/15H2O/14H2O/water CONF2

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF2_orca
O	0.203631	-1.087313	-1.035718
H	1.660115	-1.880697	1.402745
H	1.922305	-1.113243	-1.669534
O	-2.233293	-2.281653	-1.408215
H	-2.335349	-3.159157	-1.789879
O	0.968338	0.811168	2.704884
H	1.105388	0.833708	3.657320
H	-2.299873	-2.399081	-0.430638
H	1.854288	0.994684	2.298422
O	0.721895	-1.702963	1.601362
H	0.738247	-0.832243	2.049678
O	2.880102	-0.950511	-1.762875
H	2.948569	0.016087	-1.666400
O	3.347288	1.123000	1.517701
H	3.516485	0.176885	1.355189
H	3.139717	1.475115	0.630806
O	-3.680180	0.185360	-1.474973
H	-3.276870	-0.684549	-1.630908
H	-3.516367	0.337720	-0.523265
O	3.417104	-1.611603	0.814528
H	3.294455	-1.432743	-0.148020
H	4.142682	-2.240444	0.876795
O	-3.039783	0.350635	1.229844
H	-3.736613	0.641770	1.826137
H	-2.303526	1.014125	1.326081
O	-2.111852	1.978699	-2.771557
H	-2.700302	1.329842	-2.317202
H	-2.482098	2.838044	-2.547597
O	-1.071717	2.107243	1.366881
H	-0.381626	1.714872	1.935942
H	-0.710993	1.996441	0.458897
O	-2.230838	-2.289784	1.304934
H	-1.275896	-2.251210	1.453867
H	-2.524137	-1.358226	1.380493
O	2.680187	1.816619	-1.112630
H	3.019371	2.577292	-1.594004
H	1.701045	1.862668	-1.184142
O	-0.022705	1.599675	-1.099220
H	0.001886	0.613613	-1.066922
H	-0.612641	-1.560690	-1.299248
H	-0.718593	1.809113	-1.766074
H	0.332788	-1.302086	-0.085470

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	0.982741
O1	H40	0.979711
H2	O10	0.975343
H3	O12	0.975997
O4	H5	0.962339
O4	H8	0.986853
O6	H9	0.991865
O6	H7	0.962510
O10	H11	0.979494
O12	H13	0.973810
O14	H15	0.974767
O14	H16	0.976552
O17	H19	0.977648
O17	H18	0.971451
O20	H22	0.962175
O20	H21	0.986677
O23	H25	0.995769
O23	H24	0.962235
O26	H28	0.962140
O26	H27	0.986776
O29	H31	0.983277
O29	H30	0.976735
O32	H33	0.967256
O32	H34	0.979558
O35	H36	0.961972
O35	H37	0.982829
O38	H39	0.986897
O38	H41	0.986316

Solvation input


CPCM Dielectric	-0.08295678Eh
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	-1068.05679256	Eh
Nuclear Repulsion	1300.49450130	Eh
Electronic Energy	-2368.55129385	Eh
One Electron Energy	-4066.50489767	Eh
Two Electron Energy	1697.95360381	Eh
Potential Energy	-2129.32273202	Eh
Kinetic Energy	1061.26593947	Eh
Virial Ratio	2.00639882

