/15H2O/14H2O/water CONF373

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF373_orca
O	-0.667096	-1.745748	1.174891
H	0.255332	-2.117470	-2.769633
H	1.432654	1.502308	-0.808325
O	-2.136663	2.086287	-0.514796
H	-1.792979	1.633674	0.303532
O	1.917515	2.930569	-0.105368
H	1.111254	3.462356	-0.283299
H	-3.004360	2.424200	-0.269999
H	1.811114	2.620008	0.813232
O	0.323645	-2.966177	-2.285757
H	0.501309	-3.633261	-2.955090
O	1.034781	0.633521	-1.083791
H	0.230294	0.567339	-0.558091
O	2.337658	-0.722965	2.803495
H	2.393707	-1.113003	1.922609
H	1.590321	-1.198519	3.224688
O	1.841617	-1.824667	-0.118259
H	1.720669	-0.917587	-0.460525
H	1.487916	-2.386153	-0.828534
O	0.139654	-2.099627	3.764039
H	0.460571	-3.001249	3.861096
H	-0.282368	-2.083151	2.881270
O	1.341286	1.745066	2.366778
H	1.740974	0.857630	2.539282
H	1.344764	2.201412	3.214733
O	-2.587810	-0.127584	-2.216170
H	-2.452977	0.630460	-1.617087
H	-1.763117	-0.180101	-2.729038
O	-1.210449	0.892549	1.641710
H	-1.040146	-0.057197	1.453981
H	-0.338245	1.252264	1.893638
O	-2.147293	-2.540132	-0.924388
H	-1.373401	-2.840563	-1.432622
H	-2.371563	-1.674162	-1.329139
O	-0.426070	4.250414	-0.650886
H	-0.350412	4.476786	-1.583125
H	-1.052285	3.496517	-0.629851
O	0.000864	-0.444608	-3.342903
H	0.452039	0.063993	-2.635700
H	0.224044	-1.770497	0.771027
H	0.373020	-0.135403	-4.173967
H	-1.276729	-2.074199	0.469444

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	0.988528
O1	H40	0.978698
H2	O10	0.979340
H3	O12	0.994472
O4	H8	0.962813
O4	H5	0.996312
O6	H9	0.975497
O6	H7	0.982097
O10	H11	0.961547
O12	H13	0.963296
O14	H15	0.965003
O14	H16	0.980851
O17	H18	0.977020
O17	H19	0.972040
O20	H22	0.978599
O20	H21	0.961941
O23	H24	0.988459
O23	H25	0.962960
O26	H27	0.975557
O26	H28	0.972579
O29	H30	0.982987
O29	H31	0.976526
O32	H34	0.981847
O32	H33	0.973380
O35	H37	0.980280
O35	H36	0.962309
O38	H41	0.961652
O38	H39	0.981005

Solvation input


CPCM Dielectric	-0.10240005Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.04855464	Eh
Nuclear Repulsion	1292.85406717	Eh
Electronic Energy	-2360.90262181	Eh
One Electron Energy	-4050.01849633	Eh
Two Electron Energy	1689.11587451	Eh
Potential Energy	-2129.32075005	Eh
Kinetic Energy	1061.27219541	Eh
Virial Ratio	2.00638513

