/15H2O/14H2O/water CONF226

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF226_orca
O	-0.178743	1.878272	2.239819
H	-1.262535	-1.655861	1.637104
H	-2.787184	-0.597310	-0.829050
O	-1.810692	-1.435105	-2.122063
H	-0.975774	-0.964502	-1.947016
O	3.010114	0.227427	-0.401464
H	2.947267	-0.608830	0.122539
H	-1.697749	-2.284134	-1.657147
H	3.824956	0.167130	-0.908881
O	-2.053075	-2.254939	1.631929
H	-2.106826	-2.632742	2.515286
O	-3.257541	-0.227946	-0.052866
H	-3.042638	-0.852379	0.655905
O	2.341278	2.500588	1.119525
H	1.487865	2.282452	1.536758
H	2.600559	1.698651	0.627291
O	-1.278628	-3.689364	-0.511091
H	-1.582736	-3.277119	0.330336
H	-1.759760	-4.517946	-0.596593
O	2.487995	-2.000149	1.015092
H	1.674743	-1.579107	1.349917
H	2.156428	-2.559068	0.278860
O	-2.158815	2.224073	0.524893
H	-1.645980	2.440440	-0.277578
H	-2.528242	1.330177	0.347402
O	1.547839	4.155908	-0.835817
H	1.878875	3.579002	-0.102416
H	1.146694	4.909689	-0.391811
O	0.367601	0.071760	-1.272873
H	0.087028	1.003169	-1.414394
H	1.337641	0.099536	-1.164228
O	1.401692	-3.381389	-1.109669
H	0.469271	-3.545153	-0.863178
H	1.354198	-2.638285	-1.723563
O	-0.467195	2.632179	-1.623200
H	0.278256	3.241647	-1.378713
H	-0.724775	2.858550	-2.522305
O	0.043033	-0.669335	1.393787
H	-0.015186	0.205373	1.840247
H	-0.472761	2.074577	3.134660
H	0.049922	-0.440522	0.439127
H	-0.954354	2.056970	1.640004

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H40	0.962145
O1	H42	0.996636
H2	O10	0.991905
H3	O12	0.979861
O4	H8	0.974553
O4	H5	0.974267
O6	H9	0.961808
O6	H7	0.988865
O10	H11	0.962260
O12	H13	0.968739
O14	H16	0.976025
O14	H15	0.974669
O17	H18	0.985103
O17	H19	0.961949
O20	H22	0.982021
O20	H21	0.975071
O23	H24	0.976614
O23	H25	0.983377
O26	H28	0.962416
O26	H27	0.990092
O29	H31	0.976500
O29	H30	0.982991
O32	H34	0.965052
O32	H33	0.978256
O35	H37	0.962279
O35	H36	0.993440
O38	H41	0.981722
O38	H39	0.983784

Solvation input


CPCM Dielectric	-0.09680486Eh
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	-1068.05129908	Eh
Nuclear Repulsion	1304.74837263	Eh
Electronic Energy	-2372.79967171	Eh
One Electron Energy	-4074.46964116	Eh
Two Electron Energy	1701.66996945	Eh
Potential Energy	-2129.32963303	Eh
Kinetic Energy	1061.27833395	Eh
Virial Ratio	2.00638189

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21019	0.10889	-0.10130
y	-0.22436	-0.02954	-0.25390
z	0.57147	0.07268	0.64415
μ [Debye]			1.77864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05129908	Eh
Dispersion correction	-0.0193728	Eh
Final Single Point Energy	-1067.93402803	Eh
CPCM Dielectric	-0.09680486	Eh
Nuclear Repulsion	1304.74837263	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF226_orca
O	-0.179674	1.880491	2.239136
H	-1.263727	-1.656284	1.637915
H	-2.788377	-0.598086	-0.830605
O	-1.812328	-1.438855	-2.122266
H	-0.978373	-0.966860	-1.947773
O	3.008450	0.226892	-0.404737
H	2.947500	-0.606675	0.123467
H	-1.696968	-2.287313	-1.657337
H	3.822567	0.164975	-0.913422
O	-2.053309	-2.256078	1.632119
H	-2.108680	-2.632572	2.515913
O	-3.259990	-0.228797	-0.055225
H	-3.044409	-0.851920	0.654331
O	2.343730	2.500409	1.118870
H	1.490310	2.283721	1.536529
H	2.600294	1.698997	0.624922
O	-1.277066	-3.691815	-0.509724
H	-1.582861	-3.279624	0.330985
H	-1.758455	-4.520144	-0.596234
O	2.488424	-1.999786	1.014626
H	1.675419	-1.577860	1.349088
H	2.156459	-2.559864	0.279997
O	-2.162211	2.225128	0.524613
H	-1.647722	2.444580	-0.275960
H	-2.527915	1.330535	0.344097
O	1.549253	4.159204	-0.832915
H	1.881547	3.580667	-0.101582
H	1.147074	4.910849	-0.386415
O	0.367818	0.072302	-1.274522
H	0.087728	1.003825	-1.414237
H	1.337836	0.099178	-1.167674
O	1.402550	-3.384474	-1.110064
H	0.470669	-3.545315	-0.860477
H	1.354689	-2.644063	-1.723561
O	-0.465886	2.634370	-1.621463
H	0.279631	3.243330	-1.376697
H	-0.723131	2.862176	-2.520225
O	0.044658	-0.668995	1.394644
H	-0.014076	0.205611	1.841620
H	-0.473217	2.075872	3.134348
H	0.049905	-0.439568	0.439949
H	-0.956077	2.058238	1.640481

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H40	0.962157
O1	H42	0.996385
H2	O10	0.991578
H3	O12	0.979800
O4	H8	0.974345
O4	H5	0.974016
O6	H9	0.961967
O6	H7	0.988710
O10	H11	0.962240
O12	H13	0.968621
O14	H16	0.975741
O14	H15	0.974535
O17	H18	0.984989
O17	H19	0.961950
O20	H22	0.981615
O20	H21	0.975122
O23	H24	0.976614
O23	H25	0.983169
O26	H28	0.962331
O26	H27	0.989936
O29	H31	0.976255
O29	H30	0.982703
O32	H34	0.962745
O32	H33	0.978042
O35	H37	0.962208
O35	H36	0.993246
O38	H41	0.981889
O38	H39	0.983958

Solvation input


CPCM Dielectric	-0.09685315Eh
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	-1068.05118646	Eh
Nuclear Repulsion	1304.27746908	Eh
Electronic Energy	-2372.32865554	Eh
One Electron Energy	-4073.51945759	Eh
Two Electron Energy	1701.19080205	Eh
Potential Energy	-2129.33675546	Eh
Kinetic Energy	1061.28556900	Eh
Virial Ratio	2.00637493

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20909	0.10846	-0.10063
y	-0.21940	-0.03008	-0.24948
z	0.57871	0.07436	0.65307
μ [Debye]			1.79529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05118646	Eh
Dispersion correction	-0.01935702	Eh
Final Single Point Energy	-1067.93405148	Eh
CPCM Dielectric	-0.09685315	Eh
Nuclear Repulsion	1304.27746908	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF226_orca
O	-0.181600	1.886723	2.238113
H	-1.266124	-1.660237	1.640035
H	-2.794205	-0.603038	-0.836886
O	-1.816081	-1.449708	-2.124041
H	-0.983237	-0.976691	-1.950546
O	3.006045	0.227045	-0.412482
H	2.945363	-0.607938	0.112606
H	-1.699001	-2.296099	-1.656310
H	3.816517	0.163115	-0.927162
O	-2.055465	-2.258605	1.633077
H	-2.114495	-2.632915	2.517530
O	-3.263509	-0.229400	-0.062399
H	-3.051093	-0.851700	0.648390
O	2.351058	2.499987	1.118335
H	1.497460	2.284321	1.535074
H	2.604181	1.700666	0.620196
O	-1.273105	-3.698770	-0.505442
H	-1.579484	-3.286615	0.334754
H	-1.754910	-4.526849	-0.592192
O	2.488538	-1.996687	1.016894
H	1.673803	-1.575187	1.348103
H	2.160156	-2.558621	0.283155
O	-2.169741	2.230286	0.523225
H	-1.654927	2.448286	-0.277219
H	-2.535199	1.336045	0.343332
O	1.554884	4.169047	-0.823412
H	1.887483	3.588032	-0.094716
H	1.150628	4.917433	-0.373529
O	0.367643	0.073779	-1.279498
H	0.088804	1.005368	-1.416636
H	1.337388	0.099246	-1.172020
O	1.405871	-3.393728	-1.106952
H	0.474093	-3.555098	-0.859110
H	1.357196	-2.660773	-1.724426
O	-0.461011	2.641992	-1.616271
H	0.282590	3.251147	-1.368485
H	-0.716717	2.874607	-2.514162
O	0.047288	-0.667029	1.396485
H	-0.012072	0.207770	1.843173
H	-0.475509	2.080813	3.133492
H	0.050475	-0.437722	0.441679
H	-0.957944	2.064174	1.640670

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H40	0.962163
O1	H42	0.995559
H2	O10	0.990531
H3	O12	0.979633
O4	H8	0.974093
O4	H5	0.973383
O6	H9	0.962210
O6	H7	0.988229
O10	H11	0.962211
O12	H13	0.968297
O14	H16	0.975258
O14	H15	0.974070
O17	H18	0.984718
O17	H19	0.961965
O20	H22	0.980805
O20	H21	0.975272
O23	H24	0.976354
O23	H25	0.982643
O26	H28	0.962237
O26	H27	0.989545
O29	H31	0.976015
O29	H30	0.982047
O32	H34	0.959618
O32	H33	0.977587
O35	H37	0.962135
O35	H36	0.992678
O38	H41	0.981960
O38	H39	0.984036

Solvation input


CPCM Dielectric	-0.09691108Eh
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	-1068.05082442	Eh
Nuclear Repulsion	1302.83971964	Eh
Electronic Energy	-2370.89054406	Eh
One Electron Energy	-4070.65388890	Eh
Two Electron Energy	1699.76334484	Eh
Potential Energy	-2129.34678125	Eh
Kinetic Energy	1061.29595683	Eh
Virial Ratio	2.00636474

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.22508	0.10671	-0.11836
y	-0.23167	-0.03214	-0.26381
z	0.57227	0.07905	0.65132
μ [Debye]			1.81133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05082442	Eh
Dispersion correction	-0.01930432	Eh
Final Single Point Energy	-1067.93407335	Eh
CPCM Dielectric	-0.09691108	Eh
Nuclear Repulsion	1302.83971964	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF226_orca
O	-0.182438	1.889676	2.237281
H	-1.269350	-1.660131	1.641137
H	-2.795071	-0.604353	-0.839255
O	-1.818253	-1.455929	-2.124626
H	-0.985715	-0.981887	-1.953171
O	3.003787	0.226501	-0.419495
H	2.945570	-0.604036	0.112838
H	-1.699577	-2.301626	-1.655892
H	3.814535	0.160755	-0.933335
O	-2.056668	-2.260378	1.633873
H	-2.115646	-2.633887	2.518648
O	-3.266551	-0.230833	-0.066089
H	-3.053272	-0.851285	0.645900
O	2.354941	2.499378	1.117706
H	1.501131	2.284352	1.533934
H	2.606712	1.700606	0.617890
O	-1.271129	-3.703086	-0.503053
H	-1.578691	-3.290068	0.336175
H	-1.752772	-4.531293	-0.589468
O	2.488529	-1.994817	1.015877
H	1.674214	-1.572061	1.346942
H	2.159514	-2.558859	0.284257
O	-2.174099	2.231716	0.522474
H	-1.657356	2.453114	-0.275708
H	-2.536110	1.336948	0.339320
O	1.557577	4.175228	-0.818000
H	1.891614	3.592438	-0.091404
H	1.153250	4.922053	-0.365513
O	0.365298	0.074207	-1.282126
H	0.087695	1.006298	-1.417385
H	1.335148	0.098715	-1.173941
O	1.407785	-3.401288	-1.106345
H	0.476348	-3.561072	-0.856066
H	1.358892	-2.667857	-1.724737
O	-0.459016	2.647242	-1.612831
H	0.285322	3.255073	-1.364822
H	-0.713783	2.881110	-2.510698
O	0.047378	-0.665711	1.396387
H	-0.011638	0.209275	1.842333
H	-0.476092	2.083610	3.132775
H	0.049407	-0.437124	0.441694
H	-0.959400	2.065797	1.640882

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H40	0.962160
O1	H42	0.995179
H2	O10	0.990060
H3	O12	0.979590
O4	H8	0.974166
O4	H5	0.973259
O6	H9	0.962116
O6	H7	0.988210
O10	H11	0.962192
O12	H13	0.968182
O14	H16	0.975316
O14	H15	0.973896
O17	H18	0.984623
O17	H19	0.961964
O20	H22	0.980644
O20	H21	0.975416
O23	H24	0.976286
O23	H25	0.982450
O26	H28	0.962275
O26	H27	0.989528
O29	H31	0.976173
O29	H30	0.981912
O32	H34	0.960583
O32	H33	0.977622
O35	H37	0.962167
O35	H36	0.992475
O38	H41	0.981680
O38	H39	0.983845

Solvation input


CPCM Dielectric	-0.09702670Eh
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	-1068.05060358	Eh
Nuclear Repulsion	1302.04561870	Eh
Electronic Energy	-2370.09622228	Eh
One Electron Energy	-4069.05715802	Eh
Two Electron Energy	1698.96093574	Eh
Potential Energy	-2129.33799754	Eh
Kinetic Energy	1061.28739395	Eh
Virial Ratio	2.00637265

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21592	0.10801	-0.10791
y	-0.22408	-0.03279	-0.25687
z	0.58371	0.08128	0.66498
μ [Debye]			1.83261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05060358	Eh
Dispersion correction	-0.0192793	Eh
Final Single Point Energy	-1067.93403417	Eh
CPCM Dielectric	-0.0970267	Eh
Nuclear Repulsion	1302.0456187	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF226_orca
O	-0.182427	1.890956	2.236743
H	-1.269930	-1.661736	1.641650
H	-2.795990	-0.606072	-0.840666
O	-1.818338	-1.460235	-2.124770
H	-0.986215	-0.985239	-1.953327
O	3.003329	0.227480	-0.421869
H	2.944806	-0.604701	0.107763
H	-1.699571	-2.305924	-1.655749
H	3.812747	0.162099	-0.937679
O	-2.057627	-2.261194	1.634459
H	-2.116608	-2.634417	2.519367
O	-3.266482	-0.231147	-0.067536
H	-3.054724	-0.851983	0.644515
O	2.357305	2.499299	1.118128
H	1.503235	2.284904	1.534073
H	2.608340	1.700370	0.617863
O	-1.270517	-3.706424	-0.501249
H	-1.578418	-3.292622	0.337445
H	-1.752177	-4.534662	-0.587144
O	2.487753	-1.992746	1.014758
H	1.673455	-1.569737	1.345632
H	2.158747	-2.558796	0.284476
O	-2.175037	2.232593	0.521281
H	-1.657574	2.454000	-0.276357
H	-2.536530	1.337652	0.338295
O	1.559628	4.179455	-0.814445
H	1.894326	3.595567	-0.088924
H	1.156355	4.926246	-0.360839
O	0.363171	0.074404	-1.283225
H	0.086169	1.006888	-1.417322
H	1.333253	0.099074	-1.174858
O	1.409411	-3.406760	-1.104527
H	0.477999	-3.566491	-0.853358
H	1.360181	-2.673196	-1.725584
O	-0.457171	2.650959	-1.611186
H	0.285935	3.259543	-1.361351
H	-0.711502	2.886000	-2.508918
O	0.045621	-0.664225	1.394897
H	-0.013944	0.210368	1.840997
H	-0.476454	2.085136	3.132056
H	0.046516	-0.435536	0.440561
H	-0.959038	2.067389	1.640255

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H40	0.962155
O1	H42	0.995013
H2	O10	0.989883
H3	O12	0.979623
O4	H8	0.974308
O4	H5	0.973367
O6	H9	0.962025
O6	H7	0.988160
O10	H11	0.962204
O12	H13	0.968140
O14	H16	0.975485
O14	H15	0.973864
O17	H18	0.984603
O17	H19	0.961952
O20	H22	0.980800
O20	H21	0.975446
O23	H24	0.976225
O23	H25	0.982385
O26	H28	0.962333
O26	H27	0.989610
O29	H31	0.976428
O29	H30	0.981956
O32	H34	0.962420
O32	H33	0.977818
O35	H37	0.962212
O35	H36	0.992471
O38	H41	0.981355
O38	H39	0.983599

Solvation input


CPCM Dielectric	-0.09705420Eh
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	-1068.05059065	Eh
Nuclear Repulsion	1301.64671920	Eh
Electronic Energy	-2369.69730985	Eh
One Electron Energy	-4068.27091711	Eh
Two Electron Energy	1698.57360726	Eh
Potential Energy	-2129.33302507	Eh
Kinetic Energy	1061.28243442	Eh
Virial Ratio	2.00637734

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21962	0.10829	-0.11133
y	-0.22533	-0.03440	-0.25973
z	0.58262	0.08119	0.66381
μ [Debye]			1.83378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05059065	Eh
Dispersion correction	-0.01926655	Eh
Final Single Point Energy	-1067.93409048	Eh
CPCM Dielectric	-0.0970542	Eh
Nuclear Repulsion	1301.6467192	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF226_orca
O	-0.182319	1.895897	2.234691
H	-1.275753	-1.662094	1.643060
H	-2.797286	-0.612084	-0.844122
O	-1.818647	-1.472573	-2.125266
H	-0.987719	-0.994553	-1.955912
O	2.999264	0.228933	-0.431864
H	2.942539	-0.600228	0.102849
H	-1.699224	-2.316238	-1.652428
H	3.807329	0.161202	-0.949296
O	-2.060316	-2.264936	1.635755
H	-2.119188	-2.635424	2.521856
O	-3.267417	-0.233248	-0.072705
H	-3.056986	-0.851710	0.641694
O	2.364580	2.498247	1.118958
H	1.509727	2.284000	1.532999
H	2.612804	1.701714	0.612958
O	-1.268186	-3.715815	-0.495893
H	-1.575757	-3.300701	0.342098
H	-1.750446	-4.543826	-0.580677
O	2.484895	-1.986756	1.012737
H	1.668405	-1.565859	1.340761
H	2.160554	-2.555331	0.282121
O	-2.178021	2.234524	0.518024
H	-1.658858	2.457032	-0.278067
H	-2.538801	1.339690	0.334245
O	1.566320	4.192062	-0.803138
H	1.901644	3.604816	-0.080631
H	1.161067	4.935821	-0.346129
O	0.356233	0.075837	-1.287217
H	0.082391	1.009667	-1.417698
H	1.326676	0.098878	-1.178552
O	1.413575	-3.420518	-1.099015
H	0.481886	-3.582246	-0.849535
H	1.363546	-2.689307	-1.725888
O	-0.451597	2.662739	-1.605507
H	0.292749	3.268860	-1.354003
H	-0.705396	2.900953	-2.502610
O	0.039933	-0.660583	1.391638
H	-0.016518	0.214372	1.836545
H	-0.476309	2.088762	3.130303
H	0.040565	-0.433616	0.437335
H	-0.959953	2.070246	1.639757

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H40	0.962158
O1	H42	0.994514
H2	O10	0.989450
H3	O12	0.979604
O4	H8	0.974478
O4	H5	0.973460
O6	H9	0.961921
O6	H7	0.988253
O10	H11	0.962238
O12	H13	0.968061
O14	H16	0.975764
O14	H15	0.973707
O17	H18	0.984453
O17	H19	0.961959
O20	H22	0.980956
O20	H21	0.975402
O23	H24	0.976115
O23	H25	0.982174
O26	H28	0.962426
O26	H27	0.989604
O29	H31	0.976780
O29	H30	0.981862
O32	H34	0.964439
O32	H33	0.977978
O35	H37	0.962265
O35	H36	0.992314
O38	H41	0.980922
O38	H39	0.983196

Solvation input


CPCM Dielectric	-0.09716626Eh
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	-1068.05040076	Eh
Nuclear Repulsion	1300.57420614	Eh
Electronic Energy	-2368.62460690	Eh
One Electron Energy	-4066.13511101	Eh
Two Electron Energy	1697.51050411	Eh
Potential Energy	-2129.32480889	Eh
Kinetic Energy	1061.27440813	Eh
Virial Ratio	2.00638477

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21883	0.11061	-0.10823
y	-0.22875	-0.03777	-0.26652
z	0.58318	0.08147	0.66466
μ [Debye]			1.84086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05040076	Eh
Dispersion correction	-0.0192331	Eh
Final Single Point Energy	-1067.93410669	Eh
CPCM Dielectric	-0.09716626	Eh
Nuclear Repulsion	1300.57420614	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF226_orca
O	-0.182337	1.897065	2.233805
H	-1.276224	-1.663415	1.642808
H	-2.797023	-0.614254	-0.844861
O	-1.818217	-1.476465	-2.124872
H	-0.987915	-0.997024	-1.956632
O	2.997528	0.229899	-0.434803
H	2.940569	-0.599640	0.099217
H	-1.697495	-2.319402	-1.651207
H	3.804874	0.161578	-0.953352
O	-2.061032	-2.265841	1.636213
H	-2.119686	-2.635693	2.522593
O	-3.267483	-0.234197	-0.074327
H	-3.058012	-0.851943	0.640924
O	2.366579	2.497747	1.119149
H	1.511367	2.284035	1.532595
H	2.613597	1.701811	0.611759
O	-1.267150	-3.718932	-0.493773
H	-1.576269	-3.302669	0.343058
H	-1.749411	-4.546980	-0.578323
O	2.483936	-1.984615	1.010990
H	1.668178	-1.562503	1.339145
H	2.158029	-2.556587	0.283760
O	-2.178911	2.234469	0.516873
H	-1.658568	2.458768	-0.278011
H	-2.537746	1.339221	0.331719
O	1.568079	4.195585	-0.799494
H	1.904546	3.606932	-0.078789
H	1.163325	4.938261	-0.340341
O	0.354058	0.076578	-1.288826
H	0.081190	1.010710	-1.418178
H	1.324421	0.098966	-1.179913
O	1.414738	-3.424852	-1.097987
H	0.483285	-3.585152	-0.846900
H	1.364370	-2.694590	-1.724908
O	-0.449712	2.666148	-1.603866
H	0.293275	3.272884	-1.350258
H	-0.702991	2.906097	-2.500633
O	0.038270	-0.659749	1.390350
H	-0.018083	0.215168	1.835378
H	-0.476430	2.089824	3.129406
H	0.038056	-0.432844	0.435926
H	-0.959605	2.072239	1.638783

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H40	0.962158
O1	H42	0.994426
H2	O10	0.989386
H3	O12	0.979540
O4	H8	0.974410
O4	H5	0.973432
O6	H9	0.961961
O6	H7	0.988209
O10	H11	0.962237
O12	H13	0.968025
O14	H16	0.975693
O14	H15	0.973652
O17	H18	0.984437
O17	H19	0.961971
O20	H22	0.980934
O20	H21	0.975359
O23	H24	0.976170
O23	H25	0.982097
O26	H28	0.962401
O26	H27	0.989514
O29	H31	0.976713
O29	H30	0.981729
O32	H34	0.963768
O32	H33	0.977929
O35	H37	0.962246
O35	H36	0.992207
O38	H41	0.981026
O38	H39	0.983212

Solvation input


CPCM Dielectric	-0.09721783Eh
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	-1068.05041537	Eh
Nuclear Repulsion	1300.35810201	Eh
Electronic Energy	-2368.40851739	Eh
One Electron Energy	-4065.69918094	Eh
Two Electron Energy	1697.29066355	Eh
Potential Energy	-2129.32774414	Eh
Kinetic Energy	1061.27732877	Eh
Virial Ratio	2.00638201

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21897	0.11109	-0.10788
y	-0.22630	-0.03802	-0.26432
z	0.58757	0.08204	0.66961
μ [Debye]			1.85024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05041537	Eh
Dispersion correction	-0.01922728	Eh
Final Single Point Energy	-1067.93416521	Eh
CPCM Dielectric	-0.09721783	Eh
Nuclear Repulsion	1300.35810201	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF226_orca
O	-0.181783	1.896939	2.232852
H	-1.276588	-1.662535	1.641791
H	-2.795741	-0.614625	-0.844412
O	-1.816534	-1.476698	-2.124013
H	-0.986711	-0.996828	-1.955006
O	2.995467	0.230493	-0.435333
H	2.938599	-0.598891	0.099033
H	-1.695500	-2.319552	-1.650655
H	3.802788	0.161903	-0.954027
O	-2.060534	-2.266540	1.636134
H	-2.118431	-2.635644	2.522860
O	-3.266337	-0.234699	-0.073971
H	-3.057562	-0.852869	0.641095
O	2.366555	2.496974	1.119232
H	1.511055	2.283979	1.532521
H	2.612589	1.701232	0.611435
O	-1.267195	-3.719513	-0.493288
H	-1.575242	-3.302970	0.343825
H	-1.749561	-4.547612	-0.576841
O	2.482550	-1.983296	1.010398
H	1.666026	-1.562351	1.337974
H	2.157658	-2.555817	0.283329
O	-2.177619	2.233668	0.516062
H	-1.656571	2.457964	-0.278452
H	-2.536432	1.338429	0.330763
O	1.568486	4.195518	-0.798202
H	1.904662	3.606745	-0.077735
H	1.164102	4.938034	-0.338692
O	0.352993	0.077559	-1.289473
H	0.079936	1.011569	-1.418508
H	1.323188	0.099845	-1.181522
O	1.414472	-3.424535	-1.096646
H	0.483072	-3.584052	-0.845461
H	1.363788	-2.697113	-1.724425
O	-0.449032	2.667257	-1.603778
H	0.294255	3.273323	-1.349703
H	-0.702196	2.908007	-2.500279
O	0.036789	-0.659946	1.389267
H	-0.019081	0.215013	1.834792
H	-0.475412	2.089529	3.128645
H	0.036569	-0.432669	0.434585
H	-0.959568	2.071417	1.638024

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H40	0.962161
O1	H42	0.994592
H2	O10	0.989659
H3	O12	0.979481
O4	H8	0.974228
O4	H5	0.973368
O6	H9	0.962037
O6	H7	0.988260
O10	H11	0.962223
O12	H13	0.968009
O14	H16	0.975498
O14	H15	0.973681
O17	H18	0.984459
O17	H19	0.961980
O20	H22	0.980798
O20	H21	0.975301
O23	H24	0.976244
O23	H25	0.982108
O26	H28	0.962292
O26	H27	0.989313
O29	H31	0.976437
O29	H30	0.981624
O32	H34	0.962194
O32	H33	0.977776
O35	H37	0.962168
O35	H36	0.992142
O38	H41	0.981363
O38	H39	0.983447

Solvation input


CPCM Dielectric	-0.09717580Eh
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	-1068.05049281	Eh
Nuclear Repulsion	1300.64889564	Eh
Electronic Energy	-2368.69938846	Eh
One Electron Energy	-4066.27602953	Eh
Two Electron Energy	1697.57664107	Eh
Potential Energy	-2129.33537332	Eh
Kinetic Energy	1061.28488051	Eh
Virial Ratio	2.00637493

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21880	0.11155	-0.10725
y	-0.22715	-0.03741	-0.26456
z	0.58804	0.08156	0.66960
μ [Debye]			1.85021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05049281	Eh
Dispersion correction	-0.0192374	Eh
Final Single Point Energy	-1067.93417374	Eh
CPCM Dielectric	-0.0971758	Eh
Nuclear Repulsion	1300.64889564	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF226_orca
O	-0.181783	1.896939	2.232852
H	-1.276588	-1.662535	1.641791
H	-2.795741	-0.614625	-0.844412
O	-1.816534	-1.476698	-2.124013
H	-0.986711	-0.996828	-1.955006
O	2.995467	0.230493	-0.435333
H	2.938599	-0.598891	0.099033
H	-1.695500	-2.319552	-1.650655
H	3.802788	0.161903	-0.954027
O	-2.060534	-2.266540	1.636134
H	-2.118431	-2.635644	2.522860
O	-3.266337	-0.234699	-0.073971
H	-3.057562	-0.852869	0.641095
O	2.366555	2.496974	1.119232
H	1.511055	2.283979	1.532521
H	2.612589	1.701232	0.611435
O	-1.267195	-3.719513	-0.493288
H	-1.575242	-3.302970	0.343825
H	-1.749561	-4.547612	-0.576841
O	2.482550	-1.983296	1.010398
H	1.666026	-1.562351	1.337974
H	2.157658	-2.555817	0.283329
O	-2.177619	2.233668	0.516062
H	-1.656571	2.457964	-0.278452
H	-2.536432	1.338429	0.330763
O	1.568486	4.195518	-0.798202
H	1.904662	3.606745	-0.077735
H	1.164102	4.938034	-0.338692
O	0.352993	0.077559	-1.289473
H	0.079936	1.011569	-1.418508
H	1.323188	0.099845	-1.181522
O	1.414472	-3.424535	-1.096646
H	0.483072	-3.584052	-0.845461
H	1.363788	-2.697113	-1.724425
O	-0.449032	2.667257	-1.603778
H	0.294255	3.273323	-1.349703
H	-0.702196	2.908007	-2.500279
O	0.036789	-0.659946	1.389267
H	-0.019081	0.215013	1.834792
H	-0.475412	2.089529	3.128645
H	0.036569	-0.432669	0.434585
H	-0.959568	2.071417	1.638024

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H40	0.962161
O1	H42	0.994592
H2	O10	0.989659
H3	O12	0.979481
O4	H8	0.974228
O4	H5	0.973368
O6	H9	0.962037
O6	H7	0.988260
O10	H11	0.962223
O12	H13	0.968009
O14	H16	0.975498
O14	H15	0.973681
O17	H18	0.984459
O17	H19	0.961980
O20	H22	0.980798
O20	H21	0.975301
O23	H24	0.976244
O23	H25	0.982108
O26	H28	0.962292
O26	H27	0.989313
O29	H31	0.976437
O29	H30	0.981624
O32	H34	0.962194
O32	H33	0.977776
O35	H37	0.962168
O35	H36	0.992142
O38	H41	0.981363
O38	H39	0.983447

Solvation input


CPCM Dielectric	-0.09718352Eh
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	-1068.05040098	Eh
Nuclear Repulsion	1300.64889564	Eh
Electronic Energy	-2368.69929663	Eh
One Electron Energy	-4066.27475367	Eh
Two Electron Energy	1697.57545704	Eh
Potential Energy	-2129.33371013	Eh
Kinetic Energy	1061.28330915	Eh
Virial Ratio	2.00637633

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21880	0.11196	-0.10684
y	-0.22715	-0.03718	-0.26433
z	0.58804	0.08127	0.66931
μ [Debye]			1.84916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05040098	Eh
Dispersion correction	-0.0192374	Eh
Final Single Point Energy	-1067.93408191	Eh
CPCM Dielectric	-0.09718352	Eh
Nuclear Repulsion	1300.64889564	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF226_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496915
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