/15H2O/14H2O/water CONF91

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF91_orca
O	-1.883232	-0.113374	0.562202
H	-0.019341	-3.263660	-2.676901
H	2.588084	0.241235	1.018819
O	0.111111	1.361724	-0.410237
H	-0.631273	0.818430	-0.035211
O	0.384079	-0.217596	3.907556
H	0.129772	-0.925771	3.280480
H	0.274542	2.068883	0.243311
H	-0.293504	0.473756	3.759313
O	-0.054475	-2.470937	-2.132281
H	0.512533	-1.805583	-2.596870
O	2.455249	-0.061431	0.101143
H	1.635646	0.400528	-0.166744
O	-0.454245	-1.988782	1.993802
H	0.254759	-2.265293	1.348678
H	-0.917143	-2.793033	2.248809
O	1.407486	-2.570247	0.231409
H	1.848438	-1.690620	0.188492
H	0.896017	-2.623277	-0.600168
O	0.667552	2.949597	1.789528
H	1.376256	2.361862	2.135663
H	1.002696	3.848898	1.861864
O	-1.453232	1.757839	3.173125
H	-0.772536	2.295885	2.727196
H	-1.864659	1.263543	2.454959
O	-2.639210	0.631937	-3.641717
H	-2.518364	0.132948	-4.455969
H	-1.757991	1.020050	-3.460284
O	2.374945	1.017986	2.669138
H	3.084049	1.216290	3.288517
H	1.685721	0.515834	3.183225
O	-2.585910	-1.374303	-1.736296
H	-1.722867	-1.798104	-1.907275
H	-2.647250	-0.663036	-2.407142
O	-0.128426	1.539977	-3.030703
H	-0.065972	1.591620	-2.043492
H	0.181238	2.388113	-3.363350
O	1.526979	-0.627515	-3.270503
H	2.166250	-0.492364	-2.563809
H	-1.424668	-0.808377	1.077000
H	0.974906	0.183188	-3.256792
H	-2.205526	-0.566307	-0.252818

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	0.986549
O1	H40	0.978942
H2	O10	0.962421
H3	O12	0.975388
O4	H5	0.993452
O4	H8	0.976682
O6	H7	0.979494
O6	H9	0.979317
O10	H11	0.989968
O12	H13	0.978222
O14	H16	0.962353
O14	H15	0.997662
O17	H18	0.984898
O17	H19	0.977718
O20	H22	0.962443
O20	H21	0.983617
O23	H24	0.975548
O23	H25	0.964035
O26	H27	0.962601
O26	H28	0.979845
O29	H30	0.962176
O29	H31	0.995727
O32	H33	0.976568
O32	H34	0.979642
O35	H36	0.990532
O35	H37	0.962227
O38	H41	0.980924
O38	H39	0.962471

Solvation input


CPCM Dielectric	-0.09652824Eh
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	-1068.05239386	Eh
Nuclear Repulsion	1291.10408667	Eh
Electronic Energy	-2359.15648053	Eh
One Electron Energy	-4047.69386242	Eh
Two Electron Energy	1688.53738190	Eh
Potential Energy	-2129.34730502	Eh
Kinetic Energy	1061.29491116	Eh
Virial Ratio	2.00636721

