	2.115594
H	0.537853	-2.349879	2.430428
H	1.049762	-3.383456	1.416940
O	-1.921954	1.786833	-3.012229
H	-1.868762	2.437599	-2.281635
H	-1.530643	2.217499	-3.774186
O	0.491994	2.393023	2.341985
H	0.857502	2.985787	3.000000
H	0.822351	2.713309	1.457818
O	-0.212384	-2.998461	-1.741851
H	-0.316333	-2.065968	-2.001133
H	-0.905696	-3.151211	-1.079532
O	1.879388	0.981226	-1.573404
H	2.328674	1.047178	-2.417138
H	1.004984	0.529077	-1.739960
O	-1.402511	-0.340416	0.587925
H	-1.794511	-1.230514	0.660149
H	1.162845	-3.168403	-0.881576
H	-0.574367	-0.375199	1.139407
H	2.458637	-4.000974	-0.575328

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	0.958422
O1	H40	0.997801
H2	O10	0.996613
H3	O12	0.971980
O4	H5	0.976669
O4	H8	0.971873
O6	H9	0.984100
O6	H7	0.991039
O10	H11	0.958095
O12	H13	0.971914
O14	H16	0.970392
O14	H15	0.973895
O17	H19	0.959002
O17	H18	1.006593
O20	H21	0.993993
O20	H22	0.973759
O23	H25	0.973257
O23	H24	0.968942
O26	H27	0.979844
O26	H28	0.958737
O29	H31	0.996730
O29	H30	0.958097
O32	H33	0.973435
O32	H34	0.970917
O35	H36	0.958173
O35	H37	0.998380
O38	H39	0.975272
O38	H41	0.995573

Total SCF energy

	Value	Units
Total Energy	-1068.00074304	Eh
Nuclear Repulsion	1304.19506225	Eh
Electronic Energy	-2372.19580529	Eh
One Electron Energy	-4074.73982597	Eh
Two Electron Energy	1702.54402068	Eh
Potential Energy	-2129.42333335	Eh
Kinetic Energy	1061.42259030	Eh
Virial Ratio	2.00619749

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.02821	-0.11406	-0.08585
y	0.84402	-0.12966	0.71436
z	-1.05672	0.09111	-0.96561
μ [Debye]			3.06081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00074304	Eh
Dispersion correction	-0.01898312	Eh
Final Single Point Energy	-1067.88091574	Eh
Nuclear Repulsion	1304.19506225	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF6_orca
O	1.937602	-3.260679	-0.261539
H	-1.018399	-3.221458	1.266806
H	2.705377	-1.605789	0.125738
O	-2.164268	2.219469	1.298343
H	-2.118545	1.267816	1.083502
O	-0.441467	-0.179776	-1.889549
H	-0.828122	-0.203808	-0.977267
H	-1.385655	2.365714	1.861410
H	-1.024062	0.425065	-2.402584
O	-1.792771	-3.081167	0.655094
H	-2.502602	-3.646517	0.962951
O	2.867124	-0.703103	0.447858
H	2.671610	-0.114699	-0.300391
O	1.161376	3.237295	-0.058107
H	1.508204	2.506255	-0.600265
H	0.301007	3.459427	-0.448271
O	-1.583765	3.482011	-0.889110
H	-1.865892	2.998827	-0.052365
H	-2.049657	4.320365	-0.879104
O	0.795079	-0.378379	2.061533
H	1.610941	-0.456352	1.499097
H	0.792060	0.531894	2.406460
O	0.384471	-3.254026	2.115114
H	0.537698	-2.350358	2.429713
H	1.048229	-3.384010	1.415245
O	-1.921748	1.785975	-3.013103
H	-1.869555	2.436448	-2.282187
H	-1.531470	2.217378	-3.774680
O	0.492710	2.393278	2.341442
H	0.857882	2.986720	2.999362
H	0.822122	2.713864	1.456945
O	-0.212969	-2.997799	-1.742590
H	-0.315391	-2.064655	-2.000536
H	-0.906436	-3.150467	-1.080539
O	1.880500	0.982736	-1.571374
H	2.330400	1.050165	-2.414872
H	1.006281	0.530613	-1.739355
O	-1.400178	-0.341078	0.587598
H	-1.792113	-1.231224	0.658942
H	1.161337	-3.169315	-0.881957
H	-0.574822	-0.375212	1.143259
H	2.456348	-4.003097	-0.575093