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.70426	0.11895	0.82321
y	-0.06620	-0.07344	-0.13964
z	0.98483	0.08722	1.07205
μ [Debye]			3.45391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05679256	Eh
Dispersion correction	-0.01901934	Eh
Final Single Point Energy	-1067.9360406	Eh
CPCM Dielectric	-0.08295678	Eh
Nuclear Repulsion	1300.4945013	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF2_orca
O	0.204419	-1.088656	-1.036326
H	1.660911	-1.880305	1.404345
H	1.922918	-1.114848	-1.670808
O	-2.234301	-2.280791	-1.408651
H	-2.335614	-3.157806	-1.791364
O	0.967592	0.809955	2.705020
H	1.105884	0.834153	3.657206
H	-2.298696	-2.399850	-0.431097
H	1.852362	0.995865	2.297116
O	0.722168	-1.704280	1.601630
H	0.736492	-0.833723	2.050424
O	2.880687	-0.951228	-1.763153
H	2.948153	0.015398	-1.666699
O	3.346282	1.123697	1.517771
H	3.518084	0.177560	1.357429
H	3.141226	1.473828	0.629534
O	-3.681218	0.186275	-1.475094
H	-3.277783	-0.683413	-1.632245
H	-3.519037	0.336516	-0.522769
O	3.417295	-1.612067	0.814820
H	3.295857	-1.431615	-0.147580
H	4.147326	-2.235598	0.877300
O	-3.040813	0.351464	1.229522
H	-3.735646	0.642603	1.828067
H	-2.302721	1.012895	1.325832
O	-2.112242	1.978701	-2.771610
H	-2.702721	1.331177	-2.318077
H	-2.478837	2.838999	-2.545212
O	-1.071712	2.107272	1.366418
H	-0.382323	1.715843	1.937190
H	-0.709004	1.995928	0.459411
O	-2.233256	-2.289289	1.304292
H	-1.278466	-2.253880	1.454868
H	-2.523499	-1.356769	1.379936
O	2.680358	1.816719	-1.113288
H	3.017877	2.576671	-1.596905
H	1.701016	1.862559	-1.181875
O	-0.023011	1.598614	-1.099390
H	0.002486	0.612578	-1.067533
H	-0.613078	-1.560817	-1.298240
H	-0.718827	1.808005	-1.766298
H	0.334088	-1.302099	-0.085916

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	0.982675
O1	H40	0.979712
H2	O10	0.975266
H3	O12	0.976023
O4	H5	0.962231
O4	H8	0.986881
O6	H9	0.991850
O6	H7	0.962480
O10	H11	0.979536
O12	H13	0.973766
O14	H15	0.974885
O14	H16	0.976527
O17	H19	0.977649
O17	H18	0.971501
O20	H22	0.962102
O20	H21	0.986673
O23	H25	0.995764
O23	H24	0.962191
O26	H28	0.962165
O26	H27	0.986734
O29	H31	0.983166
O29	H30	0.976860
O32	H33	0.967239
O32	H34	0.979570
O35	H36	0.961942
O35	H37	0.982810
O38	H39	0.986880
O38	H41	0.986291

Solvation input


CPCM Dielectric	-0.08292212Eh
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	-1068.05679039	Eh
Nuclear Repulsion	1300.35864177	Eh
Electronic Energy	-2368.41543216	Eh
One Electron Energy	-4066.23644856	Eh
Two Electron Energy	1697.82101641	Eh
Potential Energy	-2129.32310902	Eh
Kinetic Energy	1061.26631863	Eh
Virial Ratio	2.00639846

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.71910	0.11846	0.83756
y	-0.06069	-0.07260	-0.13330
z	0.99227	0.08760	1.07988
μ [Debye]			3.49015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05679039	Eh
Dispersion correction	-0.01901438	Eh
Final Single Point Energy	-1067.9360921	Eh
CPCM Dielectric	-0.08292212	Eh
Nuclear Repulsion	1300.35864177	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF2_orca
O	0.204761	-1.088804	-1.036022
H	1.661243	-1.880572	1.404031
H	1.923420	-1.114879	-1.670555
O	-2.233552	-2.280612	-1.409086
H	-2.335440	-3.157895	-1.790991
O	0.968069	0.810394	2.704956
H	1.104792	0.833728	3.657389
H	-2.301647	-2.398167	-0.431569
H	1.853899	0.994838	2.298769
O	0.722711	-1.704368	1.602142
H	0.737574	-0.833668	2.050575
O	2.881169	-0.951495	-1.763394
H	2.948939	0.015098	-1.666871
O	3.347155	1.124623	1.517788
H	3.518194	0.178536	1.356608
H	3.139466	1.475069	0.630292
O	-3.681988	0.186466	-1.474761
H	-3.278650	-0.683252	-1.631985
H	-3.518014	0.337519	-0.522857
O	3.418806	-1.610756	0.815038
H	3.295565	-1.432493	-0.147531
H	4.147294	-2.236043	0.877406
O	-3.040268	0.351153	1.230180
H	-3.736275	0.642111	1.827448
H	-2.303656	1.014281	1.325953
O	-2.112181	1.978931	-2.771120
H	-2.702277	1.330773	-2.317954
H	-2.479973	2.838844	-2.545284
O	-1.071389	2.107509	1.366601
H	-0.381737	1.715417	1.936560
H	-0.709972	1.995584	0.459153
O	-2.233388	-2.289914	1.303962
H	-1.278649	-2.252498	1.453954
H	-2.525649	-1.358008	1.380054
O	2.680369	1.816723	-1.113166
H	3.018097	2.576771	-1.596495
H	1.701192	1.861190	-1.184459
O	-0.022864	1.598444	-1.099176
H	0.002438	0.612423	-1.067026
H	-0.612325	-1.561180	-1.298782
H	-0.718881	1.807894	-1.765861
H	0.334306	-1.303465	-0.085908