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.42294	0.19284	0.61579
y	-0.10601	0.11204	0.00603
z	-2.27458	-0.19966	-2.47424
μ [Debye]			6.48088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04855464	Eh
Dispersion correction	-0.01907912	Eh
Final Single Point Energy	-1067.93351928	Eh
CPCM Dielectric	-0.10240005	Eh
Nuclear Repulsion	1292.85406717	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF373_orca
O	-0.667905	-1.744275	1.173575
H	0.260688	-2.120226	-2.769464
H	1.430315	1.501082	-0.806509
O	-2.138140	2.086636	-0.512423
H	-1.795427	1.638906	0.309303
O	1.918852	2.930561	-0.105148
H	1.110658	3.460483	-0.281837
H	-3.006863	2.425018	-0.271130
H	1.812432	2.620120	0.813467
O	0.323279	-2.969797	-2.285925
H	0.502410	-3.636549	-2.955690
O	1.032538	0.632494	-1.083177
H	0.226816	0.567840	-0.558141
O	2.340201	-0.721602	2.805718
H	2.397840	-1.111321	1.925207
H	1.589799	-1.196640	3.223033
O	1.843050	-1.825607	-0.118884
H	1.720711	-0.917991	-0.460129
H	1.489364	-2.386335	-0.829736
O	0.138701	-2.098584	3.762337
H	0.458990	-3.000711	3.858368
H	-0.283247	-2.081197	2.880178
O	1.341812	1.745943	2.367729
H	1.742969	0.858834	2.540902
H	1.348584	2.204192	3.213988
O	-2.588905	-0.124406	-2.216408
H	-2.450145	0.630953	-1.614825
H	-1.765264	-0.177182	-2.730491
O	-1.211381	0.889559	1.645630
H	-1.034891	-0.056431	1.447283
H	-0.340178	1.252656	1.900810
O	-2.148761	-2.537870	-0.927109
H	-1.376821	-2.840126	-1.437519
H	-2.369970	-1.672067	-1.332929
O	-0.426667	4.250136	-0.651593
H	-0.353241	4.474887	-1.584138
H	-1.053952	3.496876	-0.628483
O	0.000125	-0.447100	-3.342422
H	0.453592	0.059695	-2.634763
H	0.223583	-1.771994	0.771079
H	0.373298	-0.138956	-4.174015
H	-1.275911	-2.075948	0.467742

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	0.988877
O1	H40	0.978531
H2	O10	0.979540
H3	O12	0.994594
O4	H8	0.963018
O4	H5	0.996568
O6	H9	0.975475
O6	H7	0.982453
O10	H11	0.961889
O12	H13	0.963862
O14	H15	0.964626
O14	H16	0.981283
O17	H18	0.977334
O17	H19	0.972019
O20	H22	0.978032
O20	H21	0.962102
O23	H24	0.988877
O23	H25	0.962389
O26	H27	0.975563
O26	H28	0.972343
O29	H30	0.982541
O29	H31	0.977727
O32	H34	0.981447
O32	H33	0.973534
O35	H37	0.980521
O35	H36	0.962052
O38	H41	0.962163
O38	H39	0.981455

Solvation input


CPCM Dielectric	-0.10265720Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.04854467	Eh
Nuclear Repulsion	1292.60270562	Eh
Electronic Energy	-2360.65125029	Eh
One Electron Energy	-4049.51454841	Eh
Two Electron Energy	1688.86329812	Eh
Potential Energy	-2129.31311548	Eh
Kinetic Energy	1061.26457080	Eh
Virial Ratio	2.00639235

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.43494	0.19198	0.62693
y	-0.10347	0.11115	0.00768
z	-2.28254	-0.19785	-2.48039
μ [Debye]			6.50293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04854467	Eh
Dispersion correction	-0.0190726	Eh
Final Single Point Energy	-1067.93359702	Eh
CPCM Dielectric	-0.1026572	Eh
Nuclear Repulsion	1292.60270562	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF373_orca
O	-0.669533	-1.740859	1.168976
H	0.260532	-2.128544	-2.771896
H	1.426399	1.497911	-0.804656
O	-2.141485	2.089263	-0.507752
H	-1.799972	1.635331	0.311020
O	1.920303	2.929059	-0.104992
H	1.111339	3.458585	-0.281332
H	-3.011020	2.425761	-0.265996
H	1.812645	2.621285	0.814403
O	0.327950	-2.976645	-2.286283
H	0.505750	-3.643989	-2.956307
O	1.027808	0.629996	-1.082296
H	0.221612	0.567685	-0.556669
O	2.344284	-0.718167	2.809598
H	2.404428	-1.108134	1.929725
H	1.592092	-1.194893	3.222828
O	1.846478	-1.826916	-0.119785
H	1.721033	-0.919449	-0.461157
H	1.493413	-2.388216	-0.830405
O	0.136923	-2.095437	3.757767
H	0.455923	-2.998193	3.853683
H	-0.284875	-2.078003	2.876197
O	1.344509	1.748453	2.370424
H	1.746602	0.861506	2.544570
H	1.354631	2.208987	3.214821
O	-2.589431	-0.119166	-2.216634
H	-2.449834	0.636500	-1.615468
H	-1.766509	-0.170773	-2.731489
O	-1.210230	0.889927	1.651771
H	-1.037695	-0.057192	1.456607
H	-0.336679	1.251376	1.905027
O	-2.150411	-2.536086	-0.933639
H	-1.378853	-2.837278	-1.445539
H	-2.369255	-1.669927	-1.339458
O	-0.428252	4.249229	-0.651037
H	-0.357004	4.472421	-1.583950
H	-1.055939	3.496109	-0.626660
O	0.001431	-0.453709	-3.342048
H	0.452276	0.054525	-2.633130
H	0.221707	-1.769958	0.766706
H	0.376499	-0.145845	-4.173398
H	-1.276778	-2.071885	0.461693

