/15H2O/14H2O/water CONF64

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF64_orca
O	0.426366	-1.507646	-1.116088
H	2.244707	-1.923466	1.193347
H	2.188259	-1.008954	-1.870883
O	-2.290858	-2.001540	-1.099238
H	-2.651317	-2.870503	-1.304472
O	1.074616	0.464324	2.803446
H	1.264180	0.406071	3.744753
H	-2.325246	-1.923811	-0.112350
H	1.899768	0.810905	2.380845
O	1.302191	-2.016210	1.427556
H	1.117705	-1.211757	1.946113
O	3.080927	-0.636441	-1.932693
H	2.951298	0.308971	-1.725855
O	3.341762	1.241531	1.579405
H	3.667089	0.357074	1.332443
H	3.057205	1.620897	0.725862
O	-3.830775	0.278883	-1.611370
H	-3.339896	-0.554367	-1.476978
H	-3.916540	0.663238	-0.715605
O	3.876189	-1.344253	0.570182
H	3.665414	-1.136940	-0.370141
H	4.679391	-1.873123	0.553527
O	-3.995189	1.454945	0.925064
H	-4.041366	2.387529	0.685138
H	-3.082409	1.330815	1.240825
O	-1.899950	1.789097	-2.704783
H	-2.642943	1.247073	-2.339547
H	-1.639255	1.333873	-3.512062
O	-1.305096	0.932301	1.504896
H	-0.542571	0.874752	2.113278
H	-0.892338	1.043569	0.615964
O	-2.255170	-1.616453	1.542949
H	-1.886643	-0.702292	1.549440
H	-3.171642	-1.505057	1.820718
O	2.489052	1.931670	-0.979915
H	2.609776	2.759911	-1.454200
H	1.516180	1.758505	-0.967914
O	-0.058806	1.146223	-0.871543
H	0.115540	0.183612	-1.005383
H	-0.500888	-1.801958	-1.217028
H	-0.698369	1.406564	-1.580434
H	0.673259	-1.720537	-0.187228

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	0.984408
O1	H40	0.978064
H2	O10	0.975598
H3	O12	0.969248
O4	H5	0.962885
O4	H8	0.990541
O6	H9	0.989740
O6	H7	0.961970
O10	H11	0.974721
O12	H13	0.976417
O14	H15	0.974214
O14	H16	0.976436
O17	H19	0.978509
O17	H18	0.976386
O20	H22	0.961829
O20	H21	0.985704
O23	H25	0.973797
O23	H24	0.964059
O26	H28	0.962751
O26	H27	0.989558
O29	H30	0.977182
O29	H31	0.986382
O32	H33	0.985670
O32	H34	0.964098
O35	H36	0.962031
O35	H37	0.988236
O38	H39	0.987385
O38	H41	0.989618

Solvation input


CPCM Dielectric	-0.09153635Eh
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	-1068.05099343	Eh
Nuclear Repulsion	1291.98199980	Eh
Electronic Energy	-2360.03299323	Eh
One Electron Energy	-4049.53339398	Eh
Two Electron Energy	1689.50040075	Eh
Potential Energy	-2129.33207996	Eh
Kinetic Energy	1061.28108653	Eh
Virial Ratio	2.00637900

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33946	0.07215	0.41160
y	0.02308	0.05224	0.07533
z	-0.01129	0.08641	0.07512
μ [Debye]			1.08059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05099343	Eh
Dispersion correction	-0.01897344	Eh
Final Single Point Energy	-1067.93383815	Eh
CPCM Dielectric	-0.09153635	Eh
Nuclear Repulsion	1291.9819998	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF64_orca
O	0.426113	-1.509210	-1.116799
H	2.244076	-1.923077	1.193096
H	2.189420	-1.010063	-1.872086
O	-2.292179	-2.001374	-1.098920
H	-2.652345	-2.869848	-1.305585
O	1.074760	0.463720	2.803540
H	1.263598	0.406093	3.745060
H	-2.317131	-1.929782	-0.110938
H	1.899505	0.812128	2.381754
O	1.301862	-2.016880	1.427418
H	1.116786	-1.212712	1.946070
O	3.081682	-0.636089	-1.932781
H	2.950392	0.308733	-1.724618
O	3.341453	1.242388	1.580021
H	3.666664	0.357593	1.333862
H	3.056234	1.620733	0.726268
O	-3.830900	0.279695	-1.611318
H	-3.341601	-0.554121	-1.475815
H	-3.916080	0.665526	-0.716126
O	3.875492	-1.343593	0.570316
H	3.666852	-1.136343	-0.370563
H	4.678559	-1.873027	0.555388
O	-3.994075	1.455807	0.924933
H	-4.040745	2.387387	0.688195
H	-3.081302	1.332267	1.240131
O	-1.899676	1.789507	-2.705893
H	-2.643394	1.250353	-2.337670
H	-1.641316	1.331199	-3.511655
O	-1.304447	0.930002	1.504664
H	-0.541548	0.876844	2.113098
H	-0.892183	1.044315	0.615797
O	-2.256319	-1.617718	1.544187
H	-1.886521	-0.704093	1.548107
H	-3.172235	-1.504605	1.818230
O	2.488976	1.932534	-0.979154
H	2.610053	2.759693	-1.455200
H	1.516573	1.757448	-0.971089
O	-0.058601	1.145587	-0.872105
H	0.115030	0.182978	-1.007504
H	-0.501222	-1.803946	-1.217573
H	-0.698219	1.407896	-1.580380
H	0.671583	-1.716931	-0.186322