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	0.982638
O1	H40	0.979700
H2	O10	0.975263
H3	O12	0.976011
O4	H5	0.962215
O4	H8	0.986912
O6	H9	0.991818
O6	H7	0.962479
O10	H11	0.979506
O12	H13	0.973762
O14	H15	0.974840
O14	H16	0.976523
O17	H19	0.977663
O17	H18	0.971499
O20	H22	0.962065
O20	H21	0.986664
O23	H25	0.995745
O23	H24	0.962191
O26	H28	0.962145
O26	H27	0.986753
O29	H31	0.983164
O29	H30	0.976836
O32	H33	0.967173
O32	H34	0.979620
O35	H36	0.961946
O35	H37	0.982775
O38	H39	0.986869
O38	H41	0.986295

Solvation input


CPCM Dielectric	-0.08295696Eh
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	-1068.05673528	Eh
Nuclear Repulsion	1300.28437578	Eh
Electronic Energy	-2368.34111106	Eh
One Electron Energy	-4066.08457874	Eh
Two Electron Energy	1697.74346768	Eh
Potential Energy	-2129.32238320	Eh
Kinetic Energy	1061.26564792	Eh
Virial Ratio	2.00639905

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.70622	0.11668	0.82290
y	-0.06545	-0.07332	-0.13877
z	0.98733	0.08683	1.07416
μ [Debye]			3.45745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05673528	Eh
Dispersion correction	-0.01901218	Eh
Final Single Point Energy	-1067.9360583	Eh
CPCM Dielectric	-0.08295696	Eh
Nuclear Repulsion	1300.28437578	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF2_orca
O	0.205042	-1.089762	-1.036059
H	1.661506	-1.881700	1.404503
H	1.924161	-1.115741	-1.670184
O	-2.234255	-2.279871	-1.409363
H	-2.335580	-3.156984	-1.791935
O	0.967762	0.810244	2.705266
H	1.105635	0.833949	3.657529
H	-2.300409	-2.398467	-0.431861
H	1.852976	0.995103	2.297955
O	0.723089	-1.704719	1.602412
H	0.738632	-0.834105	2.050897
O	2.881806	-0.952129	-1.763456
H	2.949272	0.014570	-1.667946
O	3.346783	1.125299	1.517751
H	3.517304	0.179212	1.356437
H	3.140477	1.476194	0.630092
O	-3.683058	0.187019	-1.474836
H	-3.279542	-0.682637	-1.631630
H	-3.519401	0.338434	-0.522934
O	3.419517	-1.610446	0.815394
H	3.297611	-1.430815	-0.147052
H	4.148716	-2.234948	0.877874
O	-3.040786	0.351444	1.229944
H	-3.736161	0.642265	1.828047
H	-2.303734	1.014020	1.325882
O	-2.112322	1.979180	-2.770829
H	-2.702076	1.331409	-2.316677
H	-2.479725	2.839294	-2.545151
O	-1.071461	2.107272	1.366617
H	-0.381746	1.715188	1.936415
H	-0.710216	1.995449	0.459028
O	-2.234910	-2.289869	1.303667
H	-1.280226	-2.253389	1.454097
H	-2.526317	-1.357661	1.379324
O	2.680281	1.815884	-1.114047
H	3.018076	2.576116	-1.597083
H	1.701052	1.861841	-1.183432
O	-0.022831	1.597601	-1.099094
H	0.002536	0.611606	-1.066936
H	-0.612205	-1.561833	-1.298931
H	-0.718834	1.807052	-1.765810
H	0.334279	-1.304273	-0.085892