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	0.978252
O1	H42	0.989229
H2	O10	0.979612
H3	O12	0.994603
O4	H8	0.963207
O4	H5	0.996530
O6	H9	0.975501
O6	H7	0.982810
O10	H11	0.962233
O12	H13	0.964426
O14	H15	0.964297
O14	H16	0.981743
O17	H18	0.977634
O17	H19	0.971953
O20	H22	0.977437
O20	H21	0.962252
O23	H24	0.989283
O23	H25	0.961873
O26	H28	0.972080
O26	H27	0.975663
O29	H30	0.982289
O29	H31	0.978711
O32	H34	0.981230
O32	H33	0.973684
O35	H36	0.961882
O35	H37	0.980701
O38	H41	0.962600
O38	H39	0.981900

Solvation input


CPCM Dielectric	-0.10266274Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.04839761	Eh
Nuclear Repulsion	1292.18035756	Eh
Electronic Energy	-2360.22875517	Eh
One Electron Energy	-4048.67404517	Eh
Two Electron Energy	1688.44529000	Eh
Potential Energy	-2129.30600604	Eh
Kinetic Energy	1061.25760843	Eh
Virial Ratio	2.00639881

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.42599	0.18900	0.61499
y	-0.11002	0.10957	-0.00045
z	-2.28764	-0.19301	-2.48064
μ [Debye]			6.49617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04839761	Eh
Dispersion correction	-0.01905984	Eh
Final Single Point Energy	-1067.93361092	Eh
CPCM Dielectric	-0.10266274	Eh
Nuclear Repulsion	1292.18035756	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF373_orca
O	-0.671159	-1.739618	1.165136
H	0.264671	-2.132852	-2.772292
H	1.424327	1.495910	-0.804759
O	-2.143494	2.088806	-0.503541
H	-1.801643	1.639317	0.317074
O	1.919918	2.927664	-0.105412
H	1.111222	3.457625	-0.280897
H	-3.013292	2.425809	-0.263559
H	1.812671	2.620350	0.814256
O	0.328674	-2.981510	-2.287262
H	0.507858	-3.648249	-2.957437
O	1.024872	0.628389	-1.081776
H	0.219352	0.566920	-0.555201
O	2.346338	-0.715732	2.812353
H	2.407976	-1.106003	1.932582
H	1.593331	-1.192449	3.223941
O	1.847952	-1.827917	-0.120814
H	1.721085	-0.920679	-0.462090
H	1.495455	-2.389624	-0.831360
O	0.136379	-2.093081	3.754698
H	0.454654	-2.996091	3.850179
H	-0.285860	-2.075211	2.873278
O	1.345457	1.749864	2.371951
H	1.748710	0.863461	2.545983
H	1.358281	2.211871	3.215715
O	-2.589940	-0.115183	-2.217908
H	-2.449681	0.639015	-1.614953
H	-1.766591	-0.167218	-2.731966
O	-1.209648	0.889896	1.656742
H	-1.036079	-0.056326	1.457088
H	-0.336383	1.251541	1.909757
O	-2.151992	-2.534794	-0.937907
H	-1.380175	-2.836537	-1.448984
H	-2.369421	-1.667932	-1.343464
O	-0.429878	4.247795	-0.650080
H	-0.359023	4.470197	-1.583321
H	-1.057850	3.494923	-0.625082
O	0.002599	-0.458147	-3.342030
H	0.452262	0.050279	-2.632579
H	0.220241	-1.769584	0.763460
H	0.378759	-0.150367	-4.172724
H	-1.278202	-2.069463	0.457276