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	0.958435
O1	H40	0.997924
H2	O10	0.996757
H3	O12	0.971990
O4	H5	0.976673
O4	H8	0.971941
O6	H9	0.984101
O6	H7	0.991130
O10	H11	0.958257
O12	H13	0.971762
O14	H16	0.970467
O14	H15	0.973984
O17	H19	0.959163
O17	H18	1.006581
O20	H21	0.994004
O20	H22	0.973438
O23	H25	0.973287
O23	H24	0.969055
O26	H27	0.979835
O26	H28	0.958345
O29	H31	0.996806
O29	H30	0.958323
O32	H33	0.973542
O32	H34	0.970832
O35	H36	0.958356
O35	H37	0.998445
O38	H39	0.975225
O38	H41	0.995559

Total SCF energy

	Value	Units
Total Energy	-1068.00078447	Eh
Nuclear Repulsion	1304.26748875	Eh
Electronic Energy	-2372.26827322	Eh
One Electron Energy	-4074.88046297	Eh
Two Electron Energy	1702.61218975	Eh
Potential Energy	-2129.42427054	Eh
Kinetic Energy	1061.42348607	Eh
Virial Ratio	2.00619668

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01946	-0.11120	-0.09174
y	0.85240	-0.13267	0.71973
z	-1.05148	0.08925	-0.96223
μ [Debye]			3.06318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00078447	Eh
Dispersion correction	-0.01898636	Eh
Final Single Point Energy	-1067.88092316	Eh
Nuclear Repulsion	1304.26748875	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF6_orca
O	1.933990	-3.262827	-0.260436
H	-1.019514	-3.220284	1.266497
H	2.703572	-1.608771	0.125457
O	-2.162395	2.216889	1.298777
H	-2.114362	1.265464	1.083371
O	-0.437333	-0.178435	-1.888702
H	-0.822586	-0.203210	-0.975652
H	-1.383506	2.364786	1.861294
H	-1.021986	0.425561	-2.400525
O	-1.793570	-3.077753	0.654574
H	-2.505505	-3.640149	0.964199
O	2.867418	-0.706252	0.447203
H	2.672215	-0.117057	-0.300091
O	1.158848	3.241013	-0.059654
H	1.505881	2.509309	-0.601232
H	0.297616	3.462537	-0.448628
O	-1.587494	3.478631	-0.890154
H	-1.868165	2.994974	-0.053517
H	-2.056654	4.315598	-0.880567
O	0.796593	-0.377646	2.063483
H	1.612655	-0.459938	1.501834
H	0.795376	0.532972	2.405167
O	0.383465	-3.255077	2.114158
H	0.538210	-2.351351	2.428635
H	1.045837	-3.385744	1.412934
O	-1.922629	1.784059	-3.013721
H	-1.871585	2.434476	-2.282744
H	-1.532963	2.215408	-3.774509
O	0.492980	2.394066	2.340059
H	0.858565	2.988012	2.998095
H	0.821050	2.715618	1.455447
O	-0.215078	-2.996165	-1.743770
H	-0.314799	-2.061980	-1.999877
H	-0.908971	-3.148814	-1.082461
O	1.882613	0.986766	-1.566794
H	2.333836	1.055634	-2.409976
H	1.010251	0.531546	-1.737248
O	-1.396842	-0.340485	0.588214
H	-1.786828	-1.231461	0.657622
H	1.158623	-3.169931	-0.881811
H	-0.569890	-0.375654	1.141107
H	2.451696	-4.006007	-0.574041