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	0.982616
O1	H40	0.979717
H2	O10	0.975252
H3	O12	0.975988
O4	H5	0.962266
O4	H8	0.986890
O6	H9	0.991806
O6	H7	0.962484
O10	H11	0.979464
O12	H13	0.973746
O14	H15	0.974772
O14	H16	0.976539
O17	H19	0.977664
O17	H18	0.971448
O20	H22	0.962101
O20	H21	0.986626
O23	H25	0.995719
O23	H24	0.962211
O26	H28	0.962139
O26	H27	0.986748
O29	H31	0.983219
O29	H30	0.976784
O32	H33	0.967151
O32	H34	0.979619
O35	H36	0.961968
O35	H37	0.982759
O38	H39	0.986845
O38	H41	0.986306

Solvation input


CPCM Dielectric	-0.08297495Eh
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	-1068.05674207	Eh
Nuclear Repulsion	1300.19996870	Eh
Electronic Energy	-2368.25671077	Eh
One Electron Energy	-4065.91621159	Eh
Two Electron Energy	1697.65950082	Eh
Potential Energy	-2129.32278246	Eh
Kinetic Energy	1061.26604039	Eh
Virial Ratio	2.00639868

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.71312	0.11633	0.82945
y	-0.06255	-0.07309	-0.13564
z	0.98876	0.08722	1.07598
μ [Debye]			3.47039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05674207	Eh
Dispersion correction	-0.01900934	Eh
Final Single Point Energy	-1067.93609243	Eh
CPCM Dielectric	-0.08297495	Eh
Nuclear Repulsion	1300.1999687	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF2_orca
O	0.206479	-1.092338	-1.036107
H	1.663495	-1.882049	1.406466
H	1.926102	-1.117467	-1.671111
O	-2.234781	-2.278198	-1.410595
H	-2.335943	-3.155286	-1.793338
O	0.967223	0.809297	2.705597
H	1.105727	0.834031	3.657752
H	-2.302400	-2.396822	-0.433208
H	1.851762	0.995645	2.297633
O	0.724669	-1.706573	1.603300
H	0.738389	-0.835608	2.051118
O	2.883653	-0.953085	-1.763732
H	2.950351	0.013583	-1.667731
O	3.345954	1.127552	1.517690
H	3.518430	0.181720	1.357095
H	3.140322	1.477513	0.629538
O	-3.685521	0.188633	-1.474753
H	-3.281696	-0.680707	-1.632266
H	-3.522416	0.339087	-0.522634
O	3.422455	-1.608636	0.816192
H	3.298672	-1.431362	-0.146379
H	4.154635	-2.229692	0.878894
O	-3.041904	0.352078	1.229922
H	-3.735928	0.643129	1.829499
H	-2.303756	1.013397	1.325747
O	-2.112693	1.980004	-2.769746
H	-2.703655	1.332968	-2.316187
H	-2.477565	2.840694	-2.542103
O	-1.071417	2.106813	1.366269
H	-0.382278	1.715142	1.937025
H	-0.709146	1.994516	0.459125
O	-2.238427	-2.289716	1.302242
H	-1.283887	-2.255613	1.453813
H	-2.527821	-1.356929	1.378639
O	2.680371	1.815629	-1.114923
H	3.017018	2.574978	-1.600174
H	1.701125	1.859847	-1.184900
O	-0.022741	1.595307	-1.098964
H	0.003007	0.609354	-1.067181
H	-0.611632	-1.563250	-1.298413
H	-0.719026	1.804986	-1.765306
H	0.335583	-1.306177	-0.085821