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	0.978180
O1	H42	0.989123
H2	O10	0.979577
H3	O12	0.994432
O4	H8	0.963178
O4	H5	0.996148
O6	H9	0.975568
O6	H7	0.982671
O10	H11	0.962176
O12	H13	0.964325
O14	H15	0.964421
O14	H16	0.981674
O17	H18	0.977571
O17	H19	0.971928
O20	H22	0.977500
O20	H21	0.962207
O23	H24	0.989247
O23	H25	0.962056
O26	H28	0.972043
O26	H27	0.975726
O29	H30	0.982509
O29	H31	0.978466
O32	H34	0.981428
O32	H33	0.973627
O35	H36	0.961988
O35	H37	0.980709
O38	H41	0.962433
O38	H39	0.981842

Solvation input


CPCM Dielectric	-0.10275804Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.04832363	Eh
Nuclear Repulsion	1291.97950579	Eh
Electronic Energy	-2360.02782942	Eh
One Electron Energy	-4048.27303776	Eh
Two Electron Energy	1688.24520834	Eh
Potential Energy	-2129.30672264	Eh
Kinetic Energy	1061.25839901	Eh
Virial Ratio	2.00639799

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.43657	0.18844	0.62501
y	-0.10340	0.10919	0.00579
z	-2.28765	-0.19103	-2.47867
μ [Debye]			6.49751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04832363	Eh
Dispersion correction	-0.01905335	Eh
Final Single Point Energy	-1067.93363865	Eh
CPCM Dielectric	-0.10275804	Eh
Nuclear Repulsion	1291.97950579	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF373_orca
O	-0.674197	-1.736795	1.157795
H	0.266618	-2.140684	-2.774837
H	1.421057	1.493070	-0.804894
O	-2.147127	2.089630	-0.495057
H	-1.803586	1.639702	0.323669
O	1.918473	2.925143	-0.106131
H	1.109838	3.454319	-0.281229
H	-3.016689	2.425381	-0.253382
H	1.812640	2.616921	0.813479
O	0.332092	-2.988730	-2.289265
H	0.509997	-3.656091	-2.958781
O	1.021586	0.625570	-1.080452
H	0.216123	0.563966	-0.554692
O	2.349217	-0.712199	2.817135
H	2.412511	-1.100942	1.936454
H	1.594008	-1.186893	3.226085
O	1.849581	-1.829833	-0.122147
H	1.722317	-0.923142	-0.463749
H	1.498811	-2.392389	-0.832765
O	0.135172	-2.088137	3.749320
H	0.453483	-2.991008	3.844425
H	-0.286397	-2.069743	2.867188
O	1.348586	1.752817	2.374246
H	1.751505	0.866920	2.549736
H	1.361204	2.216515	3.217664
O	-2.589805	-0.107797	-2.219356
H	-2.448568	0.645084	-1.614970
H	-1.766988	-0.161398	-2.734158
O	-1.208451	0.891689	1.664184
H	-1.032934	-0.053340	1.458942
H	-0.336436	1.254129	1.916504
O	-2.153202	-2.531477	-0.944934
H	-1.382460	-2.836292	-1.455448
H	-2.371259	-1.664350	-1.350446
O	-0.431978	4.245639	-0.647545
H	-0.363098	4.465941	-1.581695
H	-1.061547	3.494337	-0.618849
O	0.004787	-0.464946	-3.342143
H	0.456784	0.040242	-2.632447
H	0.218156	-1.768101	0.758420
H	0.382825	-0.158248	-4.171795
H	-1.280059	-2.068620	0.450416

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	0.978148
O1	H42	0.988717
H2	O10	0.979413
H3	O12	0.994015
O4	H8	0.962950
O4	H5	0.995373
O6	H9	0.975645
O6	H7	0.982129
O10	H11	0.961911
O12	H13	0.963841
O14	H15	0.964742
O14	H16	0.981282
O17	H18	0.977229
O17	H19	0.971847
O20	H22	0.977863
O20	H21	0.962051
O23	H24	0.988916
O23	H25	0.962564
O26	H28	0.972071
O26	H27	0.975736
O29	H30	0.982858
O29	H31	0.977465
O32	H34	0.981783
O32	H33	0.973437
O35	H36	0.962244
O35	H37	0.980630
O38	H41	0.961925
O38	H39	0.981420

