/15H2O/14H2O/water CONF94

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF94_orca
O	0.191462	-0.552953	-1.737015
H	1.117031	-1.592870	0.920788
H	2.271873	2.217137	-0.696642
O	-3.273063	-2.921587	-1.634110
H	-2.705809	-3.651178	-1.922645
O	1.584981	2.080306	3.309300
H	2.323401	1.674221	2.802742
H	-2.982719	-2.716060	-0.718431
H	1.633866	3.021121	3.111248
O	0.149978	-1.403275	0.880616
H	0.029235	-0.499015	1.253112
O	3.163439	1.847809	-0.697135
H	3.085568	1.001975	-1.194248
O	2.866131	-1.703362	0.803745
H	3.123654	-0.869516	1.241724
H	2.966804	-1.505416	-0.141358
O	-2.951045	1.454428	-1.125755
H	-3.059586	1.119219	-0.200122
H	-3.697863	2.038540	-1.287362
O	3.478741	0.866187	1.774333
H	3.390131	1.277412	0.876141
H	4.394477	1.011085	2.036616
O	-3.058545	0.523645	1.398960
H	-2.960866	-0.435819	1.255101
H	-2.162018	0.811547	1.660984
O	-2.255096	-0.657769	-2.816112
H	-2.602766	0.074068	-2.266914
H	-2.650310	-1.474010	-2.431790
O	-0.372374	1.121719	1.704947
H	0.289926	1.507545	2.324531
H	-0.233795	1.551671	0.832514
O	-2.450575	-2.186646	0.879713
H	-2.648115	-2.796246	1.598775
H	-1.478179	-2.057775	0.901181
O	2.859373	-0.602771	-1.864926
H	1.882976	-0.637189	-1.982782
H	3.240075	-0.805930	-2.725461
O	-0.188293	2.062030	-0.880223
H	0.049162	1.178437	-1.234524
H	-0.681868	-0.659931	-2.194316
H	-1.157129	2.086837	-1.003891
H	0.083127	-0.923475	-0.834339

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	0.981757
O1	H40	0.991602
H2	O10	0.986282
H3	O12	0.965035
O4	H8	0.982349
O4	H5	0.968159
O6	H9	0.962677
O6	H7	0.983245
O10	H11	0.985403
O12	H13	0.984185
O14	H16	0.970844
O14	H15	0.976444
O17	H18	0.990426
O17	H19	0.961790
O20	H22	0.963515
O20	H21	0.991820
O23	H24	0.975094
O23	H25	0.977397
O26	H28	0.984960
O26	H27	0.978815
O29	H31	0.982447
O29	H30	0.985590
O32	H34	0.981133
O32	H33	0.963164
O35	H36	0.984086
O35	H37	0.962667
O38	H39	0.981148
O38	H41	0.977012

Solvation input


CPCM Dielectric	-0.09144842Eh
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	-1068.05311999	Eh
Nuclear Repulsion	1286.72523576	Eh
Electronic Energy	-2354.77835575	Eh
One Electron Energy	-4038.65945989	Eh
Two Electron Energy	1683.88110415	Eh
Potential Energy	-2129.26369196	Eh
Kinetic Energy	1061.21057197	Eh
Virial Ratio	2.00644787

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.14038	0.33831	1.47868
y	0.07563	-0.11083	-0.03520
z	-0.01002	0.19239	0.18237
μ [Debye]			3.78805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05311999	Eh
Dispersion correction	-0.01884772	Eh
Final Single Point Energy	-1067.93395891	Eh
CPCM Dielectric	-0.09144842	Eh
Nuclear Repulsion	1286.72523576	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF94_orca
O	0.192274	-0.546478	-1.738890
H	1.114625	-1.594221	0.919787
H	2.274835	2.214157	-0.701272
O	-3.271673	-2.921399	-1.628975
H	-2.699283	-3.639803	-1.916830
O	1.584087	2.081676	3.309058
H	2.321687	1.673221	2.805019
H	-2.982565	-2.721681	-0.714222
H	1.639537	3.020908	3.107843
O	0.149100	-1.402215	0.877669
H	0.031544	-0.498335	1.251765
O	3.165766	1.848378	-0.695962
H	3.089695	1.003977	-1.192411
O	2.864602	-1.708967	0.803978
H	3.123889	-0.874894	1.239852
H	2.965982	-1.509105	-0.140698
O	-2.952344	1.455037	-1.127608
H	-3.060657	1.119834	-0.202919
H	-3.699104	2.039881	-1.287246
O	3.473902	0.862977	1.775522
H	3.386073	1.275997	0.878723
H	4.389386	1.006385	2.037227
O	-3.060088	0.522891	1.396588
H	-2.959087	-0.436822	1.256288
H	-2.165029	0.811046	1.660453
O	-2.256715	-0.661546	-2.814563
H	-2.605145	0.069369	-2.267494
H	-2.647805	-1.475122	-2.428000
O	-0.372189	1.123685	1.705209
H	0.292095	1.510382	2.321588
H	-0.234593	1.553789	0.833277
O	-2.449730	-2.189982	0.879597
H	-2.645351	-2.798208	1.599613
H	-1.477987	-2.058612	0.900832
O	2.860381	-0.603054	-1.865300
H	1.885143	-0.633364	-1.987237
H	3.244123	-0.807405	-2.723733
O	-0.194757	2.065846	-0.878329
H	0.046679	1.184904	-1.234355
H	-0.680505	-0.656298	-2.195368
H	-1.160659	2.087260	-1.004137
H	0.085374	-0.919889	-0.837376

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	0.981627
O1	H40	0.991048
H2	O10	0.985332
H3	O12	0.963110
O4	H8	0.979920
O4	H5	0.962598
O6	H9	0.962143
O6	H7	0.982316
O10	H11	0.985275
O12	H13	0.982477
O14	H16	0.970894
O14	H15	0.976163
O17	H18	0.989516
O17	H19	0.961861
O20	H22	0.962895
O20	H21	0.991236
O23	H24	0.975159
O23	H25	0.976621
O26	H28	0.981982
O26	H27	0.977202
O29	H31	0.981931
O29	H30	0.985257
O32	H34	0.980813
O32	H33	0.962616
O35	H36	0.983299
O35	H37	0.962250
O38	H39	0.980359
O38	H41	0.974296

Solvation input


CPCM Dielectric	-0.09148311Eh
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	-1068.05308480	Eh
Nuclear Repulsion	1286.74648391	Eh
Electronic Energy	-2354.79956871	Eh
One Electron Energy	-4038.65395272	Eh
Two Electron Energy	1683.85438401	Eh
Potential Energy	-2129.30741093	Eh
Kinetic Energy	1061.25432613	Eh
Virial Ratio	2.00640634

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.17169	0.34035	1.51204
y	0.07795	-0.11054	-0.03258
z	-0.01417	0.19296	0.17879
μ [Debye]			3.87095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.0530848	Eh
Dispersion correction	-0.01884351	Eh
Final Single Point Energy	-1067.93408963	Eh
CPCM Dielectric	-0.09148311	Eh
Nuclear Repulsion	1286.74648391	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF94_orca
O	0.194139	-0.537717	-1.742108
H	1.112408	-1.596059	0.917592
H	2.279021	2.213440	-0.705945
O	-3.270778	-2.924587	-1.622936
H	-2.687318	-3.632323	-1.909297
O	1.583400	2.085174	3.308791
H	2.319540	1.671640	2.807428
H	-2.984060	-2.724147	-0.708544
H	1.646509	3.022750	3.102299
O	0.148193	-1.401000	0.872659
H	0.033238	-0.497890	1.248977
O	3.170129	1.849892	-0.694719
H	3.095890	1.006669	-1.191359
O	2.864361	-1.717830	0.803356
H	3.120693	-0.882794	1.238855
H	2.965127	-1.514450	-0.140715
O	-2.956093	1.456818	-1.129809
H	-3.063835	1.119818	-0.206321
H	-3.703047	2.042244	-1.286517
O	3.468204	0.857152	1.776922
H	3.382412	1.272096	0.881344
H	4.383560	0.998772	2.039198
O	-3.063383	0.521254	1.395270
H	-2.959281	-0.438076	1.254679
H	-2.169083	0.809873	1.659275
O	-2.258196	-0.665692	-2.814195
H	-2.607199	0.066608	-2.271072
H	-2.647643	-1.476518	-2.423752
O	-0.371816	1.125515	1.705553
H	0.293393	1.513521	2.320011
H	-0.237119	1.558216	0.834619
O	-2.447980	-2.193801	0.883135
H	-2.640168	-2.801782	1.603994
H	-1.476606	-2.060461	0.901375
O	2.864242	-0.603954	-1.866605
H	1.889791	-0.633072	-1.990591
H	3.250094	-0.810010	-2.723445
O	-0.201504	2.073009	-0.876627
H	0.043172	1.194007	-1.233862
H	-0.677968	-0.651588	-2.197718
H	-1.166531	2.090982	-1.001421
H	0.087771	-0.911424	-0.840828

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	0.981467
O1	H40	0.990514
H2	O10	0.984773
H3	O12	0.962479
O4	H8	0.979028
O4	H5	0.960895
O6	H9	0.962118
O6	H7	0.981976
O10	H11	0.985108
O12	H13	0.981421
O14	H16	0.970972
O14	H15	0.976038
O17	H18	0.988943
O17	H19	0.961884
O20	H22	0.962664
O20	H21	0.990757
O23	H24	0.975150
O23	H25	0.976100
O26	H28	0.980588
O26	H27	0.976242
O29	H31	0.981784
O29	H30	0.985196
O32	H34	0.980653
O32	H33	0.962401
O35	H36	0.982739
O35	H37	0.962037
O38	H39	0.979861
O38	H41	0.973228

Solvation input


CPCM Dielectric	-0.09169230Eh
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	-1068.05290428	Eh
Nuclear Repulsion	1286.20008205	Eh
Electronic Energy	-2354.25298633	Eh
One Electron Energy	-4037.53579564	Eh
Two Electron Energy	1683.28280930	Eh
Potential Energy	-2129.34158874	Eh
Kinetic Energy	1061.28868446	Eh
Virial Ratio	2.00637359

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.19604	0.34363	1.53967
y	0.08455	-0.11029	-0.02574
z	-0.01591	0.19462	0.17871
μ [Debye]			3.94034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05290428	Eh
Dispersion correction	-0.01882542	Eh
Final Single Point Energy	-1067.93414718	Eh
CPCM Dielectric	-0.0916923	Eh
Nuclear Repulsion	1286.20008205	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF94_orca
O	0.196685	-0.526739	-1.745428
H	1.109457	-1.597209	0.913394
H	2.285152	2.214308	-0.708439
O	-3.267835	-2.926909	-1.616043
H	-2.680010	-3.631010	-1.902143
O	1.583728	2.088602	3.308251
H	2.318335	1.673786	2.805902
H	-2.980287	-2.726255	-0.701973
H	1.649467	3.025473	3.099210
O	0.146381	-1.398510	0.866782
H	0.033979	-0.496076	1.245064
O	3.176193	1.850737	-0.694364
H	3.101591	1.008401	-1.191499
O	2.862426	-1.727332	0.802363
H	3.120507	-0.892587	1.237229
H	2.965687	-1.523486	-0.141361
O	-2.961009	1.459291	-1.132000
H	-3.068441	1.121902	-0.209063
H	-3.708324	2.044657	-1.287313
O	3.462356	0.849428	1.778061
H	3.379626	1.266030	0.883359
H	4.377431	0.989523	2.042129
O	-3.067368	0.518837	1.393610
H	-2.961407	-0.440492	1.254789
H	-2.173933	0.808223	1.658574
O	-2.259398	-0.667712	-2.815051
H	-2.610070	0.062869	-2.271599
H	-2.645154	-1.479524	-2.423835
O	-0.372636	1.127828	1.706353
H	0.292724	1.516311	2.320416
H	-0.238107	1.561414	0.835947
O	-2.445743	-2.197569	0.888764
H	-2.636059	-2.805743	1.609928
H	-1.474671	-2.062051	0.906088
O	2.869739	-0.606689	-1.867640
H	1.895786	-0.631063	-1.993749
H	3.256790	-0.812984	-2.723826
O	-0.209117	2.082262	-0.874265
H	0.038575	1.205326	-1.233838
H	-0.674573	-0.645102	-2.200543
H	-1.174024	2.098017	-0.999836
H	0.091419	-0.903816	-0.845515

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	0.981382
O1	H40	0.990066
H2	O10	0.984464
H3	O12	0.962464
O4	H8	0.979015
O4	H5	0.960807
O6	H9	0.962157
O6	H7	0.981873
O10	H11	0.984946
O12	H13	0.980938
O14	H16	0.970995
O14	H15	0.975968
O17	H18	0.988527
O17	H19	0.961902
O20	H22	0.962663
O20	H21	0.990400
O23	H24	0.975095
O23	H25	0.975795
O26	H28	0.980253
O26	H27	0.975735
O29	H31	0.981683
O29	H30	0.985239
O32	H34	0.980636
O32	H33	0.962379
O35	H36	0.982386
O35	H37	0.961988
O38	H39	0.979623
O38	H41	0.973171

Solvation input


CPCM Dielectric	-0.09190383Eh
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	-1068.05266869	Eh
Nuclear Repulsion	1285.48569269	Eh
Electronic Energy	-2353.53836137	Eh
One Electron Energy	-4036.09622401	Eh
Two Electron Energy	1682.55786263	Eh
Potential Energy	-2129.33634762	Eh
Kinetic Energy	1061.28367893	Eh
Virial Ratio	2.00637812

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.21746	0.34929	1.56675
y	0.08140	-0.11063	-0.02923
z	-0.01772	0.19708	0.17936
μ [Debye]			4.00907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05266869	Eh
Dispersion correction	-0.01879874	Eh
Final Single Point Energy	-1067.93415287	Eh
CPCM Dielectric	-0.09190383	Eh
Nuclear Repulsion	1285.48569269	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF94_orca
O	0.205523	-0.492987	-1.756349
H	1.101952	-1.601081	0.900744
H	2.301821	2.214623	-0.717182
O	-3.255461	-2.937593	-1.596592
H	-2.649381	-3.628964	-1.879132
O	1.583238	2.101198	3.305618
H	2.313284	1.671818	2.808120
H	-2.973973	-2.732997	-0.680755
H	1.663275	3.034496	3.083307
O	0.142094	-1.390951	0.846892
H	0.035267	-0.491696	1.233500
O	3.193765	1.852972	-0.692856
H	3.123634	1.012563	-1.192172
O	2.858689	-1.756922	0.798097
H	3.112816	-0.921496	1.233716
H	2.965332	-1.549742	-0.144500
O	-2.976493	1.466425	-1.137941
H	-3.083638	1.122838	-0.218262
H	-3.725214	2.051612	-1.287717
O	3.444830	0.825535	1.781278
H	3.371161	1.248138	0.889545
H	4.359288	0.960078	2.050799
O	-3.079366	0.511318	1.389967
H	-2.968279	-0.447907	1.255331
H	-2.188329	0.804174	1.656640
O	-2.262137	-0.675765	-2.817060
H	-2.615157	0.059304	-2.282538
H	-2.644317	-1.483677	-2.414952
O	-0.375033	1.133068	1.707777
H	0.289810	1.525355	2.320045
H	-0.249626	1.575264	0.840380
O	-2.438847	-2.208418	0.907220
H	-2.621364	-2.816958	1.630236
H	-1.468348	-2.065880	0.918443
O	2.887455	-0.613178	-1.871444
H	1.914872	-0.629883	-2.001972
H	3.277241	-0.821914	-2.725776
O	-0.231272	2.111680	-0.867696
H	0.026167	1.240336	-1.232911
H	-0.662892	-0.624356	-2.210914
H	-1.196633	2.118758	-0.993649
H	0.100729	-0.874522	-0.858510

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	0.981155
O1	H40	0.988955
H2	O10	0.984064
H3	O12	0.962781
O4	H8	0.979721
O4	H5	0.961850
O6	H9	0.962743
O6	H7	0.982262
O10	H11	0.984651
O12	H13	0.980062
O14	H16	0.970971
O14	H15	0.975849
O17	H18	0.987594
O17	H19	0.962008
O20	H22	0.962796
O20	H21	0.989549
O23	H25	0.975103
O23	H24	0.974977
O26	H27	0.975020
O26	H28	0.980038
O29	H31	0.981653
O29	H30	0.985280
O32	H34	0.980975
O32	H33	0.962489
O35	H36	0.981445
O35	H37	0.961970
O38	H41	0.973569
O38	H39	0.979233

Solvation input


CPCM Dielectric	-0.09228257Eh
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	-1068.05206361	Eh
Nuclear Repulsion	1283.20835319	Eh
Electronic Energy	-2351.26041680	Eh
One Electron Energy	-4031.53351986	Eh
Two Electron Energy	1680.27310306	Eh
Potential Energy	-2129.33006340	Eh
Kinetic Energy	1061.27799978	Eh
Virial Ratio	2.00638293

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.26147	0.36758	1.62905
y	0.07951	-0.11203	-0.03253
z	-0.01162	0.20541	0.19379
μ [Debye]			4.17074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05206361	Eh
Dispersion correction	-0.01871754	Eh
Final Single Point Energy	-1067.93426133	Eh
CPCM Dielectric	-0.09228257	Eh
Nuclear Repulsion	1283.20835319	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF94_orca
O	0.209885	-0.472830	-1.762250
H	1.096460	-1.603671	0.894900
H	2.308706	2.213487	-0.721183
O	-3.244766	-2.942949	-1.587617
H	-2.632892	-3.630420	-1.868685
O	1.583421	2.108010	3.303312
H	2.309148	1.668719	2.807719
H	-2.968205	-2.735945	-0.670222
H	1.669036	3.038981	3.073263
O	0.138826	-1.384367	0.834515
H	0.035245	-0.487424	1.227333
O	3.200304	1.850630	-0.691990
H	3.133343	1.010897	-1.192976
O	2.853566	-1.769826	0.795608
H	3.107670	-0.935140	1.232582
H	2.965198	-1.564060	-0.146564
O	-2.984507	1.468889	-1.139651
H	-3.090784	1.121959	-0.221319
H	-3.733829	2.053980	-1.286930
O	3.436202	0.812993	1.782015
H	3.370232	1.238927	0.891495
H	4.350022	0.942046	2.057058
O	-3.085053	0.507543	1.389077
H	-2.971674	-0.451710	1.257387
H	-2.195564	0.803898	1.656485
O	-2.263151	-0.677173	-2.818133
H	-2.619674	0.057122	-2.285034
H	-2.637781	-1.486889	-2.411240
O	-0.377827	1.135671	1.708240
H	0.286452	1.529163	2.320146
H	-0.257448	1.581842	0.842211
O	-2.436479	-2.212404	0.918153
H	-2.611802	-2.822031	1.642195
H	-1.466361	-2.063704	0.923682
O	2.895562	-0.618063	-1.872715
H	1.923557	-0.623740	-2.007991
H	3.286685	-0.827727	-2.726287
O	-0.241712	2.127062	-0.863594
H	0.022807	1.260168	-1.234402
H	-0.657001	-0.614276	-2.216077
H	-1.207549	2.126987	-0.989682
H	0.108562	-0.859782	-0.866136

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	0.981335
O1	H40	0.988664
H2	O10	0.984278
H3	O12	0.963050
O4	H8	0.980281
O4	H5	0.962292
O6	H9	0.962787
O6	H7	0.982481
O10	H11	0.984653
O12	H13	0.980113
O14	H16	0.970819
O14	H15	0.975815
O17	H18	0.987415
O17	H19	0.962032
O20	H22	0.963001
O20	H21	0.989342
O23	H25	0.974948
O23	H24	0.974866
O26	H27	0.974932
O26	H28	0.980586
O29	H31	0.981614
O29	H30	0.985156
O32	H34	0.981464
O32	H33	0.962611
O35	H36	0.981390
O35	H37	0.962040
O38	H41	0.974032
O38	H39	0.979272

Solvation input


CPCM Dielectric	-0.09233282Eh
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	-1068.05185709	Eh
Nuclear Repulsion	1282.39377791	Eh
Electronic Energy	-2350.44563500	Eh
One Electron Energy	-4029.91904683	Eh
Two Electron Energy	1679.47341183	Eh
Potential Energy	-2129.31937138	Eh
Kinetic Energy	1061.26751429	Eh
Virial Ratio	2.00639268

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.29350	0.37762	1.67113
y	0.06266	-0.11380	-0.05114
z	-0.00684	0.20964	0.20281
μ [Debye]			4.28081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05185709	Eh
Dispersion correction	-0.01868533	Eh
Final Single Point Energy	-1067.93429781	Eh
CPCM Dielectric	-0.09233282	Eh
Nuclear Repulsion	1282.39377791	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF94_orca
O	0.216525	-0.447789	-1.769664
H	1.088331	-1.604733	0.885902
H	2.315021	2.209793	-0.723100
O	-3.224898	-2.949153	-1.577968
H	-2.611293	-3.635218	-1.858324
O	1.584584	2.114486	3.298828
H	2.304278	1.665384	2.803728
H	-2.954534	-2.740198	-0.658774
H	1.672375	3.042713	3.060969
O	0.133680	-1.373503	0.817212
H	0.033327	-0.479729	1.218452
O	3.205064	1.843159	-0.690253
H	3.141115	1.004404	-1.193882
O	2.843917	-1.782736	0.792571
H	3.098231	-0.949173	1.231498
H	2.961269	-1.580585	-0.149405
O	-2.992879	1.468596	-1.139137
H	-3.097989	1.118932	-0.221718
H	-3.742431	2.053798	-1.284681
O	3.426482	0.796765	1.781980
H	3.369873	1.227245	0.892968
H	4.339208	0.917822	2.064852
O	-3.090787	0.503657	1.389714
H	-2.976057	-0.455985	1.263051
H	-2.203111	0.804514	1.657949
O	-2.262501	-0.677935	-2.818077
H	-2.623046	0.055905	-2.286690
H	-2.627805	-1.489543	-2.404983
O	-0.382965	1.139102	1.707434
H	0.280118	1.533356	2.319524
H	-0.267376	1.588636	0.842613
O	-2.434120	-2.214269	0.932102
H	-2.598473	-2.825947	1.657151
H	-1.464747	-2.056387	0.929398
O	2.904401	-0.623679	-1.874598
H	1.933065	-0.620777	-2.013299
H	3.295519	-0.834311	-2.728037
O	-0.252894	2.144309	-0.858954
H	0.020257	1.282754	-1.236096
H	-0.648081	-0.596854	-2.224389
H	-1.219113	2.134693	-0.985412
H	0.115707	-0.836444	-0.873884

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	0.981651
O1	H40	0.988200
H2	O10	0.984654
H3	O12	0.963159
O4	H8	0.980651
O4	H5	0.962183
O6	H9	0.962232
O6	H7	0.982230
O10	H11	0.984833
O12	H13	0.980429
O14	H16	0.970544
O14	H15	0.975787
O17	H18	0.987406
O17	H19	0.962015
O20	H22	0.963193
O20	H21	0.989374
O23	H25	0.974902
O23	H24	0.974741
O26	H27	0.975134
O26	H28	0.981224
O29	H31	0.981508
O29	H30	0.984769
O32	H34	0.982150
O32	H33	0.962735
O35	H36	0.981193
O35	H37	0.962132
O38	H41	0.974507
O38	H39	0.979349

Solvation input


CPCM Dielectric	-0.09229799Eh
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	-1068.05179205	Eh
Nuclear Repulsion	1282.12692502	Eh
Electronic Energy	-2350.17871707	Eh
One Electron Energy	-4029.39973093	Eh
Two Electron Energy	1679.22101386	Eh
Potential Energy	-2129.31197142	Eh
Kinetic Energy	1061.26017937	Eh
Virial Ratio	2.00639957

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.32047	0.39007	1.71054
y	0.04332	-0.11773	-0.07441
z	0.00250	0.21465	0.21715
μ [Debye]			4.38683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05179205	Eh
Dispersion correction	-0.01866905	Eh
Final Single Point Energy	-1067.93433396	Eh
CPCM Dielectric	-0.09229799	Eh
Nuclear Repulsion	1282.12692502	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF94_orca
O	0.222270	-0.427480	-1.775583
H	1.079351	-1.598261	0.876653
H	2.317016	2.200481	-0.719963
O	-3.198592	-2.952179	-1.573373
H	-2.588667	-3.641374	-1.852696
O	1.585133	2.116847	3.293202
H	2.300801	1.660802	2.799643
H	-2.935343	-2.743772	-0.652332
H	1.672284	3.043211	3.049581
O	0.127036	-1.359753	0.801163
H	0.026471	-0.469083	1.209685
O	3.204959	1.829501	-0.687427
H	3.141989	0.991473	-1.193209
O	2.830206	-1.788655	0.790938
H	3.086151	-0.955720	1.230352
H	2.952050	-1.591512	-0.151212
O	-2.996285	1.462647	-1.133546
H	-3.101189	1.113061	-0.215759
H	-3.745769	2.047488	-1.280402
O	3.419750	0.782838	1.781278
H	3.367981	1.214947	0.892589
H	4.331513	0.897511	2.068948
O	-3.093671	0.502683	1.394591
H	-2.979428	-0.457457	1.271146
H	-2.206427	0.806101	1.661430
O	-2.258883	-0.675310	-2.817030
H	-2.621550	0.055586	-2.282792
H	-2.615288	-1.489872	-2.401882
O	-0.389524	1.143513	1.704286
H	0.273354	1.536254	2.316562
H	-0.276755	1.595547	0.840278
O	-2.431757	-2.210679	0.942862
H	-2.586013	-2.824539	1.668142
H	-1.463362	-2.045508	0.932748
O	2.908099	-0.628872	-1.877053
H	1.936889	-0.617887	-2.017219
H	3.297654	-0.838303	-2.731565
O	-0.259905	2.155292	-0.856449
H	0.018598	1.297340	-1.237489
H	-0.641103	-0.582127	-2.230157
H	-1.225901	2.138777	-0.982710
H	0.123463	-0.818265	-0.879727

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	0.982361
O1	H40	0.987910
H2	O10	0.984626
H3	O12	0.962875
O4	H8	0.980332
O4	H5	0.961779
O6	H9	0.961819
O6	H7	0.981712
O10	H11	0.985036
O12	H13	0.980852
O14	H16	0.970236
O14	H15	0.975896
O17	H18	0.987698
O17	H19	0.961942
O20	H22	0.962920
O20	H21	0.989528
O23	H25	0.974919
O23	H24	0.974761
O26	H27	0.975267
O26	H28	0.981266
O29	H31	0.981612
O29	H30	0.984142
O32	H34	0.982432
O32	H33	0.962627
O35	H36	0.981334
O35	H37	0.962188
O38	H41	0.974353
O38	H39	0.979202

Solvation input


CPCM Dielectric	-0.09220379Eh
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	-1068.05205779	Eh
Nuclear Repulsion	1283.13079507	Eh
Electronic Energy	-2351.18285287	Eh
One Electron Energy	-4031.40670250	Eh
Two Electron Energy	1680.22384963	Eh
Potential Energy	-2129.31890071	Eh
Kinetic Energy	1061.26684291	Eh
Virial Ratio	2.00639351

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.33269	0.39942	1.73211
y	0.02007	-0.12196	-0.10189
z	0.01076	0.21872	0.22948
μ [Debye]			4.44868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05205779	Eh
Dispersion correction	-0.01869535	Eh
Final Single Point Energy	-1067.93436258	Eh
CPCM Dielectric	-0.09220379	Eh
Nuclear Repulsion	1283.13079507	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF94_orca
O	0.227445	-0.410151	-1.781228
H	1.071117	-1.593193	0.869141
H	2.320329	2.191032	-0.719229
O	-3.177890	-2.956286	-1.568387
H	-2.562702	-3.642342	-1.844887
O	1.584564	2.119401	3.289439
H	2.297530	1.657586	2.797433
H	-2.920867	-2.746966	-0.646132
H	1.675071	3.044086	3.039453
O	0.120806	-1.348179	0.787519
H	0.021935	-0.459004	1.200262
O	3.207728	1.819283	-0.684002
H	3.146199	0.982438	-1.191898
O	2.818400	-1.796560	0.789957
H	3.077315	-0.963966	1.228685
H	2.944875	-1.601317	-0.151925
O	-3.000396	1.457354	-1.129431
H	-3.104751	1.109224	-0.210985
H	-3.750253	2.041579	-1.276817
O	3.412027	0.769059	1.782242
H	3.363745	1.202127	0.893647
H	4.323553	0.879069	2.072120
O	-3.097329	0.501903	1.399127
H	-2.981360	-0.458537	1.278339
H	-2.210278	0.807139	1.664368
O	-2.256012	-0.674775	-2.816725
H	-2.619955	0.054369	-2.281199
H	-2.605391	-1.490679	-2.398864
O	-0.394496	1.149157	1.701941
H	0.269530	1.540315	2.313638
H	-0.282629	1.603189	0.838585
O	-2.428852	-2.209461	0.951423
H	-2.575324	-2.824478	1.677308
H	-1.461295	-2.038205	0.936265
O	2.911306	-0.633307	-1.880540
H	1.940336	-0.617549	-2.021535
H	3.300692	-0.841107	-2.735523
O	-0.269075	2.166439	-0.854510
H	0.014685	1.311484	-1.238919
H	-0.634498	-0.568877	-2.236699
H	-1.234822	2.144166	-0.980232
H	0.126945	-0.799957	-0.884763

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	0.982700
O1	H40	0.987721
H2	O10	0.984777
H3	O12	0.962764
O4	H8	0.980015
O4	H5	0.962071
O6	H9	0.962147
O6	H7	0.981664
O10	H11	0.985274
O12	H13	0.980843
O14	H16	0.970184
O14	H15	0.976080
O17	H18	0.987739
O17	H19	0.961939
O20	H22	0.962814
O20	H21	0.989687
O23	H25	0.974875
O23	H24	0.974927
O26	H27	0.975138
O26	H28	0.981006
O29	H31	0.981857
O29	H30	0.983925
O32	H34	0.982713
O32	H33	0.962605
O35	H36	0.981280
O35	H37	0.962184
O38	H41	0.974151
O38	H39	0.979407

Solvation input


CPCM Dielectric	-0.09233727Eh
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	-1068.05216848	Eh
Nuclear Repulsion	1283.62397558	Eh
Electronic Energy	-2351.67614406	Eh
One Electron Energy	-4032.38047436	Eh
Two Electron Energy	1680.70433030	Eh
Potential Energy	-2129.32369565	Eh
Kinetic Energy	1061.27152717	Eh
Virial Ratio	2.00638917

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.35948	0.40688	1.76636
y	0.01155	-0.12357	-0.11202
z	0.01331	0.22310	0.23641
μ [Debye]			4.53870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05216848	Eh
Dispersion correction	-0.0187087	Eh
Final Single Point Energy	-1067.9343825	Eh
CPCM Dielectric	-0.09233727	Eh
Nuclear Repulsion	1283.62397558	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF94_orca
O	0.227445	-0.410151	-1.781228
H	1.071117	-1.593193	0.869141
H	2.320329	2.191032	-0.719229
O	-3.177890	-2.956286	-1.568387
H	-2.562702	-3.642342	-1.844887
O	1.584564	2.119401	3.289439
H	2.297530	1.657586	2.797433
H	-2.920867	-2.746966	-0.646132
H	1.675071	3.044086	3.039453
O	0.120806	-1.348179	0.787519
H	0.021935	-0.459004	1.200262
O	3.207728	1.819283	-0.684002
H	3.146199	0.982438	-1.191898
O	2.818400	-1.796560	0.789957
H	3.077315	-0.963966	1.228685
H	2.944875	-1.601317	-0.151925
O	-3.000396	1.457354	-1.129431
H	-3.104751	1.109224	-0.210985
H	-3.750253	2.041579	-1.276817
O	3.412027	0.769059	1.782242
H	3.363745	1.202127	0.893647
H	4.323553	0.879069	2.072120
O	-3.097329	0.501903	1.399127
H	-2.981360	-0.458537	1.278339
H	-2.210278	0.807139	1.664368
O	-2.256012	-0.674775	-2.816725
H	-2.619955	0.054369	-2.281199
H	-2.605391	-1.490679	-2.398864
O	-0.394496	1.149157	1.701941
H	0.269530	1.540315	2.313638
H	-0.282629	1.603189	0.838585
O	-2.428852	-2.209461	0.951423
H	-2.575324	-2.824478	1.677308
H	-1.461295	-2.038205	0.936265
O	2.911306	-0.633307	-1.880540
H	1.940336	-0.617549	-2.021535
H	3.300692	-0.841107	-2.735523
O	-0.269075	2.166439	-0.854510
H	0.014685	1.311484	-1.238919
H	-0.634498	-0.568877	-2.236699
H	-1.234822	2.144166	-0.980232
H	0.126945	-0.799957	-0.884763

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	0.982700
O1	H40	0.987721
H2	O10	0.984777
H3	O12	0.962764
O4	H8	0.980015
O4	H5	0.962071
O6	H9	0.962147
O6	H7	0.981664
O10	H11	0.985274
O12	H13	0.980843
O14	H16	0.970184
O14	H15	0.976080
O17	H18	0.987739
O17	H19	0.961939
O20	H22	0.962814
O20	H21	0.989687
O23	H25	0.974875
O23	H24	0.974927
O26	H27	0.975138
O26	H28	0.981006
O29	H31	0.981857
O29	H30	0.983925
O32	H34	0.982713
O32	H33	0.962605
O35	H36	0.981280
O35	H37	0.962184
O38	H41	0.974151
O38	H39	0.979407

Solvation input


CPCM Dielectric	-0.09233642Eh
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	-1068.05216539	Eh
Nuclear Repulsion	1283.62397558	Eh
Electronic Energy	-2351.67614097	Eh
One Electron Energy	-4032.38007037	Eh
Two Electron Energy	1680.70392940	Eh
Potential Energy	-2129.32372977	Eh
Kinetic Energy	1061.27156437	Eh
Virial Ratio	2.00638913

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.35948	0.40716	1.76663
y	0.01155	-0.12350	-0.11195
z	0.01331	0.22328	0.23659
μ [Debye]			4.53944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05216539	Eh
Dispersion correction	-0.0187087	Eh
Final Single Point Energy	-1067.93437942	Eh
CPCM Dielectric	-0.09233642	Eh
Nuclear Repulsion	1283.62397558	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF94_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496995
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