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.92481	0.29131	2.21612
y	1.21183	0.40891	1.62073
z	-1.15101	-0.26056	-1.41157
μ [Debye]			7.84691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05239386	Eh
Dispersion correction	-0.01876004	Eh
Final Single Point Energy	-1067.93630247	Eh
CPCM Dielectric	-0.09652824	Eh
Nuclear Repulsion	1291.10408667	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF91_orca
O	-1.882380	-0.113578	0.564342
H	-0.020653	-3.265220	-2.675751
H	2.588913	0.240986	1.019313
O	0.112207	1.361229	-0.409943
H	-0.630876	0.818765	-0.035452
O	0.381584	-0.216346	3.910552
H	0.127339	-0.926049	3.285237
H	0.275833	2.068540	0.243360
H	-0.296903	0.473377	3.760985
O	-0.055663	-2.471684	-2.132088
H	0.510157	-1.806775	-2.598367
O	2.457673	-0.061483	0.101535
H	1.638548	0.401058	-0.167568
O	-0.450714	-1.988890	1.994271
H	0.254967	-2.265578	1.345905
H	-0.915665	-2.792498	2.247112
O	1.410876	-2.570749	0.230274
H	1.851375	-1.690868	0.187198
H	0.899234	-2.622704	-0.601203
O	0.668200	2.949548	1.789919
H	1.375890	2.362146	2.137999
H	1.003268	3.848599	1.862675
O	-1.455955	1.758176	3.168340
H	-0.774211	2.296147	2.723792
H	-1.866073	1.265030	2.448537
O	-2.641269	0.633806	-3.639811
H	-2.520056	0.134707	-4.453352
H	-1.759725	1.020808	-3.458426
O	2.375062	1.018391	2.671748
H	3.082366	1.217644	3.292794
H	1.686753	0.513335	3.183307
O	-2.586663	-1.372604	-1.733962
H	-1.724901	-1.798473	-1.906901
H	-2.647758	-0.663419	-2.407092
O	-0.128580	1.539723	-3.031169
H	-0.066170	1.591870	-2.043838
H	0.180896	2.387937	-3.364495
O	1.526452	-0.628730	-3.272780
H	2.167557	-0.494113	-2.567354
H	-1.422349	-0.810171	1.075640
H	0.975123	0.182516	-3.257557
H	-2.205178	-0.563896	-0.252045

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	0.986647
O1	H40	0.978926
H2	O10	0.962546
H3	O12	0.975207
O4	H5	0.993319
O4	H8	0.976661
O6	H7	0.979458
O6	H9	0.978996
O10	H11	0.989784
O12	H13	0.978431
O14	H16	0.962234
O14	H15	0.997457
O17	H18	0.984929
O17	H19	0.977666
O20	H22	0.962214
O20	H21	0.983375
O23	H24	0.975608
O23	H25	0.964109
O26	H27	0.962103
O26	H28	0.979689
O29	H30	0.962122
O29	H31	0.995260
O32	H33	0.976681
O32	H34	0.979684
O35	H36	0.990675
O35	H37	0.962470
O38	H41	0.980977
O38	H39	0.962685

Solvation input


CPCM Dielectric	-0.09655329Eh
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	-1068.05244385	Eh
Nuclear Repulsion	1290.87837413	Eh
Electronic Energy	-2358.93081797	Eh
One Electron Energy	-4047.24372695	Eh
Two Electron Energy	1688.31290897	Eh
Potential Energy	-2129.34784962	Eh
Kinetic Energy	1061.29540577	Eh
Virial Ratio	2.00636678

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.91946	0.29186	2.21132
y	1.20699	0.40776	1.61475
z	-1.16364	-0.26226	-1.42591
μ [Debye]			7.84694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05244385	Eh
Dispersion correction	-0.0187519	Eh
Final Single Point Energy	-1067.93641189	Eh
CPCM Dielectric	-0.09655329	Eh
Nuclear Repulsion	1290.87837413	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF91_orca
O	-1.879970	-0.113328	0.565653
H	-0.025980	-3.269643	-2.674011
H	2.593761	0.238939	1.020490
O	0.116776	1.360671	-0.409948
H	-0.625190	0.816814	-0.036508
O	0.369470	-0.215814	3.921552
H	0.120539	-0.924308	3.293164
H	0.279240	2.067924	0.243589
H	-0.307733	0.472645	3.765840
O	-0.059920	-2.474139	-2.132665
H	0.505501	-1.811870	-2.601912
O	2.465647	-0.061231	0.102051
H	1.645875	0.400845	-0.167284
O	-0.443117	-1.988453	1.990813
H	0.265553	-2.263242	1.345908
H	-0.907222	-2.793409	2.239826
O	1.421512	-2.572556	0.225467
H	1.861218	-1.692222	0.180904
H	0.907458	-2.621436	-0.604503
O	0.670928	2.948738	1.792499
H	1.377766	2.361161	2.140393
H	1.006405	3.847015	1.866370
O	-1.465804	1.759945	3.151860
H	-0.781370	2.296558	2.709544
H	-1.871590	1.267088	2.429023
O	-2.647895	0.639969	-3.632359
H	-2.527365	0.141583	-4.445146
H	-1.765276	1.024603	-3.453125
O	2.374025	1.015268	2.681875
H	3.080215	1.219569	3.302424
H	1.684729	0.518145	3.196911
O	-2.591245	-1.370832	-1.729491
H	-1.729693	-1.795856	-1.906704
H	-2.649939	-0.658716	-2.399836
O	-0.128872	1.538806	-3.033238
H	-0.065622	1.592104	-2.045786
H	0.180095	2.387113	-3.368337
O	1.525764	-0.632607	-3.280851
H	2.168505	-0.498206	-2.576282
H	-1.420030	-0.807990	1.079686
H	0.974389	0.178733	-3.263580
H	-2.202886	-0.567874	-0.248566