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	0.984475
O1	H40	0.978251
H2	O10	0.975435
H3	O12	0.969367
O4	H5	0.962641
O4	H8	0.990887
O6	H9	0.989695
O6	H7	0.961998
O10	H11	0.974648
O12	H13	0.976349
O14	H15	0.974279
O14	H16	0.976416
O17	H19	0.978514
O17	H18	0.976229
O20	H22	0.961998
O20	H21	0.985767
O23	H25	0.973533
O23	H24	0.962322
O26	H28	0.962314
O26	H27	0.989642
O29	H30	0.977258
O29	H31	0.986465
O32	H33	0.985635
O32	H34	0.962703
O35	H36	0.962014
O35	H37	0.988073
O38	H39	0.987470
O38	H41	0.989733

Solvation input


CPCM Dielectric	-0.09146804Eh
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	-1068.05092982	Eh
Nuclear Repulsion	1291.90678964	Eh
Electronic Energy	-2359.95771947	Eh
One Electron Energy	-4049.37468896	Eh
Two Electron Energy	1689.41696949	Eh
Potential Energy	-2129.33800746	Eh
Kinetic Energy	1061.28707764	Eh
Virial Ratio	2.00637325

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.34227	0.07307	0.41534
y	0.02821	0.05311	0.08132
z	-0.01189	0.08612	0.07423
μ [Debye]			1.09218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05092982	Eh
Dispersion correction	-0.01897061	Eh
Final Single Point Energy	-1067.93381434	Eh
CPCM Dielectric	-0.09146804	Eh
Nuclear Repulsion	1291.90678964	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF64_orca
O	0.426161	-1.509197	-1.116929
H	2.243269	-1.922645	1.193211
H	2.190345	-1.010239	-1.872724
O	-2.290920	-2.002773	-1.099495
H	-2.652574	-2.870900	-1.304521
O	1.074722	0.464352	2.803974
H	1.263342	0.406573	3.745540
H	-2.324748	-1.925451	-0.112207
H	1.899557	0.812774	2.382480
O	1.301128	-2.016513	1.427609
H	1.116072	-1.212181	1.945877
O	3.082688	-0.636368	-1.932808
H	2.951272	0.308419	-1.724797
O	3.341016	1.243586	1.580155
H	3.666365	0.358654	1.334622
H	3.056039	1.621404	0.726081
O	-3.831352	0.280021	-1.610443
H	-3.341464	-0.553553	-1.475707
H	-3.915167	0.666167	-0.715256
O	3.874977	-1.342770	0.571094
H	3.666610	-1.136664	-0.370149
H	4.677828	-1.872674	0.556947
O	-3.993281	1.457245	0.925281
H	-4.039093	2.388353	0.689409
H	-3.080702	1.333220	1.240434
O	-1.901144	1.790359	-2.705827
H	-2.643402	1.248708	-2.338491
H	-1.641566	1.333383	-3.511750
O	-1.304036	0.929198	1.504088
H	-0.541038	0.875829	2.112438
H	-0.892030	1.042212	0.614917
O	-2.254823	-1.619097	1.543347
H	-1.886331	-0.704987	1.549038
H	-3.170020	-1.508401	1.818786
O	2.489017	1.932297	-0.980003
H	2.609704	2.759186	-1.456610
H	1.516502	1.758628	-0.968660
O	-0.058707	1.145771	-0.873140
H	0.115509	0.183235	-1.008084
H	-0.500710	-1.805151	-1.218302
H	-0.698047	1.407556	-1.581844
H	0.672657	-1.720544	-0.187568

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	0.984449
O1	H40	0.978241
H2	O10	0.975389
H3	O12	0.969364
O4	H5	0.962535
O4	H8	0.990889
O6	H9	0.989650
O6	H7	0.962010
O10	H11	0.974576
O12	H13	0.976300
O14	H15	0.974291
O14	H16	0.976422
O17	H19	0.978516
O17	H18	0.976212
O20	H22	0.962065
O20	H21	0.985817
O23	H25	0.973398
O23	H24	0.961611
O26	H28	0.962143
O26	H27	0.989580
O29	H30	0.977294
O29	H31	0.986482
O32	H33	0.985604
O32	H34	0.962136
O35	H36	0.962011
O35	H37	0.987965
O38	H39	0.987439
O38	H41	0.989721

Solvation input


CPCM Dielectric	-0.09150434Eh
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	-1068.05092263	Eh
Nuclear Repulsion	1291.86293373	Eh
Electronic Energy	-2359.91385636	Eh
One Electron Energy	-4049.29004732	Eh
Two Electron Energy	1689.37619096	Eh
Potential Energy	-2129.34069928	Eh
Kinetic Energy	1061.28977666	Eh
Virial Ratio	2.00637069

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33901	0.07272	0.41173
y	0.02388	0.05371	0.07758
z	-0.00890	0.08664	0.07773
μ [Debye]			1.08313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05092263	Eh
Dispersion correction	-0.01896783	Eh
Final Single Point Energy	-1067.93384105	Eh
CPCM Dielectric	-0.09150434	Eh
Nuclear Repulsion	1291.86293373	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF64_orca
O	0.426048	-1.510320	-1.117810
H	2.242816	-1.922626	1.193178
H	2.191065	-1.010312	-1.872517
O	-2.292354	-2.002402	-1.098997
H	-2.653242	-2.870557	-1.305596
O	1.074508	0.464721	2.804416
H	1.263334	0.407214	3.745948
H	-2.320633	-1.929352	-0.111229
H	1.899262	0.812901	2.382571
O	1.300530	-2.016128	1.427301
H	1.115938	-1.212213	1.946388
O	3.083318	-0.636354	-1.932670
H	2.951813	0.308486	-1.724880
O	3.340783	1.244066	1.580542
H	3.666112	0.359306	1.334472
H	3.055776	1.622377	0.726694
O	-3.831317	0.281124	-1.609762
H	-3.341839	-0.552635	-1.474865
H	-3.916066	0.666866	-0.714503
O	3.874633	-1.342687	0.571779
H	3.666431	-1.135964	-0.369363
H	4.677569	-1.872373	0.557430
O	-3.992770	1.457880	0.925950
H	-4.038486	2.389319	0.689585
H	-3.080036	1.333617	1.240709
O	-1.901029	1.790516	-2.706227
H	-2.643999	1.250345	-2.338176
H	-1.642454	1.332252	-3.511869
O	-1.303752	0.928298	1.503548
H	-0.541078	0.874436	2.112248
H	-0.891379	1.041664	0.614621
O	-2.254629	-1.619973	1.543996
H	-1.885347	-0.706161	1.548365
H	-3.170681	-1.507991	1.817205
O	2.489062	1.932395	-0.979654
H	2.610104	2.759138	-1.456439
H	1.516680	1.757808	-0.970632
O	-0.058543	1.145071	-0.873924
H	0.115072	0.182489	-1.009047
H	-0.501323	-1.804779	-1.218737
H	-0.698082	1.407279	-1.582212
H	0.671828	-1.719732	-0.187830

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	0.984441
O1	H40	0.978217
H2	O10	0.975428
H3	O12	0.969319
O4	H5	0.962609
O4	H8	0.990869
O6	H9	0.989647
O6	H7	0.962000
O10	H11	0.974579
O12	H13	0.976316
O14	H15	0.974264
O14	H16	0.976424
O17	H19	0.978503
O17	H18	0.976186
O20	H22	0.962018
O20	H21	0.985815
O23	H25	0.973446
O23	H24	0.962048
O26	H28	0.962250
O26	H27	0.989571
O29	H30	0.977286
O29	H31	0.986456
O32	H33	0.985617
O32	H34	0.962463
O35	H36	0.962018
O35	H37	0.987972
O38	H39	0.987403
O38	H41	0.989664