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	0.958480
O1	H40	0.997963
H2	O10	0.996959
H3	O12	0.972063
O4	H5	0.976686
O4	H8	0.972094
O6	H9	0.984171
O6	H7	0.991309
O10	H11	0.958649
O12	H13	0.971444
O14	H16	0.970615
O14	H15	0.974233
O17	H19	0.959540
O17	H18	1.006311
O20	H21	0.994072
O20	H22	0.972612
O23	H25	0.973409
O23	H24	0.969310
O26	H27	0.979783
O26	H28	0.957444
O29	H31	0.996777
O29	H30	0.958872
O32	H33	0.973774
O32	H34	0.970628
O35	H36	0.958802
O35	H37	0.998647
O38	H39	0.975061
O38	H41	0.995378

Total SCF energy

	Value	Units
Total Energy	-1068.00088720	Eh
Nuclear Repulsion	1304.45761521	Eh
Electronic Energy	-2372.45850240	Eh
One Electron Energy	-4075.25106865	Eh
Two Electron Energy	1702.79256625	Eh
Potential Energy	-2129.42512366	Eh
Kinetic Energy	1061.42423646	Eh
Virial Ratio	2.00619606

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.02242	-0.11003	-0.08761
y	0.84732	-0.13542	0.71190
z	-1.05518	0.08946	-0.96571
μ [Debye]			3.05765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.0008872	Eh
Dispersion correction	-0.01899503	Eh
Final Single Point Energy	-1067.8809306	Eh
Nuclear Repulsion	1304.45761521	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF6_orca
O	1.930902	-3.264428	-0.259864
H	-1.021264	-3.218171	1.266642
H	2.702926	-1.611214	0.123405
O	-2.161115	2.214531	1.299065
H	-2.112034	1.262971	1.084000
O	-0.433197	-0.177761	-1.887890
H	-0.820259	-0.202057	-0.975570
H	-1.382161	2.363523	1.861255
H	-1.017676	0.424968	-2.401527
O	-1.794346	-3.075380	0.653513
H	-2.508042	-3.634538	0.964862
O	2.868343	-0.709713	0.447110
H	2.674347	-0.117933	-0.298549
O	1.156549	3.243782	-0.061179
H	1.505263	2.511261	-0.600761
H	0.294975	3.462703	-0.450709
O	-1.590840	3.476777	-0.891008
H	-1.869108	2.993121	-0.053541
H	-2.062272	4.312374	-0.881472
O	0.799090	-0.378133	2.064333
H	1.614414	-0.458664	1.501721
H	0.796334	0.532487	2.406362
O	0.382264	-3.255867	2.112808
H	0.538267	-2.353336	2.429967
H	1.045426	-3.385949	1.412095
O	-1.923196	1.781066	-3.012770
H	-1.873184	2.432133	-2.282238
H	-1.534988	2.212753	-3.774381
O	0.493841	2.394586	2.338749
H	0.858654	2.988538	2.997073
H	0.820678	2.718165	1.454461
O	-0.216447	-2.994600	-1.744858
H	-0.315633	-2.060396	-2.001150
H	-0.911373	-3.147406	-1.084709
O	1.885414	0.989061	-1.563527
H	2.336710	1.059628	-2.406466
H	1.012367	0.535814	-1.735874
O	-1.393457	-0.340434	0.587882
H	-1.784554	-1.231088	0.658089
H	1.156311	-3.170970	-0.882006
H	-0.567269	-0.375700	1.141997
H	2.448104	-4.008199	-0.572958