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	0.982567
O1	H40	0.979729
H2	O10	0.975156
H3	O12	0.975963
O4	H5	0.962294
O4	H8	0.986879
O6	H9	0.991751
O6	H7	0.962494
O10	H11	0.979443
O12	H13	0.973710
O14	H15	0.974750
O14	H16	0.976510
O17	H19	0.977635
O17	H18	0.971410
O20	H22	0.962148
O20	H21	0.986555
O23	H25	0.995685
O23	H24	0.962223
O26	H28	0.962154
O26	H27	0.986715
O29	H31	0.983240
O29	H30	0.976771
O32	H33	0.967101
O32	H34	0.979631
O35	H36	0.961983
O35	H37	0.982738
O38	H39	0.986801
O38	H41	0.986301

Solvation input


CPCM Dielectric	-0.08298296Eh
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	-1068.05664066	Eh
Nuclear Repulsion	1299.96792945	Eh
Electronic Energy	-2368.02457011	Eh
One Electron Energy	-4065.45157803	Eh
Two Electron Energy	1697.42700791	Eh
Potential Energy	-2129.32182172	Eh
Kinetic Energy	1061.26518105	Eh
Virial Ratio	2.00639940

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.71652	0.11416	0.83068
y	-0.06152	-0.07278	-0.13430
z	0.99118	0.08705	1.07823
μ [Debye]			3.47645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05664066	Eh
Dispersion correction	-0.01900173	Eh
Final Single Point Energy	-1067.93607326	Eh
CPCM Dielectric	-0.08298296	Eh
Nuclear Repulsion	1299.96792945	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF2_orca
O	0.206836	-1.093186	-1.035894
H	1.663834	-1.882179	1.405999
H	1.926747	-1.118297	-1.670838
O	-2.235107	-2.277365	-1.411165
H	-2.336621	-3.154289	-1.794071
O	0.967498	0.809377	2.705300
H	1.104629	0.833829	3.657662
H	-2.302877	-2.396280	-0.433816
H	1.852645	0.995745	2.298741
O	0.725175	-1.707013	1.603576
H	0.739111	-0.836428	2.052119
O	2.884237	-0.953837	-1.763685
H	2.950759	0.012956	-1.668667
O	3.346162	1.128570	1.517205
H	3.518984	0.182559	1.357535
H	3.138950	1.477285	0.628950
O	-3.686503	0.189502	-1.474297
H	-3.283361	-0.680037	-1.632647
H	-3.522410	0.339338	-0.522278
O	3.423437	-1.608284	0.816583
H	3.302139	-1.428406	-0.145803
H	4.155615	-2.229249	0.879375
O	-3.041965	0.351991	1.230526
H	-3.736719	0.643146	1.829169
H	-2.304593	1.014250	1.325928
O	-2.112580	1.980348	-2.768696
H	-2.704493	1.333138	-2.316671
H	-2.477662	2.840963	-2.541129
O	-1.071302	2.106755	1.366043
H	-0.382378	1.714863	1.936978
H	-0.709235	1.993527	0.458991
O	-2.239158	-2.289862	1.301754
H	-1.284744	-2.254416	1.453362
H	-2.529925	-1.357502	1.378441
O	2.680655	1.814836	-1.116269
H	3.016708	2.574837	-1.600860
H	1.701280	1.859327	-1.184648
O	-0.022535	1.594462	-1.098831
H	0.003306	0.608497	-1.067044
H	-0.611442	-1.563923	-1.298000
H	-0.718724	1.804256	-1.765193
H	0.336449	-1.307370	-0.085761