Solvation input


CPCM Dielectric	-0.10272469Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.04816034	Eh
Nuclear Repulsion	1291.74711887	Eh
Electronic Energy	-2359.79527921	Eh
One Electron Energy	-4047.81140009	Eh
Two Electron Energy	1688.01612088	Eh
Potential Energy	-2129.31358414	Eh
Kinetic Energy	1061.26542380	Eh
Virial Ratio	2.00639118

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.43981	0.18323	0.62304
y	-0.11309	0.10705	-0.00604
z	-2.29104	-0.18782	-2.47886
μ [Debye]			6.49675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04816034	Eh
Dispersion correction	-0.01904424	Eh
Final Single Point Energy	-1067.9336303	Eh
CPCM Dielectric	-0.10272469	Eh
Nuclear Repulsion	1291.74711887	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF373_orca
O	-0.675880	-1.734019	1.150635
H	0.271896	-2.148738	-2.776330
H	1.419733	1.488364	-0.804467
O	-2.151084	2.089178	-0.485862
H	-1.806252	1.641443	0.333193
O	1.915987	2.921835	-0.106598
H	1.107579	3.450996	-0.281732
H	-3.020742	2.424508	-0.244045
H	1.812251	2.615242	0.813804
O	0.333302	-2.997464	-2.291549
H	0.512796	-3.664767	-2.960641
O	1.018675	0.621934	-1.080334
H	0.213434	0.559840	-0.554517
O	2.351255	-0.707608	2.822013
H	2.420312	-1.095068	1.941294
H	1.594241	-1.183029	3.226515
O	1.851780	-1.833090	-0.124578
H	1.721729	-0.926432	-0.464920
H	1.501246	-2.396202	-0.834688
O	0.133457	-2.082289	3.743378
H	0.451398	-2.985318	3.838263
H	-0.287722	-2.063445	2.861098
O	1.351393	1.757145	2.377061
H	1.754765	0.871724	2.552998
H	1.367414	2.222786	3.219377
O	-2.588804	-0.100118	-2.222183
H	-2.446758	0.649046	-1.613327
H	-1.765531	-0.154948	-2.735846
O	-1.207741	0.892800	1.672600
H	-1.032929	-0.051236	1.462825
H	-0.335159	1.254995	1.921958
O	-2.155729	-2.527590	-0.952740
H	-1.385817	-2.836450	-1.461625
H	-2.370967	-1.659162	-1.356808
O	-0.435373	4.243458	-0.644291
H	-0.367495	4.462578	-1.578733
H	-1.064441	3.491863	-0.613628
O	0.008782	-0.474053	-3.343729
H	0.453795	0.035120	-2.632737
H	0.216798	-1.768010	0.752475
H	0.389959	-0.166843	-4.171726
H	-1.283053	-2.062674	0.442853

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	0.978039
O1	H42	0.988751
H2	O10	0.979346
H3	O12	0.993806
O4	H8	0.962926
O4	H5	0.995101
O6	H9	0.975654
O6	H7	0.981940
O10	H11	0.961871
O12	H13	0.963718
O14	H15	0.964655
O14	H16	0.981182
O17	H18	0.977126
O17	H19	0.971713
O20	H22	0.977837
O20	H21	0.962056
O23	H24	0.988753
O23	H25	0.962587
O26	H28	0.971923
O26	H27	0.975771
O29	H30	0.982735
O29	H31	0.977120
O32	H34	0.981716
O32	H33	0.973202
O35	H36	0.962186
O35	H37	0.980593
O38	H41	0.961901
O38	H39	0.981225

Solvation input


CPCM Dielectric	-0.10279854Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.04798274	Eh
Nuclear Repulsion	1291.44367215	Eh
Electronic Energy	-2359.49165489	Eh
One Electron Energy	-4047.19791121	Eh
Two Electron Energy	1687.70625632	Eh
Potential Energy	-2129.31437598	Eh
Kinetic Energy	1061.26639324	Eh
Virial Ratio	2.00639009