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	0.958499
O1	H40	0.997891
H2	O10	0.996982
H3	O12	0.972035
O4	H5	0.976795
O4	H8	0.972124
O6	H9	0.984236
O6	H7	0.991330
O10	H11	0.958623
O12	H13	0.971517
O14	H16	0.970551
O14	H15	0.974339
O17	H19	0.959459
O17	H18	1.006334
O20	H21	0.993867
O20	H22	0.972739
O23	H25	0.973501
O23	H24	0.969272
O26	H27	0.979830
O26	H28	0.957659
O29	H31	0.996740
O29	H30	0.958779
O32	H33	0.973787
O32	H34	0.970602
O35	H36	0.958746
O35	H37	0.998673
O38	H39	0.975269
O38	H41	0.995426

Total SCF energy

	Value	Units
Total Energy	-1068.00093821	Eh
Nuclear Repulsion	1304.59385843	Eh
Electronic Energy	-2372.59479664	Eh
One Electron Energy	-4075.53146808	Eh
Two Electron Energy	1702.93667144	Eh
Potential Energy	-2129.42578586	Eh
Kinetic Energy	1061.42484766	Eh
Virial Ratio	2.00619553

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01444	-0.10747	-0.09303
y	0.85554	-0.14008	0.71546
z	-1.05270	0.08878	-0.96392
μ [Debye]			3.06039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00093821	Eh
Dispersion correction	-0.01899781	Eh
Final Single Point Energy	-1067.88093678	Eh
Nuclear Repulsion	1304.59385843	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF6_orca
O	1.927710	-3.266041	-0.260024
H	-1.022301	-3.217656	1.264988
H	2.702208	-1.613105	0.122393
O	-2.160549	2.212068	1.299601
H	-2.109821	1.260417	1.084543
O	-0.428997	-0.176411	-1.887730
H	-0.816476	-0.200622	-0.975570
H	-1.381316	2.362505	1.860923
H	-1.014249	0.424966	-2.401912
O	-1.796138	-3.072630	0.653371
H	-2.511148	-3.628541	0.966657
O	2.869778	-0.712298	0.446810
H	2.676139	-0.118895	-0.297853
O	1.153874	3.247206	-0.062320
H	1.504538	2.514927	-0.600881
H	0.292176	3.463673	-0.452573
O	-1.594884	3.474566	-0.891876
H	-1.870522	2.990897	-0.053331
H	-2.068218	4.308750	-0.882175
O	0.802025	-0.378461	2.065172
H	1.617862	-0.460582	1.503797
H	0.799652	0.532949	2.406583
O	0.380483	-3.257215	2.112284
H	0.537259	-2.355765	2.431256
H	1.043064	-3.386112	1.410608
O	-1.923662	1.777330	-3.012243
H	-1.875296	2.428434	-2.281394
H	-1.537143	2.210676	-3.774613
O	0.494603	2.396053	2.338052
H	0.859005	2.990558	2.995495
H	0.820319	2.719729	1.453417
O	-0.218136	-2.993427	-1.746891
H	-0.314590	-2.058616	-2.001917
H	-0.913405	-3.145013	-1.086736
O	1.888109	0.993035	-1.560865
H	2.339573	1.063945	-2.403326
H	1.017136	0.535667	-1.732832
O	-1.389498	-0.340274	0.586973
H	-1.782314	-1.230540	0.657611
H	1.153324	-3.171774	-0.882255
H	-0.565095	-0.375301	1.144121
H	2.443829	-4.010791	-0.572550

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	0.958490
O1	H40	0.997863
H2	O10	0.996961
H3	O12	0.971998
O4	H5	0.976966
O4	H8	0.972069
O6	H9	0.984153
O6	H7	0.991344
O10	H11	0.958345
O12	H13	0.971672
O14	H16	0.970401
O14	H15	0.974292
O17	H19	0.959167
O17	H18	1.006514
O20	H21	0.993718
O20	H22	0.973260
O23	H25	0.973641
O23	H24	0.968986
O26	H27	0.980008
O26	H28	0.958329
O29	H31	0.996713
O29	H30	0.958361
O32	H33	0.973762
O32	H34	0.970661
O35	H36	0.958430
O35	H37	0.998675
O38	H39	0.975637
O38	H41	0.995631

Total SCF energy

	Value	Units
Total Energy	-1068.00094074	Eh
Nuclear Repulsion	1304.59586920	Eh
Electronic Energy	-2372.59680995	Eh
One Electron Energy	-4075.53352958	Eh
Two Electron Energy	1702.93671963	Eh
Potential Energy	-2129.42534761	Eh
Kinetic Energy	1061.42440687	Eh
Virial Ratio	2.00619595

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01228	-0.10639	-0.09411
y	0.85548	-0.14254	0.71295
z	-1.04724	0.08737	-0.95987
μ [Debye]			3.04857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00094074	Eh
Dispersion correction	-0.01899798	Eh
Final Single Point Energy	-1067.88094181	Eh
Nuclear Repulsion	1304.5958692	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF6_orca
O	1.925947	-3.266566	-0.260266
H	-1.023605	-3.217447	1.264502
H	2.702131	-1.613990	0.122541
O	-2.160738	2.211101	1.300373
H	-2.108632	1.259630	1.084602
O	-0.426727	-0.175868	-1.887446
H	-0.813290	-0.200447	-0.974881
H	-1.381306	2.362333	1.861146
H	-1.013409	0.424831	-2.400852
O	-1.797534	-3.071302	0.653417
H	-2.513499	-3.625397	0.967568
O	2.871246	-0.713564	0.447127
H	2.678085	-0.119589	-0.297171
O	1.153077	3.248865	-0.063115
H	1.503923	2.516967	-0.601982
H	0.291145	3.464886	-0.453038
O	-1.596896	3.472622	-0.892087
H	-1.872025	2.988830	-0.053470
H	-2.071161	4.306244	-0.882546
O	0.803723	-0.378347	2.066273
H	1.619280	-0.461448	1.504616
H	0.801712	0.533542	2.406522
O	0.379277	-3.258657	2.112260
H	0.536747	-2.357612	2.431625
H	1.040931	-3.387215	1.409577
O	-1.924321	1.774935	-3.012157
H	-1.876414	2.426011	-2.281134
H	-1.537871	2.208746	-3.774337
O	0.495299	2.396874	2.337763
H	0.858781	2.992183	2.994934
H	0.819706	2.721310	1.452975
O	-0.219275	-2.992950	-1.748174
H	-0.314163	-2.057661	-2.002048
H	-0.914950	-3.144108	-1.088367
O	1.890486	0.993436	-1.559272
H	2.341999	1.065900	-2.401554
H	1.017629	0.540461	-1.732793
O	-1.387547	-0.339770	0.587420
H	-1.780133	-1.230289	0.656851
H	1.151731	-3.171857	-0.882585
H	-0.561878	-0.375533	1.142688
H	2.441509	-4.011819	-0.572488

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	0.958483
O1	H40	0.997828
H2	O10	0.996870
H3	O12	0.971969
O4	H5	0.977021
O4	H8	0.972035
O6	H9	0.984185
O6	H7	0.991368
O10	H11	0.958289
O12	H13	0.971647
O14	H16	0.970377
O14	H15	0.974241
O17	H19	0.959137
O17	H18	1.006493
O20	H21	0.993729
O20	H22	0.973301
O23	H25	0.973692
O23	H24	0.968851
O26	H27	0.980097
O26	H28	0.958360
O29	H31	0.996669
O29	H30	0.958324
O32	H33	0.973767
O32	H34	0.970648
O35	H36	0.958412
O35	H37	0.998587
O38	H39	0.975689
O38	H41	0.995656

Total SCF energy

	Value	Units
Total Energy	-1068.00091583	Eh
Nuclear Repulsion	1304.52166186	Eh
Electronic Energy	-2372.52257769	Eh
One Electron Energy	-4075.37876904	Eh
Two Electron Energy	1702.85619135	Eh
Potential Energy	-2129.42562369	Eh
Kinetic Energy	1061.42470786	Eh
Virial Ratio	2.00619564

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00910	-0.10579	-0.09668
y	0.86219	-0.14498	0.71721
z	-1.05155	0.08806	-0.96349
μ [Debye]			3.06289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00091583	Eh
Dispersion correction	-0.01899669	Eh
Final Single Point Energy	-1067.88094555	Eh
Nuclear Repulsion	1304.52166186	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF6_orca
O	1.925947	-3.266566	-0.260266
H	-1.023605	-3.217447	1.264502
H	2.702131	-1.613990	0.122541
O	-2.160738	2.211101	1.300373
H	-2.108632	1.259630	1.084602
O	-0.426727	-0.175868	-1.887446
H	-0.813290	-0.200447	-0.974881
H	-1.381306	2.362333	1.861146
H	-1.013409	0.424831	-2.400852
O	-1.797534	-3.071302	0.653417
H	-2.513499	-3.625397	0.967568
O	2.871246	-0.713564	0.447127
H	2.678085	-0.119589	-0.297171
O	1.153077	3.248865	-0.063115
H	1.503923	2.516967	-0.601982
H	0.291145	3.464886	-0.453038
O	-1.596896	3.472622	-0.892087
H	-1.872025	2.988830	-0.053470
H	-2.071161	4.306244	-0.882546
O	0.803723	-0.378347	2.066273
H	1.619280	-0.461448	1.504616
H	0.801712	0.533542	2.406522
O	0.379277	-3.258657	2.112260
H	0.536747	-2.357612	2.431625
H	1.040931	-3.387215	1.409577
O	-1.924321	1.774935	-3.012157
H	-1.876414	2.426011	-2.281134
H	-1.537871	2.208746	-3.774337
O	0.495299	2.396874	2.337763
H	0.858781	2.992183	2.994934
H	0.819706	2.721310	1.452975
O	-0.219275	-2.992950	-1.748174
H	-0.314163	-2.057661	-2.002048
H	-0.914950	-3.144108	-1.088367
O	1.890486	0.993436	-1.559272
H	2.341999	1.065900	-2.401554
H	1.017629	0.540461	-1.732793
O	-1.387547	-0.339770	0.587420
H	-1.780133	-1.230289	0.656851
H	1.151731	-3.171857	-0.882585
H	-0.561878	-0.375533	1.142688
H	2.441509	-4.011819	-0.572488

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	0.958483
O1	H40	0.997828
H2	O10	0.996870
H3	O12	0.971969
O4	H5	0.977021
O4	H8	0.972035
O6	H9	0.984185
O6	H7	0.991368
O10	H11	0.958289
O12	H13	0.971647
O14	H16	0.970377
O14	H15	0.974241
O17	H19	0.959137
O17	H18	1.006493
O20	H21	0.993729
O20	H22	0.973301
O23	H25	0.973692
O23	H24	0.968851
O26	H27	0.980097
O26	H28	0.958360
O29	H31	0.996669
O29	H30	0.958324
O32	H33	0.973767
O32	H34	0.970648
O35	H36	0.958412
O35	H37	0.998587
O38	H39	0.975689
O38	H41	0.995656

Total SCF energy

	Value	Units
Total Energy	-1068.00091283	Eh
Nuclear Repulsion	1304.52166186	Eh
Electronic Energy	-2372.52257469	Eh
One Electron Energy	-4075.37881318	Eh
Two Electron Energy	1702.85623849	Eh
Potential Energy	-2129.42544173	Eh
Kinetic Energy	1061.42452890	Eh
Virial Ratio	2.00619581

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00910	-0.10578	-0.09668
y	0.86219	-0.14505	0.71714
z	-1.05155	0.08809	-0.96346
μ [Debye]			3.06271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00091283	Eh
Dispersion correction	-0.01899669	Eh
Final Single Point Energy	-1067.88094255	Eh
Nuclear Repulsion	1304.52166186	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/gas CONF6_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496873
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 )

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