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	0.982561
O1	H40	0.979730
H2	O10	0.975090
H3	O12	0.975938
O4	H5	0.962246
O4	H8	0.986886
O6	H9	0.991720
O6	H7	0.962495
O10	H11	0.979440
O12	H13	0.973726
O14	H15	0.974833
O14	H16	0.976492
O17	H19	0.977608
O17	H18	0.971440
O20	H22	0.962094
O20	H21	0.986537
O23	H25	0.995694
O23	H24	0.962199
O26	H28	0.962149
O26	H27	0.986696
O29	H31	0.983187
O29	H30	0.976812
O32	H33	0.967030
O32	H34	0.979654
O35	H36	0.961957
O35	H37	0.982767
O38	H39	0.986816
O38	H41	0.986271

Solvation input


CPCM Dielectric	-0.08297045Eh
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	-1068.05664935	Eh
Nuclear Repulsion	1299.90027496	Eh
Electronic Energy	-2367.95692431	Eh
One Electron Energy	-4065.31961129	Eh
Two Electron Energy	1697.36268698	Eh
Potential Energy	-2129.32260649	Eh
Kinetic Energy	1061.26595714	Eh
Virial Ratio	2.00639867

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.71272	0.11269	0.82541
y	-0.06030	-0.07243	-0.13273
z	0.99178	0.08681	1.07859
μ [Debye]			3.46867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05664935	Eh
Dispersion correction	-0.01899899	Eh
Final Single Point Energy	-1067.9361021	Eh
CPCM Dielectric	-0.08297045	Eh
Nuclear Repulsion	1299.90027496	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF2_orca
O	0.207284	-1.093925	-1.035626
H	1.664553	-1.882743	1.406444
H	1.927681	-1.118739	-1.670362
O	-2.235239	-2.276707	-1.411665
H	-2.336831	-3.153520	-1.794764
O	0.967283	0.809267	2.705477
H	1.105327	0.833913	3.657694
H	-2.303020	-2.395937	-0.434355
H	1.851911	0.996059	2.297984
O	0.725910	-1.707368	1.603839
H	0.739953	-0.836675	2.052114
O	2.885066	-0.953961	-1.763553
H	2.951284	0.012885	-1.668784
O	3.345868	1.129241	1.517252
H	3.518647	0.183329	1.357073
H	3.139699	1.478610	0.629001
O	-3.687608	0.189872	-1.474258
H	-3.284023	-0.679496	-1.632321
H	-3.523409	0.340198	-0.522330
O	3.424964	-1.607242	0.816969
H	3.301814	-1.429618	-0.145595
H	4.156993	-2.228326	0.879776
O	-3.042691	0.352274	1.230363
H	-3.736981	0.643071	1.829713
H	-2.304993	1.014160	1.325975
O	-2.112807	1.980378	-2.768180
H	-2.704671	1.333832	-2.315185
H	-2.477477	2.841308	-2.541155
O	-1.071502	2.106402	1.366026
H	-0.382397	1.714465	1.936710
H	-0.709808	1.993042	0.458840
O	-2.240292	-2.289594	1.301325
H	-1.285894	-2.254925	1.453050
H	-2.530273	-1.356967	1.377761
O	2.680590	1.814505	-1.116537
H	3.016785	2.574252	-1.601424
H	1.701225	1.858926	-1.185173
O	-0.022417	1.593772	-1.098732
H	0.003512	0.607802	-1.066690
H	-0.611048	-1.564331	-1.298194
H	-0.718748	1.803509	-1.764978
H	0.336632	-1.308518	-0.085555

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	0.982556
O1	H40	0.979740
H2	O10	0.975075
H3	O12	0.975921
O4	H5	0.962230
O4	H8	0.986886
O6	H9	0.991720
O6	H7	0.962487
O10	H11	0.979415
O12	H13	0.973734
O14	H15	0.974812
O14	H16	0.976501
O17	H19	0.977612
O17	H18	0.971424
O20	H22	0.962058
O20	H21	0.986532
O23	H25	0.995707
O23	H24	0.962196
O26	H28	0.962146
O26	H27	0.986676
O29	H31	0.983188
O29	H30	0.976811
O32	H33	0.967005
O32	H34	0.979655
O35	H36	0.961955
O35	H37	0.982772
O38	H39	0.986831
O38	H41	0.986281

Solvation input


CPCM Dielectric	-0.08299142Eh
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	-1068.05660652	Eh
Nuclear Repulsion	1299.83633614	Eh
Electronic Energy	-2367.89294266	Eh
One Electron Energy	-4065.18984063	Eh
Two Electron Energy	1697.29689797	Eh
Potential Energy	-2129.32235127	Eh
Kinetic Energy	1061.26574474	Eh
Virial Ratio	2.00639883

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.71385	0.11174	0.82560
y	-0.06181	-0.07265	-0.13446
z	0.99040	0.08685	1.07725
μ [Debye]			3.46670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05660652	Eh
Dispersion correction	-0.01899716	Eh
Final Single Point Energy	-1067.93607873	Eh
CPCM Dielectric	-0.08299142	Eh
Nuclear Repulsion	1299.83633614	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF2_orca
O	0.209534	-1.097735	-1.034967
H	1.667139	-1.884530	1.408697
H	1.931213	-1.121515	-1.669736
O	-2.235821	-2.273803	-1.413965
H	-2.337501	-3.150555	-1.797206
O	0.966922	0.808691	2.705648
H	1.105530	0.834279	3.657754
H	-2.306182	-2.393051	-0.436843
H	1.850972	0.996481	2.297476
O	0.728369	-1.709459	1.605188
H	0.741730	-0.838177	2.052209
O	2.888250	-0.955314	-1.763261
H	2.952915	0.011789	-1.669935
O	3.345283	1.132181	1.516694
H	3.518727	0.186390	1.356737
H	3.139186	1.481153	0.628279
O	-3.691662	0.192333	-1.473880
H	-3.288116	-0.676933	-1.632304
H	-3.527185	0.342397	-0.521960
O	3.429048	-1.605323	0.818372
H	3.306167	-1.427982	-0.144207
H	4.164788	-2.222027	0.881713
O	-3.044877	0.353051	1.230533
H	-3.737883	0.643902	1.831358
H	-2.306225	1.013922	1.325810
O	-2.113425	1.981686	-2.766072
H	-2.705742	1.335387	-2.313349
H	-2.476026	2.842862	-2.536647
O	-1.071767	2.105176	1.365523
H	-0.382986	1.713280	1.936603
H	-0.709826	1.991002	0.458514
O	-2.244943	-2.288999	1.298933
H	-1.290825	-2.256400	1.452192
H	-2.533318	-1.355899	1.376306
O	2.680624	1.813065	-1.118628
H	3.015902	2.572314	-1.604957
H	1.701191	1.856424	-1.187024
O	-0.021965	1.590168	-1.098454
H	0.004310	0.604209	-1.066828
H	-0.609671	-1.566511	-1.297771
H	-0.718918	1.800527	-1.763896
H	0.338039	-1.311819	-0.084699

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	0.982525
O1	H40	0.979752
H2	O10	0.974960
H3	O12	0.975853
O4	H5	0.962240
O4	H8	0.986883
O6	H9	0.991672
O6	H7	0.962483
O10	H11	0.979356
O12	H13	0.973745
O14	H15	0.974777
O14	H16	0.976493
O17	H19	0.977611
O17	H18	0.971376
O20	H22	0.962107
O20	H21	0.986462
O23	H25	0.995708
O23	H24	0.962207
O26	H28	0.962154
O26	H27	0.986661
O29	H31	0.983210
O29	H30	0.976798
O32	H33	0.966898
O32	H34	0.979705
O35	H36	0.961970
O35	H37	0.982775
O38	H39	0.986816
O38	H41	0.986310

Solvation input


CPCM Dielectric	-0.08303036Eh
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	-1068.05651631	Eh
Nuclear Repulsion	1299.54666186	Eh
Electronic Energy	-2367.60317817	Eh
One Electron Energy	-4064.60859674	Eh
Two Electron Energy	1697.00541857	Eh
Potential Energy	-2129.32144372	Eh
Kinetic Energy	1061.26492741	Eh
Virial Ratio	2.00639952