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.45151	0.17912	0.63062
y	-0.11158	0.10661	-0.00497
z	-2.28630	-0.18277	-2.46907
μ [Debye]			6.47735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04798274	Eh
Dispersion correction	-0.01903421	Eh
Final Single Point Energy	-1067.93363214	Eh
CPCM Dielectric	-0.10279854	Eh
Nuclear Repulsion	1291.44367215	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF373_orca
O	-0.675880	-1.734019	1.150635
H	0.271896	-2.148738	-2.776330
H	1.419733	1.488364	-0.804467
O	-2.151084	2.089178	-0.485862
H	-1.806252	1.641443	0.333193
O	1.915987	2.921835	-0.106598
H	1.107579	3.450996	-0.281732
H	-3.020742	2.424508	-0.244045
H	1.812251	2.615242	0.813804
O	0.333302	-2.997464	-2.291549
H	0.512796	-3.664767	-2.960641
O	1.018675	0.621934	-1.080334
H	0.213434	0.559840	-0.554517
O	2.351255	-0.707608	2.822013
H	2.420312	-1.095068	1.941294
H	1.594241	-1.183029	3.226515
O	1.851780	-1.833090	-0.124578
H	1.721729	-0.926432	-0.464920
H	1.501246	-2.396202	-0.834688
O	0.133457	-2.082289	3.743378
H	0.451398	-2.985318	3.838263
H	-0.287722	-2.063445	2.861098
O	1.351393	1.757145	2.377061
H	1.754765	0.871724	2.552998
H	1.367414	2.222786	3.219377
O	-2.588804	-0.100118	-2.222183
H	-2.446758	0.649046	-1.613327
H	-1.765531	-0.154948	-2.735846
O	-1.207741	0.892800	1.672600
H	-1.032929	-0.051236	1.462825
H	-0.335159	1.254995	1.921958
O	-2.155729	-2.527590	-0.952740
H	-1.385817	-2.836450	-1.461625
H	-2.370967	-1.659162	-1.356808
O	-0.435373	4.243458	-0.644291
H	-0.367495	4.462578	-1.578733
H	-1.064441	3.491863	-0.613628
O	0.008782	-0.474053	-3.343729
H	0.453795	0.035120	-2.632737
H	0.216798	-1.768010	0.752475
H	0.389959	-0.166843	-4.171726
H	-1.283053	-2.062674	0.442853

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	0.978039
O1	H42	0.988751
H2	O10	0.979346
H3	O12	0.993806
O4	H8	0.962926
O4	H5	0.995101
O6	H9	0.975654
O6	H7	0.981940
O10	H11	0.961871
O12	H13	0.963718
O14	H15	0.964655
O14	H16	0.981182
O17	H18	0.977126
O17	H19	0.971713
O20	H22	0.977837
O20	H21	0.962056
O23	H24	0.988753
O23	H25	0.962587
O26	H28	0.971923
O26	H27	0.975771
O29	H30	0.982735
O29	H31	0.977120
O32	H34	0.981716
O32	H33	0.973202
O35	H36	0.962186
O35	H37	0.980593
O38	H41	0.961901
O38	H39	0.981225

Solvation input


CPCM Dielectric	-0.10279794Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.04798298	Eh
Nuclear Repulsion	1291.44367215	Eh
Electronic Energy	-2359.49165513	Eh
One Electron Energy	-4047.19775285	Eh
Two Electron Energy	1687.70609772	Eh
Potential Energy	-2129.31415382	Eh
Kinetic Energy	1061.26617084	Eh
Virial Ratio	2.00639030

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.45151	0.17885	0.63036
y	-0.11158	0.10661	-0.00498
z	-2.28630	-0.18258	-2.46888
μ [Debye]			6.47672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04798298	Eh
Dispersion correction	-0.01903421	Eh
Final Single Point Energy	-1067.93363238	Eh
CPCM Dielectric	-0.10279794	Eh
Nuclear Repulsion	1291.44367215	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF373_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496955
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 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances