/15H2O/14H2O/water CONF59

Title:	/15H2O/14H2O/water CONF59_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496979
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 )

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF59_orca
O	0.125228	0.115099	-1.012499
H	2.029281	-2.067789	0.845503
H	2.337434	0.743036	1.737584
O	-1.883049	-2.745281	-1.526927
H	-2.653616	-3.316785	-1.561481
O	-0.926442	3.455746	0.128689
H	-1.549346	3.131224	-0.553706
H	-1.577151	-2.795978	-0.589845
H	-0.047550	3.267429	-0.239904
O	1.442967	-2.134467	1.622654
H	1.454114	-1.234609	1.998296
O	1.645202	0.557514	2.419902
H	2.077688	0.691227	3.270235
O	3.450337	0.936092	0.456417
H	2.894174	1.499220	-0.113677
H	3.418420	0.051512	0.048962
O	-2.587904	-0.130278	-1.107688
H	-2.455490	-1.066192	-1.380252
H	-2.678397	-0.163590	-0.128787
O	1.362265	-1.796321	-2.561416
H	0.834705	-1.103399	-2.114697
H	0.858854	-2.603613	-2.418075
O	-2.502426	-0.297786	1.595601
H	-3.300919	-0.206798	2.124497
H	-1.902839	0.452478	1.861609
O	-2.649256	2.542012	-1.849995
H	-2.659428	1.581247	-1.684725
H	-3.521490	2.840779	-1.575667
O	-0.897876	1.691433	2.227637
H	0.012489	1.340668	2.260982
H	-0.915762	2.312229	1.465921
O	-1.161983	-2.724969	1.075363
H	-0.214284	-2.512431	1.219410
H	-1.639662	-1.921280	1.347287
O	3.165894	-1.704649	-0.542298
H	2.586098	-1.799254	-1.333027
H	3.849683	-2.375674	-0.630759
O	1.526736	2.425120	-0.948708
H	0.988715	1.607345	-1.042909
H	-0.859192	0.124932	-1.069710
H	1.731733	2.696443	-1.849081
H	0.316664	-0.284943	-0.156171

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	0.964354
O1	H40	0.986130
H2	O10	0.975794
H3	O12	0.989526
O4	H8	0.987049
O4	H5	0.959992
O6	H9	0.971481
O6	H7	0.979279
O10	H11	0.975180
O12	H13	0.963322
O14	H16	0.974433
O14	H15	0.975417
O17	H18	0.983748
O17	H19	0.983639
O20	H21	0.978784
O20	H22	0.962128
O23	H24	0.962082
O23	H25	0.996575
O26	H28	0.961930
O26	H27	0.974929
O29	H30	0.976172
O29	H31	0.982812
O32	H34	0.973671
O32	H33	0.981863
O35	H36	0.985071
O35	H37	0.962116
O38	H41	0.962451
O38	H39	0.983411

Solvation input


CPCM Dielectric	-0.10146118Eh
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	-1068.04760724	Eh
Nuclear Repulsion	1301.92288100	Eh
Electronic Energy	-2369.97048824	Eh
One Electron Energy	-4068.28710726	Eh
Two Electron Energy	1698.31661902	Eh
Potential Energy	-2129.33823231	Eh
Kinetic Energy	1061.29062507	Eh
Virial Ratio	2.00636676

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.66960	0.22439	-0.44521
y	-1.24113	0.04329	-1.19784
z	-0.17950	-0.31453	-0.49403
μ [Debye]			3.48245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04760724	Eh
Dispersion correction	-0.01913106	Eh
Final Single Point Energy	-1067.93472536	Eh
CPCM Dielectric	-0.10146118	Eh
Nuclear Repulsion	1301.922881	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF59_orca
O	0.125254	0.116468	-1.012694
H	2.033457	-2.072287	0.850092
H	2.332887	0.742326	1.736960
O	-1.881205	-2.743315	-1.529138
H	-2.650781	-3.319435	-1.559645
O	-0.924253	3.457114	0.126888
H	-1.548440	3.132197	-0.554254
H	-1.569204	-2.791506	-0.593334
H	-0.046939	3.266053	-0.244158
O	1.444506	-2.136084	1.626076
H	1.454789	-1.234686	1.997939
O	1.642274	0.552534	2.419856
H	2.073594	0.689212	3.269472
O	3.447946	0.933256	0.458217
H	2.893145	1.497015	-0.112605
H	3.415146	0.049485	0.049616
O	-2.588667	-0.130105	-1.107818
H	-2.455339	-1.065784	-1.380296
H	-2.678500	-0.164044	-0.128890
O	1.360962	-1.796659	-2.559365
H	0.834153	-1.101603	-2.114181
H	0.854351	-2.602579	-2.416823
O	-2.501317	-0.297014	1.595712
H	-3.298815	-0.207808	2.126420
H	-1.902414	0.454445	1.860367
O	-2.652047	2.542690	-1.847348
H	-2.660582	1.581841	-1.683813
H	-3.523859	2.840155	-1.570425
O	-0.897664	1.692996	2.225133
H	0.012334	1.341291	2.258654
H	-0.914736	2.314037	1.463432
O	-1.160603	-2.723189	1.072911
H	-0.212366	-2.512256	1.219539
H	-1.637149	-1.918679	1.344996
O	3.161714	-1.710216	-0.538177
H	2.582386	-1.803102	-1.329225
H	3.856506	-2.368632	-0.636216
O	1.527257	2.425871	-0.949589
H	0.988098	1.608573	-1.042972
H	-0.859035	0.125486	-1.070161
H	1.731302	2.696422	-1.850515
H	0.316463	-0.283790	-0.156138

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	0.964601
O1	H40	0.986006
H2	O10	0.976260
H3	O12	0.989603
O4	H8	0.987621
O4	H5	0.961817
O6	H9	0.971524
O6	H7	0.979354
O10	H11	0.975144
O12	H13	0.962583
O14	H16	0.974208
O14	H15	0.975431
O17	H18	0.983624
O17	H19	0.983627
O20	H21	0.979193
O20	H22	0.962538
O23	H24	0.962087
O23	H25	0.996703
O26	H28	0.961888
O26	H27	0.974704
O29	H30	0.976174
O29	H31	0.982940
O32	H34	0.973839
O32	H33	0.982418
O35	H36	0.984889
O35	H37	0.962216
O38	H41	0.962549
O38	H39	0.983559

Solvation input


CPCM Dielectric	-0.10148406Eh
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	-1068.04772250	Eh
Nuclear Repulsion	1302.15328675	Eh
Electronic Energy	-2370.20100925	Eh
One Electron Energy	-4068.74034196	Eh
Two Electron Energy	1698.53933271	Eh
Potential Energy	-2129.33199759	Eh
Kinetic Energy	1061.28427509	Eh
Virial Ratio	2.00637289

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.65579	0.22782	-0.42797
y	-1.22885	0.04642	-1.18243
z	-0.18935	-0.31464	-0.50400
μ [Debye]			3.44348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.0477225	Eh
Dispersion correction	-0.019141	Eh
Final Single Point Energy	-1067.93475151	Eh
CPCM Dielectric	-0.10148406	Eh
Nuclear Repulsion	1302.15328675	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF59_orca
O	0.124701	0.119590	-1.012874
H	2.040375	-2.077106	0.855526
H	2.328752	0.730692	1.738244
O	-1.871315	-2.739326	-1.530652
H	-2.639818	-3.319142	-1.568847
O	-0.920663	3.460811	0.122455
H	-1.545621	3.134381	-0.557411
H	-1.565046	-2.790417	-0.592566
H	-0.044839	3.267286	-0.251583
O	1.450665	-2.140571	1.631952
H	1.460360	-1.238225	2.002509
O	1.634165	0.543875	2.418014
H	2.060288	0.681638	3.269339
O	3.441438	0.929771	0.461094
H	2.888152	1.492493	-0.112075
H	3.409345	0.046407	0.051966
O	-2.590207	-0.130669	-1.108237
H	-2.454039	-1.066111	-1.380101
H	-2.678871	-0.164964	-0.129255
O	1.356858	-1.796986	-2.554456
H	0.831460	-1.099734	-2.109970
H	0.845739	-2.600856	-2.413705
O	-2.497921	-0.295627	1.595866
H	-3.293652	-0.208878	2.129642
H	-1.899492	0.457422	1.858139
O	-2.659157	2.543612	-1.840921
H	-2.666347	1.582758	-1.679061
H	-3.529660	2.840527	-1.559390
O	-0.897995	1.697600	2.218435
H	0.011136	1.343703	2.252427
H	-0.913339	2.318553	1.456349
O	-1.153093	-2.717975	1.069496
H	-0.204877	-2.505748	1.218346
H	-1.630653	-1.913505	1.340937
O	3.157216	-1.718075	-0.533055
H	2.575742	-1.810245	-1.322543
H	3.863186	-2.363060	-0.641312
O	1.525193	2.428219	-0.952523
H	0.989792	1.608347	-1.046664
H	-0.859385	0.128666	-1.069690
H	1.730218	2.698030	-1.853576
H	0.315802	-0.280461	-0.155901

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	0.964864
O1	H40	0.985767
H2	O10	0.977048
H3	O12	0.989666
O4	H8	0.988138
O4	H5	0.963453
O6	H9	0.971815
O6	H7	0.979463
O10	H11	0.975518
O12	H13	0.961932
O14	H16	0.974037
O14	H15	0.975348
O17	H18	0.983618
O17	H19	0.983587
O20	H21	0.979679
O20	H22	0.962944
O23	H24	0.962097
O23	H25	0.996989
O26	H28	0.961870
O26	H27	0.974418
O29	H30	0.976175
O29	H31	0.983155
O32	H34	0.974123
O32	H33	0.983011
O35	H36	0.984834
O35	H37	0.962351
O38	H41	0.962668
O38	H39	0.983721

Solvation input


CPCM Dielectric	-0.10159593Eh
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	-1068.04795278	Eh
Nuclear Repulsion	1302.79545433	Eh
Electronic Energy	-2370.84340711	Eh
One Electron Energy	-4070.02969424	Eh
Two Electron Energy	1699.18628714	Eh
Potential Energy	-2129.33177125	Eh
Kinetic Energy	1061.28381848	Eh
Virial Ratio	2.00637354

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.64513	0.23509	-0.41004
y	-1.22860	0.05324	-1.17536
z	-0.19928	-0.31427	-0.51355
μ [Debye]			3.42280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04795278	Eh
Dispersion correction	-0.01916287	Eh
Final Single Point Energy	-1067.93478775	Eh
CPCM Dielectric	-0.10159593	Eh
Nuclear Repulsion	1302.79545433	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF59_orca
O	0.123843	0.124298	-1.013487
H	2.052535	-2.089999	0.867810
H	2.315736	0.720472	1.738168
O	-1.857420	-2.732953	-1.535075
H	-2.620281	-3.320816	-1.576350
O	-0.913296	3.467883	0.114032
H	-1.542637	3.140529	-0.561664
H	-1.551561	-2.783381	-0.596081
H	-0.040457	3.268274	-0.265485
O	1.459949	-2.151051	1.643367
H	1.465368	-1.245703	2.008733
O	1.620185	0.527012	2.415540
H	2.040131	0.669471	3.268996
O	3.430733	0.920928	0.467360
H	2.883139	1.486698	-0.108115
H	3.396766	0.039153	0.055057
O	-2.593226	-0.131059	-1.109123
H	-2.450235	-1.065585	-1.381363
H	-2.679819	-0.166730	-0.130101
O	1.350082	-1.799297	-2.544827
H	0.828694	-1.096536	-2.103208
H	0.829216	-2.597683	-2.407049
O	-2.491276	-0.292906	1.595850
H	-3.284088	-0.212688	2.135056
H	-1.897063	0.466019	1.852615
O	-2.672498	2.546366	-1.829596
H	-2.675544	1.585024	-1.671402
H	-3.540301	2.840721	-1.536926
O	-0.898230	1.706181	2.206809
H	0.008413	1.345750	2.241375
H	-0.909385	2.326860	1.443891
O	-1.140874	-2.708405	1.061150
H	-0.191724	-2.502132	1.217163
H	-1.615654	-1.902737	1.334969
O	3.148866	-1.732879	-0.522928
H	2.566504	-1.819784	-1.312509
H	3.876267	-2.351518	-0.652478
O	1.523791	2.430694	-0.958330
H	0.987233	1.611200	-1.051244
H	-0.860012	0.133287	-1.070718
H	1.728731	2.698248	-1.860171
H	0.313964	-0.274516	-0.155545

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	0.965020
O1	H40	0.985559
H2	O10	0.977944
H3	O12	0.989975
O4	H8	0.988839
O4	H5	0.963973
O6	H9	0.972484
O6	H7	0.979692
O10	H11	0.976308
O12	H13	0.961788
O14	H16	0.973999
O14	H15	0.975257
O17	H18	0.983819
O17	H19	0.983491
O20	H21	0.980176
O20	H22	0.963174
O23	H24	0.962148
O23	H25	0.997489
O26	H28	0.961968
O26	H27	0.974276
O29	H30	0.976272
O29	H31	0.983570
O32	H34	0.974420
O32	H33	0.983755
O35	H36	0.984955
O35	H37	0.963644
O38	H41	0.962758
O38	H39	0.983920

Solvation input


CPCM Dielectric	-0.10159302Eh
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	-1068.04828350	Eh
Nuclear Repulsion	1303.79740522	Eh
Electronic Energy	-2371.84568873	Eh
One Electron Energy	-4072.02778216	Eh
Two Electron Energy	1700.18209344	Eh
Potential Energy	-2129.32719856	Eh
Kinetic Energy	1061.27891505	Eh
Virial Ratio	2.00637850

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62204	0.24622	-0.37582
y	-1.20503	0.06232	-1.14271
z	-0.21480	-0.31356	-0.52836
μ [Debye]			3.33954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.0482835	Eh
Dispersion correction	-0.01919928	Eh
Final Single Point Energy	-1067.93481772	Eh
CPCM Dielectric	-0.10159302	Eh
Nuclear Repulsion	1303.79740522	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF59_orca
O	0.123435	0.124611	-1.013563
H	2.052792	-2.092956	0.869074
H	2.313743	0.720242	1.738379
O	-1.857170	-2.732498	-1.535967
H	-2.618302	-3.321084	-1.573397
O	-0.912638	3.469414	0.112443
H	-1.543287	3.141991	-0.561892
H	-1.547345	-2.780903	-0.598274
H	-0.039719	3.269674	-0.266689
O	1.461392	-2.154423	1.645118
H	1.464408	-1.248522	2.009324
O	1.618105	0.525573	2.415429
H	2.037861	0.668294	3.269349
O	3.429211	0.920165	0.467904
H	2.882707	1.486233	-0.108132
H	3.396126	0.037925	0.056122
O	-2.593626	-0.130860	-1.109751
H	-2.450453	-1.065283	-1.382433
H	-2.679895	-0.166413	-0.130724
O	1.349905	-1.799708	-2.543604
H	0.828739	-1.096870	-2.102380
H	0.829004	-2.597685	-2.405918
O	-2.490014	-0.292539	1.595119
H	-3.282241	-0.213331	2.135242
H	-1.896361	0.466887	1.851623
O	-2.675139	2.547466	-1.828049
H	-2.676639	1.585809	-1.670716
H	-3.542239	2.840470	-1.531966
O	-0.898470	1.707760	2.205300
H	0.007731	1.346173	2.240057
H	-0.909090	2.328510	1.442411
O	-1.138888	-2.707596	1.059738
H	-0.189645	-2.503887	1.217469
H	-1.613011	-1.901936	1.334387
O	3.150341	-1.731928	-0.523609
H	2.566386	-1.820731	-1.311919
H	3.874305	-2.352418	-0.651335
O	1.523471	2.430879	-0.959753
H	0.987159	1.611236	-1.052255
H	-0.860432	0.134150	-1.071299
H	1.729156	2.697943	-1.861500
H	0.313179	-0.273123	-0.155204

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	0.964871
O1	H40	0.985606
H2	O10	0.977638
H3	O12	0.990053
O4	H8	0.988738
O4	H5	0.962890
O6	H9	0.972432
O6	H7	0.979618
O10	H11	0.976377
O12	H13	0.962156
O14	H16	0.974170
O14	H15	0.975150
O17	H18	0.983870
O17	H19	0.983463
O20	H21	0.979936
O20	H22	0.962841
O23	H24	0.962097
O23	H25	0.997470
O26	H28	0.961966
O26	H27	0.974443
O29	H30	0.976296
O29	H31	0.983587
O32	H34	0.974327
O32	H33	0.983585
O35	H36	0.985049
O35	H37	0.962001
O38	H41	0.962693
O38	H39	0.983871

Solvation input


CPCM Dielectric	-0.10157036Eh
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	-1068.04827562	Eh
Nuclear Repulsion	1303.80086542	Eh
Electronic Energy	-2371.84914104	Eh
One Electron Energy	-4072.01973580	Eh
Two Electron Energy	1700.17059476	Eh
Potential Energy	-2129.33052016	Eh
Kinetic Energy	1061.28224454	Eh
Virial Ratio	2.00637534

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62027	0.24546	-0.37480
y	-1.20879	0.06087	-1.14791
z	-0.20485	-0.31292	-0.51777
μ [Debye]			3.33960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04827562	Eh
Dispersion correction	-0.01920026	Eh
Final Single Point Energy	-1067.93483494	Eh
CPCM Dielectric	-0.10157036	Eh
Nuclear Repulsion	1303.80086542	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF59_orca
O	0.123435	0.124611	-1.013563
H	2.052792	-2.092956	0.869074
H	2.313743	0.720242	1.738379
O	-1.857170	-2.732498	-1.535967
H	-2.618302	-3.321084	-1.573397
O	-0.912638	3.469414	0.112443
H	-1.543287	3.141991	-0.561892
H	-1.547345	-2.780903	-0.598274
H	-0.039719	3.269674	-0.266689
O	1.461392	-2.154423	1.645118
H	1.464408	-1.248522	2.009324
O	1.618105	0.525573	2.415429
H	2.037861	0.668294	3.269349
O	3.429211	0.920165	0.467904
H	2.882707	1.486233	-0.108132
H	3.396126	0.037925	0.056122
O	-2.593626	-0.130860	-1.109751
H	-2.450453	-1.065283	-1.382433
H	-2.679895	-0.166413	-0.130724
O	1.349905	-1.799708	-2.543604
H	0.828739	-1.096870	-2.102380
H	0.829004	-2.597685	-2.405918
O	-2.490014	-0.292539	1.595119
H	-3.282241	-0.213331	2.135242
H	-1.896361	0.466887	1.851623
O	-2.675139	2.547466	-1.828049
H	-2.676639	1.585809	-1.670716
H	-3.542239	2.840470	-1.531966
O	-0.898470	1.707760	2.205300
H	0.007731	1.346173	2.240057
H	-0.909090	2.328510	1.442411
O	-1.138888	-2.707596	1.059738
H	-0.189645	-2.503887	1.217469
H	-1.613011	-1.901936	1.334387
O	3.150341	-1.731928	-0.523609
H	2.566386	-1.820731	-1.311919
H	3.874305	-2.352418	-0.651335
O	1.523471	2.430879	-0.959753
H	0.987159	1.611236	-1.052255
H	-0.860432	0.134150	-1.071299
H	1.729156	2.697943	-1.861500
H	0.313179	-0.273123	-0.155204

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	0.964871
O1	H40	0.985606
H2	O10	0.977638
H3	O12	0.990053
O4	H8	0.988738
O4	H5	0.962890
O6	H9	0.972432
O6	H7	0.979618
O10	H11	0.976377
O12	H13	0.962156
O14	H16	0.974170
O14	H15	0.975150
O17	H18	0.983870
O17	H19	0.983463
O20	H21	0.979936
O20	H22	0.962841
O23	H24	0.962097
O23	H25	0.997470
O26	H28	0.961966
O26	H27	0.974443
O29	H30	0.976296
O29	H31	0.983587
O32	H34	0.974327
O32	H33	0.983585
O35	H36	0.985049
O35	H37	0.962001
O38	H41	0.962693
O38	H39	0.983871

Solvation input


CPCM Dielectric	-0.10157090Eh
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	-1068.04826301	Eh
Nuclear Repulsion	1303.80086542	Eh
Electronic Energy	-2371.84912843	Eh
One Electron Energy	-4072.01921842	Eh
Two Electron Energy	1700.17008998	Eh
Potential Energy	-2129.32965103	Eh
Kinetic Energy	1061.28138801	Eh
Virial Ratio	2.00637614

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62027	0.24559	-0.37467
y	-1.20879	0.06073	-1.14806
z	-0.20485	-0.31303	-0.51788
μ [Debye]			3.33994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04826301	Eh
Dispersion correction	-0.01920026	Eh
Final Single Point Energy	-1067.93482234	Eh
CPCM Dielectric	-0.1015709	Eh
Nuclear Repulsion	1303.80086542	Eh

Report data

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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