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	0.986833
O1	H40	0.978943
H2	O10	0.962826
H3	O12	0.974703
O4	H5	0.992850
O4	H8	0.976582
O6	H7	0.979184
O6	H9	0.978175
O10	H11	0.989188
O12	H13	0.978816
O14	H16	0.961954
O14	H15	0.996807
O17	H18	0.985046
O17	H19	0.977492
O20	H22	0.961719
O20	H21	0.982801
O23	H24	0.975729
O23	H25	0.964398
O26	H27	0.961009
O26	H28	0.979329
O29	H30	0.962042
O29	H31	0.993742
O32	H33	0.976894
O32	H34	0.979753
O35	H36	0.990910
O35	H37	0.963004
O38	H41	0.981114
O38	H39	0.963118

Solvation input


CPCM Dielectric	-0.09678760Eh
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	-1068.05221228	Eh
Nuclear Repulsion	1290.07059824	Eh
Electronic Energy	-2358.12281051	Eh
One Electron Energy	-4045.61407091	Eh
Two Electron Energy	1687.49126040	Eh
Potential Energy	-2129.34689962	Eh
Kinetic Energy	1061.29468735	Eh
Virial Ratio	2.00636725

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.92837	0.29599	2.22437
y	1.21291	0.40327	1.61618
z	-1.16859	-0.26688	-1.43547
μ [Debye]			7.88385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05221228	Eh
Dispersion correction	-0.01872605	Eh
Final Single Point Energy	-1067.9363977	Eh
CPCM Dielectric	-0.0967876	Eh
Nuclear Repulsion	1290.07059824	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF91_orca
O	-1.877823	-0.113252	0.567762
H	-0.028720	-3.270659	-2.674156
H	2.597482	0.238156	1.021100
O	0.119937	1.359585	-0.410427
H	-0.622750	0.817341	-0.036372
O	0.362549	-0.214538	3.926725
H	0.118354	-0.922952	3.296633
H	0.283189	2.067222	0.242385
H	-0.312936	0.474297	3.765405
O	-0.061935	-2.475010	-2.133180
H	0.503515	-1.813556	-2.603001
O	2.469679	-0.060378	0.102197
H	1.649464	0.400916	-0.166216
O	-0.438404	-1.988519	1.989954
H	0.270682	-2.263031	1.345727
H	-0.902925	-2.793785	2.237643
O	1.426910	-2.573031	0.222946
H	1.865852	-1.692296	0.179371
H	0.911831	-2.621360	-0.606344
O	0.671792	2.948467	1.792291
H	1.376680	2.360745	2.144022
H	1.007344	3.846860	1.867363
O	-1.472866	1.761506	3.142482
H	-0.784447	2.295847	2.703540
H	-1.873458	1.266114	2.418351
O	-2.651014	0.642704	-3.626968
H	-2.532560	0.145596	-4.441487
H	-1.767948	1.027452	-3.449809
O	2.372960	1.014896	2.687356
H	3.077927	1.218850	3.309475
H	1.683347	0.517009	3.200385
O	-2.593022	-1.369998	-1.725821
H	-1.731706	-1.795063	-1.903511
H	-2.652675	-0.658428	-2.396695
O	-0.128965	1.538221	-3.033941
H	-0.062836	1.591277	-2.046973
H	0.179738	2.386159	-3.369527
O	1.524725	-0.634422	-3.285249
H	2.167410	-0.501238	-2.580683
H	-1.416147	-0.809991	1.077427
H	0.973970	0.177107	-3.267000
H	-2.203489	-0.564324	-0.247443

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	0.986957
O1	H40	0.978953
H2	O10	0.962713
H3	O12	0.974597
O4	H8	0.976506
O4	H5	0.992738
O6	H7	0.979029
O6	H9	0.978160
O10	H11	0.988932
O12	H13	0.978565
O14	H16	0.962072
O14	H15	0.996588
O17	H18	0.985019
O17	H19	0.977427
O20	H22	0.961946
O20	H21	0.982852
O23	H24	0.975762
O23	H25	0.964496
O26	H28	0.979399
O26	H27	0.961555
O29	H30	0.962085
O29	H31	0.993306
O32	H33	0.976790
O32	H34	0.979777
O35	H36	0.990603
O35	H37	0.962764
O38	H41	0.980940
O38	H39	0.962910

Solvation input


CPCM Dielectric	-0.09691330Eh
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	-1068.05216170	Eh
Nuclear Repulsion	1289.75530520	Eh
Electronic Energy	-2357.80746690	Eh
One Electron Energy	-4044.97297359	Eh
Two Electron Energy	1687.16550669	Eh
Potential Energy	-2129.34358444	Eh
Kinetic Energy	1061.29142274	Eh
Virial Ratio	2.00637029

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.93536	0.29777	2.23313
y	1.20842	0.40080	1.60923
z	-1.17583	-0.26985	-1.44568
μ [Debye]			7.90269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.0521617	Eh
Dispersion correction	-0.01871649	Eh
Final Single Point Energy	-1067.93642462	Eh
CPCM Dielectric	-0.0969133	Eh
Nuclear Repulsion	1289.7553052	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF91_orca
O	-1.873432	-0.112752	0.568088
H	-0.031276	-3.271005	-2.673894
H	2.600864	0.236868	1.022674
O	0.125734	1.358447	-0.411846
H	-0.616261	0.815660	-0.037128
O	0.356585	-0.212624	3.928668
H	0.115270	-0.923114	3.300228
H	0.287245	2.066450	0.240947
H	-0.320119	0.474769	3.765534
O	-0.064058	-2.475337	-2.133411
H	0.500082	-1.813876	-2.604461
O	2.474549	-0.059402	0.102943
H	1.656402	0.403607	-0.167196
O	-0.432824	-1.989068	1.989857
H	0.272057	-2.263703	1.341307
H	-0.899192	-2.793943	2.236456
O	1.432259	-2.572498	0.220385
H	1.871122	-1.691927	0.177991
H	0.916215	-2.622347	-0.608076
O	0.671660	2.947834	1.792408
H	1.376496	2.359279	2.143679
H	1.007597	3.846601	1.868073
O	-1.477830	1.760263	3.133550
H	-0.790024	2.296262	2.696191
H	-1.879984	1.266633	2.409186
O	-2.654559	0.647022	-3.621806
H	-2.536827	0.147452	-4.436293
H	-1.770929	1.031041	-3.444268
O	2.371952	1.014856	2.692784
H	3.074775	1.219479	3.317291
H	1.681158	0.516787	3.203741
O	-2.594869	-1.368396	-1.723056
H	-1.734959	-1.795588	-1.901004
H	-2.655464	-0.655341	-2.392287
O	-0.128253	1.537460	-3.034397
H	-0.061647	1.590250	-2.048053
H	0.180574	2.384954	-3.369334
O	1.522320	-0.636728	-3.289346
H	2.166428	-0.505235	-2.586402
H	-1.412221	-0.807883	1.080532
H	0.973322	0.175480	-3.269574
H	-2.201205	-0.566197	-0.244902

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	0.986915
O1	H40	0.979041
H2	O10	0.962437
H3	O12	0.974493
O4	H8	0.976470
O4	H5	0.992768
O6	H7	0.978757
O6	H9	0.978289
O10	H11	0.988773
O12	H13	0.978119
O14	H16	0.962359
O14	H15	0.996443
O17	H18	0.984786
O17	H19	0.977310
O20	H22	0.962476
O20	H21	0.983149
O23	H24	0.975528
O23	H25	0.964418
O26	H28	0.979690
O26	H27	0.962715
O29	H30	0.962206
O29	H31	0.993150
O32	H33	0.976526
O32	H34	0.979790
O35	H36	0.989999
O35	H37	0.962187
O38	H41	0.980547
O38	H39	0.962443

Solvation input


CPCM Dielectric	-0.09674596Eh
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	-1068.05218785	Eh
Nuclear Repulsion	1289.63268430	Eh
Electronic Energy	-2357.68487216	Eh
One Electron Energy	-4044.73994685	Eh
Two Electron Energy	1687.05507469	Eh
Potential Energy	-2129.34516396	Eh
Kinetic Energy	1061.29297610	Eh
Virial Ratio	2.00636885

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.92361	0.29680	2.22042
y	1.20131	0.39914	1.60045
z	-1.17254	-0.27335	-1.44588
μ [Debye]			7.86820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05218785	Eh
Dispersion correction	-0.01870982	Eh
Final Single Point Energy	-1067.93649573	Eh
CPCM Dielectric	-0.09674596	Eh
Nuclear Repulsion	1289.6326843	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF91_orca
O	-1.870150	-0.112488	0.569673
H	-0.033843	-3.271873	-2.672574
H	2.603755	0.236790	1.023969
O	0.130167	1.356953	-0.412422
H	-0.613577	0.816225	-0.038142
O	0.351137	-0.211068	3.928946
H	0.112013	-0.922285	3.300596
H	0.291377	2.065252	0.240150
H	-0.325366	0.476093	3.764028
O	-0.065640	-2.475154	-2.133556
H	0.498667	-1.815002	-2.606272
O	2.478803	-0.058628	0.103989
H	1.659300	0.401931	-0.166357
O	-0.430074	-1.990030	1.989044
H	0.279111	-2.262874	1.344529
H	-0.895535	-2.795976	2.233785
O	1.435179	-2.571831	0.218342
H	1.875077	-1.691925	0.175719
H	0.916245	-2.621555	-0.608168
O	0.671995	2.946746	1.791777
H	1.375696	2.358488	2.145981
H	1.007656	3.845577	1.867541
O	-1.482785	1.760552	3.127391
H	-0.792407	2.295532	2.692971
H	-1.880909	1.264239	2.402604
O	-2.656876	0.649586	-3.617292
H	-2.541581	0.150719	-4.432434
H	-1.772441	1.032191	-3.440733
O	2.370085	1.013844	2.696303
H	3.072349	1.220541	3.320780
H	1.678220	0.518952	3.208902
O	-2.595588	-1.366588	-1.720542
H	-1.736815	-1.795457	-1.899352
H	-2.658016	-0.654527	-2.390578
O	-0.128041	1.536977	-3.034443
H	-0.059677	1.589895	-2.048303
H	0.180974	2.384217	-3.369915
O	1.520626	-0.638514	-3.291954
H	2.165319	-0.506625	-2.589627
H	-1.407629	-0.809502	1.078270
H	0.971210	0.173330	-3.272016
H	-2.199259	-0.562236	-0.244818

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	0.986905
O1	H40	0.978992
H2	O10	0.962451
H3	O12	0.974294
O4	H8	0.976487
O4	H5	0.992788
O6	H7	0.978690
O6	H9	0.978287
O10	H11	0.988789
O12	H13	0.978155
O14	H16	0.962341
O14	H15	0.996387
O17	H18	0.984663
O17	H19	0.977182
O20	H22	0.962448
O20	H21	0.983211
O23	H24	0.975472
O23	H25	0.964441
O26	H28	0.979686
O26	H27	0.962610
O29	H30	0.962221
O29	H31	0.993153
O32	H33	0.976418
O32	H34	0.979733
O35	H36	0.989922
O35	H37	0.962210
O38	H41	0.980483
O38	H39	0.962438

Solvation input


CPCM Dielectric	-0.09673329Eh
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	-1068.05214702	Eh
Nuclear Repulsion	1289.66796457	Eh
Electronic Energy	-2357.72011159	Eh
One Electron Energy	-4044.81253180	Eh
Two Electron Energy	1687.09242021	Eh
Potential Energy	-2129.34524192	Eh
Kinetic Energy	1061.29309490	Eh
Virial Ratio	2.00636870

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.92461	0.29672	2.22133
y	1.19812	0.39703	1.59514
z	-1.17361	-0.27634	-1.44994
μ [Debye]			7.86773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05214702	Eh
Dispersion correction	-0.01870996	Eh
Final Single Point Energy	-1067.93643647	Eh
CPCM Dielectric	-0.09673329	Eh
Nuclear Repulsion	1289.66796457	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF91_orca
O	-1.866371	-0.112502	0.569801
H	-0.036607	-3.272640	-2.672301
H	2.607147	0.236782	1.025936
O	0.134016	1.356106	-0.413185
H	-0.608024	0.813620	-0.038363
O	0.345752	-0.209489	3.930347
H	0.112624	-0.920369	3.299061
H	0.294150	2.064539	0.239619
H	-0.328614	0.478112	3.758798
O	-0.067087	-2.475937	-2.132911
H	0.496661	-1.815823	-2.606619
O	2.482857	-0.058319	0.105959
H	1.663605	0.402985	-0.165030
O	-0.427089	-1.991164	1.989074
H	0.280693	-2.264076	1.343172
H	-0.893271	-2.796564	2.233380
O	1.437277	-2.571288	0.217038
H	1.876508	-1.690958	0.176648
H	0.920339	-2.620212	-0.610585
O	0.672450	2.946326	1.790838
H	1.374523	2.358302	2.148235
H	1.007990	3.844719	1.867383
O	-1.487669	1.761328	3.122130
H	-0.794039	2.294340	2.690391
H	-1.880672	1.262022	2.396446
O	-2.658952	0.651266	-3.613068
H	-2.546605	0.153976	-4.428581
H	-1.773918	1.033369	-3.439566
O	2.367314	1.014420	2.700062
H	3.068015	1.220688	3.326293
H	1.674876	0.517706	3.210234
O	-2.596634	-1.366270	-1.719171
H	-1.737059	-1.793075	-1.899028
H	-2.659119	-0.651422	-2.386124
O	-0.129132	1.536755	-3.035113
H	-0.056913	1.589462	-2.048909
H	0.180116	2.383903	-3.371772
O	1.518090	-0.640224	-3.294477
H	2.163709	-0.509815	-2.592271
H	-1.404407	-0.809328	1.079048
H	0.969724	0.172577	-3.273655
H	-2.197495	-0.563338	-0.243328

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	0.986952
O1	H40	0.978933
H2	O10	0.962604
H3	O12	0.974110
O4	H8	0.976562
O4	H5	0.992676
O6	H7	0.978888
O6	H9	0.978261
O10	H11	0.988919
O12	H13	0.978473
O14	H16	0.962123
O14	H15	0.996306
O17	H18	0.984650
O17	H19	0.977025
O20	H22	0.962058
O20	H21	0.983062
O23	H24	0.975512
O23	H25	0.964560
O26	H28	0.979485
O26	H27	0.961759
O29	H30	0.962130
O29	H31	0.993212
O32	H33	0.976412
O32	H34	0.979662
O35	H36	0.990248
O35	H37	0.962618
O38	H41	0.980706
O38	H39	0.962769

Solvation input


CPCM Dielectric	-0.09691566Eh
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	-1068.05216393	Eh
Nuclear Repulsion	1289.66328652	Eh
Electronic Energy	-2357.71545044	Eh
One Electron Energy	-4044.78188925	Eh
Two Electron Energy	1687.06643881	Eh
Potential Energy	-2129.34528539	Eh
Kinetic Energy	1061.29312146	Eh
Virial Ratio	2.00636869