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.71606	0.10912	0.82518
y	-0.05870	-0.07180	-0.13049
z	0.99297	0.08707	1.08004
μ [Debye]			3.47069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05651631	Eh
Dispersion correction	-0.01898818	Eh
Final Single Point Energy	-1067.93608265	Eh
CPCM Dielectric	-0.08303036	Eh
Nuclear Repulsion	1299.54666186	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF2_orca
O	0.209534	-1.097735	-1.034967
H	1.667139	-1.884530	1.408697
H	1.931213	-1.121515	-1.669736
O	-2.235821	-2.273803	-1.413965
H	-2.337501	-3.150555	-1.797206
O	0.966922	0.808691	2.705648
H	1.105530	0.834279	3.657754
H	-2.306182	-2.393051	-0.436843
H	1.850972	0.996481	2.297476
O	0.728369	-1.709459	1.605188
H	0.741730	-0.838177	2.052209
O	2.888250	-0.955314	-1.763261
H	2.952915	0.011789	-1.669935
O	3.345283	1.132181	1.516694
H	3.518727	0.186390	1.356737
H	3.139186	1.481153	0.628279
O	-3.691662	0.192333	-1.473880
H	-3.288116	-0.676933	-1.632304
H	-3.527185	0.342397	-0.521960
O	3.429048	-1.605323	0.818372
H	3.306167	-1.427982	-0.144207
H	4.164788	-2.222027	0.881713
O	-3.044877	0.353051	1.230533
H	-3.737883	0.643902	1.831358
H	-2.306225	1.013922	1.325810
O	-2.113425	1.981686	-2.766072
H	-2.705742	1.335387	-2.313349
H	-2.476026	2.842862	-2.536647
O	-1.071767	2.105176	1.365523
H	-0.382986	1.713280	1.936603
H	-0.709826	1.991002	0.458514
O	-2.244943	-2.288999	1.298933
H	-1.290825	-2.256400	1.452192
H	-2.533318	-1.355899	1.376306
O	2.680624	1.813065	-1.118628
H	3.015902	2.572314	-1.604957
H	1.701191	1.856424	-1.187024
O	-0.021965	1.590168	-1.098454
H	0.004310	0.604209	-1.066828
H	-0.609671	-1.566511	-1.297771
H	-0.718918	1.800527	-1.763896
H	0.338039	-1.311819	-0.084699

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	0.982525
O1	H40	0.979752
H2	O10	0.974960
H3	O12	0.975853
O4	H5	0.962240
O4	H8	0.986883
O6	H9	0.991672
O6	H7	0.962483
O10	H11	0.979356
O12	H13	0.973745
O14	H15	0.974777
O14	H16	0.976493
O17	H19	0.977611
O17	H18	0.971376
O20	H22	0.962107
O20	H21	0.986462
O23	H25	0.995708
O23	H24	0.962207
O26	H28	0.962154
O26	H27	0.986661
O29	H31	0.983210
O29	H30	0.976798
O32	H33	0.966898
O32	H34	0.979705
O35	H36	0.961970
O35	H37	0.982775
O38	H39	0.986816
O38	H41	0.986310

Solvation input


CPCM Dielectric	-0.08302274Eh
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	-1068.05653957	Eh
Nuclear Repulsion	1299.54666186	Eh
Electronic Energy	-2367.60320143	Eh
One Electron Energy	-4064.60909795	Eh
Two Electron Energy	1697.00589652	Eh
Potential Energy	-2129.32210527	Eh
Kinetic Energy	1061.26556570	Eh
Virial Ratio	2.00639894

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.71606	0.10818	0.82423
y	-0.05870	-0.07186	-0.13056
z	0.99297	0.08705	1.08002
μ [Debye]			3.46921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05653957	Eh
Dispersion correction	-0.01898818	Eh
Final Single Point Energy	-1067.93610591	Eh
CPCM Dielectric	-0.08302274	Eh
Nuclear Repulsion	1299.54666186	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496911
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

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