Solvation input


CPCM Dielectric	-0.09149872Eh
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	-1068.05084972	Eh
Nuclear Repulsion	1291.82218805	Eh
Electronic Energy	-2359.87303777	Eh
One Electron Energy	-4049.20642129	Eh
Two Electron Energy	1689.33338352	Eh
Potential Energy	-2129.33779171	Eh
Kinetic Energy	1061.28694199	Eh
Virial Ratio	2.00637331

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.34142	0.07354	0.41496
y	0.02363	0.05410	0.07773
z	-0.01286	0.08673	0.07386
μ [Debye]			1.08939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05084972	Eh
Dispersion correction	-0.018967	Eh
Final Single Point Energy	-1067.93377673	Eh
CPCM Dielectric	-0.09149872	Eh
Nuclear Repulsion	1291.82218805	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF64_orca
O	0.425906	-1.511312	-1.118548
H	2.242299	-1.921665	1.193180
H	2.192361	-1.010974	-1.873416
O	-2.292612	-2.003156	-1.100066
H	-2.654385	-2.871185	-1.305646
O	1.074512	0.464732	2.804749
H	1.262644	0.407378	3.746434
H	-2.320433	-1.929241	-0.112319
H	1.899106	0.814088	2.383544
O	1.300189	-2.016432	1.427466
H	1.114287	-1.211982	1.945265
O	3.084384	-0.636333	-1.932486
H	2.951986	0.308274	-1.724205
O	3.340469	1.245487	1.580959
H	3.665657	0.360363	1.336005
H	3.055263	1.622618	0.726682
O	-3.831656	0.281896	-1.608954
H	-3.342652	-0.552024	-1.473834
H	-3.914923	0.668795	-0.714013
O	3.874170	-1.341585	0.572666
H	3.666831	-1.135836	-0.368853
H	4.676583	-1.872092	0.559514
O	-3.991321	1.458833	0.926039
H	-4.037324	2.390997	0.692108
H	-3.078738	1.334044	1.241145
O	-1.901565	1.791079	-2.706744
H	-2.644467	1.251393	-2.337784
H	-1.643716	1.332208	-3.512315
O	-1.302891	0.925881	1.503001
H	-0.539681	0.875609	2.111381
H	-0.891439	1.040773	0.613866
O	-2.254351	-1.621680	1.542968
H	-1.884966	-0.707961	1.548195
H	-3.169843	-1.510312	1.818483
O	2.489091	1.932370	-0.979871
H	2.609990	2.758586	-1.457604
H	1.516773	1.757429	-0.971037
O	-0.058676	1.144301	-0.874894
H	0.114980	0.181876	-1.010952
H	-0.501075	-1.807048	-1.219425
H	-0.698312	1.407313	-1.582770
H	0.671187	-1.718486	-0.187930

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	0.984446
O1	H40	0.978228
H2	O10	0.975419
H3	O12	0.969304
O4	H5	0.962610
O4	H8	0.990899
O6	H9	0.989656
O6	H7	0.962005
O10	H11	0.974585
O12	H13	0.976316
O14	H15	0.974266
O14	H16	0.976401
O17	H19	0.978542
O17	H18	0.976117
O20	H22	0.962017
O20	H21	0.985789
O23	H25	0.973484
O23	H24	0.962169
O26	H28	0.962285
O26	H27	0.989594
O29	H30	0.977314
O29	H31	0.986435
O32	H33	0.985573
O32	H34	0.962516
O35	H36	0.962018
O35	H37	0.987970
O38	H39	0.987385
O38	H41	0.989645

Solvation input


CPCM Dielectric	-0.09150074Eh
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	-1068.05089880	Eh
Nuclear Repulsion	1291.76954497	Eh
Electronic Energy	-2359.82044377	Eh
One Electron Energy	-4049.10452335	Eh
Two Electron Energy	1689.28407958	Eh
Potential Energy	-2129.33795555	Eh
Kinetic Energy	1061.28705675	Eh
Virial Ratio	2.00637324

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33852	0.07423	0.41275
y	0.02894	0.05558	0.08453
z	-0.00738	0.08741	0.08003
μ [Debye]			1.09005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.0508988	Eh
Dispersion correction	-0.01896501	Eh
Final Single Point Energy	-1067.93384603	Eh
CPCM Dielectric	-0.09150074	Eh
Nuclear Repulsion	1291.76954497	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF64_orca
O	0.425579	-1.511545	-1.119290
H	2.241675	-1.921719	1.193189
H	2.193212	-1.011118	-1.873520
O	-2.292929	-2.003570	-1.100092
H	-2.654657	-2.871503	-1.306118
O	1.074321	0.465429	2.805198
H	1.262604	0.408178	3.746858
H	-2.320703	-1.930233	-0.112278
H	1.898803	0.814675	2.383736
O	1.299363	-2.015762	1.426988
H	1.114239	-1.211847	1.945822
O	3.085234	-0.636514	-1.932254
H	2.952732	0.308165	-1.724341
O	3.340070	1.246372	1.581239
H	3.665526	0.361393	1.336180
H	3.055053	1.623614	0.726950
O	-3.831930	0.282746	-1.607700
H	-3.342887	-0.551209	-1.473245
H	-3.914745	0.669354	-0.712555
O	3.873532	-1.341266	0.573676
H	3.666906	-1.135093	-0.367899
H	4.676144	-1.871483	0.560873
O	-3.990499	1.460153	0.927255
H	-4.035926	2.391933	0.692039
H	-3.077645	1.334959	1.241450
O	-1.902328	1.791611	-2.706878
H	-2.644808	1.251411	-2.337857
H	-1.644387	1.333021	-3.512570
O	-1.302616	0.925176	1.502534
H	-0.539614	0.873471	2.111068
H	-0.890971	1.039308	0.613413
O	-2.253933	-1.622776	1.543187
H	-1.884885	-0.708896	1.547630
H	-3.169730	-1.511502	1.817544
O	2.489149	1.932072	-0.980294
H	2.610050	2.758115	-1.458325
H	1.516840	1.757218	-0.971347
O	-0.058717	1.144014	-0.875686
H	0.115013	0.181604	-1.011530
H	-0.501466	-1.807011	-1.220187
H	-0.698403	1.406878	-1.583555
H	0.671407	-1.720817	-0.189341

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	0.984394
O1	H40	0.978209
H2	O10	0.975427
H3	O12	0.969268
O4	H5	0.962601
O4	H8	0.990922
O6	H9	0.989633
O6	H7	0.962004
O10	H11	0.974546
O12	H13	0.976321
O14	H15	0.974250
O14	H16	0.976399
O17	H19	0.978575
O17	H18	0.976075
O20	H22	0.962019
O20	H21	0.985781
O23	H25	0.973496
O23	H24	0.962083
O26	H28	0.962277
O26	H27	0.989580
O29	H30	0.977322
O29	H31	0.986415
O32	H33	0.985593
O32	H34	0.962464
O35	H36	0.962018
O35	H37	0.987947
O38	H39	0.987354
O38	H41	0.989633

Solvation input


CPCM Dielectric	-0.09150858Eh
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	-1068.05085707	Eh
Nuclear Repulsion	1291.73260259	Eh
Electronic Energy	-2359.78345966	Eh
One Electron Energy	-4049.03107370	Eh
Two Electron Energy	1689.24761404	Eh
Potential Energy	-2129.33780127	Eh
Kinetic Energy	1061.28694421	Eh
Virial Ratio	2.00637331

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.34193	0.07547	0.41739
y	0.02379	0.05547	0.07926
z	-0.01139	0.08751	0.07612
μ [Debye]			1.09708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05085707	Eh
Dispersion correction	-0.01896344	Eh
Final Single Point Energy	-1067.93382081	Eh
CPCM Dielectric	-0.09150858	Eh
Nuclear Repulsion	1291.73260259	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF64_orca
O	0.425683	-1.513596	-1.121074
H	2.240647	-1.920887	1.192883
H	2.195328	-1.011471	-1.873971
O	-2.293461	-2.004432	-1.100500
H	-2.655670	-2.871963	-1.307356
O	1.073889	0.466756	2.805971
H	1.261986	0.409678	3.747674
H	-2.321960	-1.931801	-0.112681
H	1.898433	0.815652	2.384442
O	1.298281	-2.014944	1.426584
H	1.113441	-1.211431	1.946032
O	3.087224	-0.636606	-1.931765
H	2.954190	0.308093	-1.724227
O	3.339386	1.248512	1.581926
H	3.665047	0.363652	1.336835
H	3.054386	1.625702	0.727616
O	-3.831988	0.284583	-1.605772
H	-3.343194	-0.549463	-1.471471
H	-3.915269	0.671025	-0.710558
O	3.872879	-1.339787	0.575848
H	3.666104	-1.134917	-0.365964
H	4.675098	-1.870611	0.563539
O	-3.988110	1.462340	0.928429
H	-4.033015	2.394381	0.694558
H	-3.075269	1.336078	1.242305
O	-1.903188	1.792553	-2.707525
H	-2.645830	1.253310	-2.337524
H	-1.646216	1.332978	-3.512942
O	-1.301871	0.922581	1.501329
H	-0.539156	0.870867	2.110297
H	-0.890024	1.036434	0.612291
O	-2.253025	-1.625476	1.542976
H	-1.884000	-0.711560	1.547508
H	-3.169115	-1.514214	1.816138
O	2.489115	1.931487	-0.980792
H	2.610145	2.757014	-1.459691
H	1.516907	1.756300	-0.972652
O	-0.058607	1.142498	-0.877643
H	0.114402	0.180030	-1.013842
H	-0.501794	-1.807606	-1.221864
H	-0.698445	1.406166	-1.585006
H	0.670343	-1.720904	-0.190433

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	0.984341
O1	H40	0.978169
H2	O10	0.975457
H3	O12	0.969197
O4	H5	0.962598
O4	H8	0.990895
O6	H9	0.989590
O6	H7	0.961999
O10	H11	0.974487
O12	H13	0.976333
O14	H15	0.974219
O14	H16	0.976393
O17	H19	0.978612
O17	H18	0.976007
O20	H22	0.962019
O20	H21	0.985767
O23	H25	0.973519
O23	H24	0.961984
O26	H28	0.962258
O26	H27	0.989546
O29	H30	0.977369
O29	H31	0.986392
O32	H33	0.985618
O32	H34	0.962402
O35	H36	0.962023
O35	H37	0.987899
O38	H39	0.987333
O38	H41	0.989584

Solvation input


CPCM Dielectric	-0.09152862Eh
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	-1068.05086143	Eh
Nuclear Repulsion	1291.66698359	Eh
Electronic Energy	-2359.71784502	Eh
One Electron Energy	-4048.89994475	Eh
Two Electron Energy	1689.18209973	Eh
Potential Energy	-2129.33855587	Eh
Kinetic Energy	1061.28769444	Eh
Virial Ratio	2.00637260

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33718	0.07677	0.41395
y	0.02297	0.05634	0.07931
z	-0.01169	0.08806	0.07637
μ [Debye]			1.08876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05086143	Eh
Dispersion correction	-0.01896111	Eh
Final Single Point Energy	-1067.93385356	Eh
CPCM Dielectric	-0.09152862	Eh
Nuclear Repulsion	1291.66698359	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF64_orca
O	0.424795	-1.515370	-1.123167
H	2.239344	-1.919670	1.193052
H	2.197696	-1.012111	-1.874107
O	-2.295098	-2.005218	-1.101752
H	-2.657436	-2.872617	-1.308975
O	1.073405	0.468117	2.806862
H	1.261206	0.411320	3.748634
H	-2.321223	-1.934192	-0.113780
H	1.897683	0.817680	2.385405
O	1.296852	-2.014152	1.426194
H	1.111229	-1.210219	1.944597
O	3.089438	-0.636979	-1.931135
H	2.955895	0.307750	-1.723933
O	3.338537	1.251122	1.582743
H	3.663941	0.365951	1.338476
H	3.053635	1.627525	0.728076
O	-3.832836	0.286974	-1.602842
H	-3.344564	-0.547450	-1.469544
H	-3.914035	0.673688	-0.707515
O	3.871560	-1.338569	0.578541
H	3.666790	-1.132502	-0.363417
H	4.673773	-1.869412	0.567164
O	-3.984904	1.465155	0.930876
H	-4.029205	2.397236	0.696823
H	-3.071741	1.337866	1.243632
O	-1.904777	1.793643	-2.707853
H	-2.646891	1.253852	-2.337743
H	-1.648098	1.334590	-3.513672
O	-1.300821	0.918542	1.499905
H	-0.537915	0.869244	2.108951
H	-0.889507	1.033530	0.610801
O	-2.252277	-1.628951	1.542136
H	-1.883025	-0.715137	1.546882
H	-3.168269	-1.517590	1.815735
O	2.489034	1.930528	-0.981811
H	2.610021	2.755761	-1.461223
H	1.516871	1.755211	-0.973802
O	-0.058789	1.140954	-0.879857
H	0.114738	0.178693	-1.016510
H	-0.502557	-1.809879	-1.223326
H	-0.698815	1.404773	-1.586888
H	0.670088	-1.722701	-0.192756

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	0.984286
O1	H40	0.978136
H2	O10	0.975486
H3	O12	0.969113
O4	H5	0.962606
O4	H8	0.990866
O6	H9	0.989573
O6	H7	0.961993
O10	H11	0.974426
O12	H13	0.976360
O14	H15	0.974208
O14	H16	0.976373
O17	H19	0.978648
O17	H18	0.975931
O20	H22	0.962013
O20	H21	0.985738
O23	H25	0.973594
O23	H24	0.962039
O26	H28	0.962267
O26	H27	0.989489
O29	H30	0.977442
O29	H31	0.986361
O32	H33	0.985609
O32	H34	0.962444
O35	H36	0.962020
O35	H37	0.987877
O38	H39	0.987285
O38	H41	0.989508

Solvation input


CPCM Dielectric	-0.09154517Eh
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	-1068.05080534	Eh
Nuclear Repulsion	1291.59369404	Eh
Electronic Energy	-2359.64449938	Eh
One Electron Energy	-4048.75319058	Eh
Two Electron Energy	1689.10869119	Eh
Potential Energy	-2129.33795374	Eh
Kinetic Energy	1061.28714840	Eh
Virial Ratio	2.00637307

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.34242	0.07972	0.42215
y	0.02464	0.05761	0.08224
z	-0.01386	0.08859	0.07473
μ [Debye]			1.10957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05080534	Eh
Dispersion correction	-0.01895855	Eh
Final Single Point Energy	-1067.93382939	Eh
CPCM Dielectric	-0.09154517	Eh
Nuclear Repulsion	1291.59369404	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF64_orca
O	0.424648	-1.515183	-1.123300
H	2.239641	-1.919553	1.192945
H	2.197642	-1.012103	-1.874420
O	-2.295037	-2.005154	-1.102193
H	-2.657468	-2.872641	-1.308927
O	1.073319	0.467940	2.806728
H	1.261178	0.411352	3.748501
H	-2.321229	-1.933443	-0.114299
H	1.897393	0.818015	2.385242
O	1.297034	-2.013974	1.425651
H	1.111591	-1.210770	1.945262
O	3.089392	-0.636825	-1.930776
H	2.955552	0.307841	-1.723417
O	3.338338	1.251075	1.582744
H	3.664386	0.366093	1.338611
H	3.053397	1.627228	0.728000
O	-3.832688	0.286733	-1.602929
H	-3.344259	-0.547572	-1.469428
H	-3.913826	0.673677	-0.707687
O	3.871988	-1.338054	0.578652
H	3.666133	-1.133918	-0.363461
H	4.674198	-1.868899	0.567350
O	-3.984701	1.464881	0.931163
H	-4.028869	2.396919	0.696301
H	-3.071505	1.337632	1.243992
O	-1.904307	1.793385	-2.707874
H	-2.646979	1.254910	-2.336819
H	-1.648547	1.333435	-3.513515
O	-1.300895	0.918991	1.499977
H	-0.537872	0.868997	2.108798
H	-0.889703	1.033651	0.610775
O	-2.252512	-1.628681	1.541908
H	-1.883552	-0.714752	1.546009
H	-3.168309	-1.517397	1.816540
O	2.489069	1.930592	-0.981802
H	2.609859	2.755922	-1.461083
H	1.516949	1.754752	-0.974245
O	-0.058670	1.140834	-0.879598
H	0.114513	0.178566	-1.016650
H	-0.502536	-1.810256	-1.223674
H	-0.698886	1.405134	-1.586325
H	0.669878	-1.722392	-0.192848

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	0.984284
O1	H40	0.978168
H2	O10	0.975487
H3	O12	0.969138
O4	H5	0.962616
O4	H8	0.990840
O6	H9	0.989596
O6	H7	0.961993
O10	H11	0.974434
O12	H13	0.976373
O14	H15	0.974218
O14	H16	0.976355
O17	H19	0.978656
O17	H18	0.975936
O20	H22	0.962011
O20	H21	0.985710
O23	H25	0.973643
O23	H24	0.962188
O26	H28	0.962302
O26	H27	0.989545
O29	H30	0.977429
O29	H31	0.986360
O32	H33	0.985604
O32	H34	0.962544
O35	H36	0.962014
O35	H37	0.987924
O38	H39	0.987287
O38	H41	0.989542