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.93465	0.29611	2.23076
y	1.19649	0.39517	1.59166
z	-1.17873	-0.28016	-1.45889
μ [Debye]			7.89105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05216393	Eh
Dispersion correction	-0.01871284	Eh
Final Single Point Energy	-1067.93644022	Eh
CPCM Dielectric	-0.09691566	Eh
Nuclear Repulsion	1289.66328652	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF91_orca
O	-1.866371	-0.112502	0.569801
H	-0.036607	-3.272640	-2.672301
H	2.607147	0.236782	1.025936
O	0.134016	1.356106	-0.413185
H	-0.608024	0.813620	-0.038363
O	0.345752	-0.209489	3.930347
H	0.112624	-0.920369	3.299061
H	0.294150	2.064539	0.239619
H	-0.328614	0.478112	3.758798
O	-0.067087	-2.475937	-2.132911
H	0.496661	-1.815823	-2.606619
O	2.482857	-0.058319	0.105959
H	1.663605	0.402985	-0.165030
O	-0.427089	-1.991164	1.989074
H	0.280693	-2.264076	1.343172
H	-0.893271	-2.796564	2.233380
O	1.437277	-2.571288	0.217038
H	1.876508	-1.690958	0.176648
H	0.920339	-2.620212	-0.610585
O	0.672450	2.946326	1.790838
H	1.374523	2.358302	2.148235
H	1.007990	3.844719	1.867383
O	-1.487669	1.761328	3.122130
H	-0.794039	2.294340	2.690391
H	-1.880672	1.262022	2.396446
O	-2.658952	0.651266	-3.613068
H	-2.546605	0.153976	-4.428581
H	-1.773918	1.033369	-3.439566
O	2.367314	1.014420	2.700062
H	3.068015	1.220688	3.326293
H	1.674876	0.517706	3.210234
O	-2.596634	-1.366270	-1.719171
H	-1.737059	-1.793075	-1.899028
H	-2.659119	-0.651422	-2.386124
O	-0.129132	1.536755	-3.035113
H	-0.056913	1.589462	-2.048909
H	0.180116	2.383903	-3.371772
O	1.518090	-0.640224	-3.294477
H	2.163709	-0.509815	-2.592271
H	-1.404407	-0.809328	1.079048
H	0.969724	0.172577	-3.273655
H	-2.197495	-0.563338	-0.243328

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	0.986952
O1	H40	0.978933
H2	O10	0.962604
H3	O12	0.974110
O4	H8	0.976562
O4	H5	0.992676
O6	H7	0.978888
O6	H9	0.978261
O10	H11	0.988919
O12	H13	0.978473
O14	H16	0.962123
O14	H15	0.996306
O17	H18	0.984650
O17	H19	0.977025
O20	H22	0.962058
O20	H21	0.983062
O23	H24	0.975512
O23	H25	0.964560
O26	H28	0.979485
O26	H27	0.961759
O29	H30	0.962130
O29	H31	0.993212
O32	H33	0.976412
O32	H34	0.979662
O35	H36	0.990248
O35	H37	0.962618
O38	H41	0.980706
O38	H39	0.962769

Solvation input


CPCM Dielectric	-0.09689730Eh
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	-1068.05219436	Eh
Nuclear Repulsion	1289.66328652	Eh
Electronic Energy	-2357.71548087	Eh
One Electron Energy	-4044.78232534	Eh
Two Electron Energy	1687.06684447	Eh
Potential Energy	-2129.34571521	Eh
Kinetic Energy	1061.29352085	Eh
Virial Ratio	2.00636834

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.93465	0.29601	2.23066
y	1.19649	0.39499	1.59148
z	-1.17873	-0.28056	-1.45929
μ [Debye]			7.89112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05219436	Eh
Dispersion correction	-0.01871284	Eh
Final Single Point Energy	-1067.93647065	Eh
CPCM Dielectric	-0.0968973	Eh
Nuclear Repulsion	1289.66328652	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF91_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496993
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H28O14
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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