Solvation input


CPCM Dielectric	-0.09151600Eh
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	-1068.05082542	Eh
Nuclear Repulsion	1291.62777792	Eh
Electronic Energy	-2359.67860334	Eh
One Electron Energy	-4048.82295387	Eh
Two Electron Energy	1689.14435053	Eh
Potential Energy	-2129.33763426	Eh
Kinetic Energy	1061.28680883	Eh
Virial Ratio	2.00637341

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.34028	0.08059	0.42087
y	0.02273	0.05734	0.08006
z	-0.01263	0.08865	0.07601
μ [Debye]			1.10596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05082542	Eh
Dispersion correction	-0.01895972	Eh
Final Single Point Energy	-1067.93383689	Eh
CPCM Dielectric	-0.091516	Eh
Nuclear Repulsion	1291.62777792	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF64_orca
O	0.424648	-1.515183	-1.123300
H	2.239641	-1.919553	1.192945
H	2.197642	-1.012103	-1.874420
O	-2.295037	-2.005154	-1.102193
H	-2.657468	-2.872641	-1.308927
O	1.073319	0.467940	2.806728
H	1.261178	0.411352	3.748501
H	-2.321229	-1.933443	-0.114299
H	1.897393	0.818015	2.385242
O	1.297034	-2.013974	1.425651
H	1.111591	-1.210770	1.945262
O	3.089392	-0.636825	-1.930776
H	2.955552	0.307841	-1.723417
O	3.338338	1.251075	1.582744
H	3.664386	0.366093	1.338611
H	3.053397	1.627228	0.728000
O	-3.832688	0.286733	-1.602929
H	-3.344259	-0.547572	-1.469428
H	-3.913826	0.673677	-0.707687
O	3.871988	-1.338054	0.578652
H	3.666133	-1.133918	-0.363461
H	4.674198	-1.868899	0.567350
O	-3.984701	1.464881	0.931163
H	-4.028869	2.396919	0.696301
H	-3.071505	1.337632	1.243992
O	-1.904307	1.793385	-2.707874
H	-2.646979	1.254910	-2.336819
H	-1.648547	1.333435	-3.513515
O	-1.300895	0.918991	1.499977
H	-0.537872	0.868997	2.108798
H	-0.889703	1.033651	0.610775
O	-2.252512	-1.628681	1.541908
H	-1.883552	-0.714752	1.546009
H	-3.168309	-1.517397	1.816540
O	2.489069	1.930592	-0.981802
H	2.609859	2.755922	-1.461083
H	1.516949	1.754752	-0.974245
O	-0.058670	1.140834	-0.879598
H	0.114513	0.178566	-1.016650
H	-0.502536	-1.810256	-1.223674
H	-0.698886	1.405134	-1.586325
H	0.669878	-1.722392	-0.192848

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	0.984284
O1	H40	0.978168
H2	O10	0.975487
H3	O12	0.969138
O4	H5	0.962616
O4	H8	0.990840
O6	H9	0.989596
O6	H7	0.961993
O10	H11	0.974434
O12	H13	0.976373
O14	H15	0.974218
O14	H16	0.976355
O17	H19	0.978656
O17	H18	0.975936
O20	H22	0.962011
O20	H21	0.985710
O23	H25	0.973643
O23	H24	0.962188
O26	H28	0.962302
O26	H27	0.989545
O29	H30	0.977429
O29	H31	0.986360
O32	H33	0.985604
O32	H34	0.962544
O35	H36	0.962014
O35	H37	0.987924
O38	H39	0.987287
O38	H41	0.989542

Solvation input


CPCM Dielectric	-0.09152020Eh
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	-1068.05082741	Eh
Nuclear Repulsion	1291.62777792	Eh
Electronic Energy	-2359.67860533	Eh
One Electron Energy	-4048.82282991	Eh
Two Electron Energy	1689.14422457	Eh
Potential Energy	-2129.33758256	Eh
Kinetic Energy	1061.28675515	Eh
Virial Ratio	2.00637346

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.34028	0.08105	0.42133
y	0.02273	0.05731	0.08004
z	-0.01263	0.08870	0.07607
μ [Debye]			1.10710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05082741	Eh
Dispersion correction	-0.01895972	Eh
Final Single Point Energy	-1067.93383888	Eh
CPCM Dielectric	-0.0915202	Eh
Nuclear Repulsion	1291.62777792	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF64_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496983
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 )
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