/15H2O/14H2O/water CONF85

Title:	/15H2O/14H2O/water CONF85_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496991
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 CONF85_orca
O	-0.233838	-0.832702	3.318500
H	2.955554	3.275462	2.203713
H	2.052014	-1.461025	-2.071032
O	-1.015346	-3.021974	-0.720405
H	-0.515148	-2.361480	-0.193619
O	-3.254896	0.269486	0.296330
H	-2.411558	0.784545	0.302239
H	-0.392460	-3.308559	-1.395636
H	-3.960375	0.917075	0.392025
O	2.768701	2.347907	2.028617
H	1.852393	2.210044	2.360206
O	1.578826	-1.819164	-2.849366
H	2.196042	-1.725264	-3.581508
O	-2.721381	-1.449278	2.394865
H	-2.508123	-2.260553	1.921682
H	-2.949948	-0.814379	1.684042
O	-0.831980	1.367665	0.390399
H	-0.459181	1.786311	-0.417997
H	-0.390555	0.487647	0.434173
O	2.723330	-0.760659	-0.591086
H	3.536241	-1.120893	-0.223705
H	2.844315	0.228007	-0.628040
O	0.334511	-1.079322	0.622778
H	0.343990	-1.108129	1.599359
H	1.262870	-0.998960	0.309792
O	-0.393362	0.079409	-3.234817
H	-1.186095	-0.308508	-2.803013
H	0.309131	-0.593965	-3.118113
O	0.217588	1.978885	2.876970
H	0.146308	1.072270	3.217673
H	-0.190391	1.911727	1.990497
O	-2.555360	-1.149850	-2.057813
H	-2.892020	-0.612101	-1.320434
H	-2.054179	-1.865894	-1.615336
O	0.372790	2.203154	-1.874068
H	0.093591	1.420856	-2.425684
H	0.052361	2.985110	-2.334632
O	2.892360	1.868240	-0.652207
H	2.793655	2.090660	0.299650
H	0.012181	-1.479264	3.986937
H	2.037604	2.081362	-1.068974
H	-1.166202	-1.037484	3.075183

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	0.961965
O1	H42	0.985110
H2	O10	0.962253
H3	O12	0.978762
O4	H5	0.981812
O4	H8	0.962317
O6	H7	0.988200
O6	H9	0.962408
O10	H11	0.984164
O12	H13	0.962187
O14	H16	0.980107
O14	H15	0.963093
O17	H19	0.985497
O17	H18	0.983742
O20	H21	0.962061
O20	H22	0.996726
O23	H25	0.982990
O23	H24	0.977052
O26	H27	0.982527
O26	H28	0.980076
O29	H30	0.971139
O29	H31	0.978157
O32	H34	0.979636
O32	H33	0.972750
O35	H37	0.962418
O35	H36	0.997107
O38	H39	0.982469
O38	H41	0.974538

Solvation input


CPCM Dielectric	-0.09415854Eh
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	-1068.04709485	Eh
Nuclear Repulsion	1295.40518303	Eh
Electronic Energy	-2363.45227788	Eh
One Electron Energy	-4056.51132698	Eh
Two Electron Energy	1693.05904910	Eh
Potential Energy	-2129.35574145	Eh
Kinetic Energy	1061.30864659	Eh
Virial Ratio	2.00634919

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.37184	0.09684	1.46868
y	0.15900	-0.07335	0.08565
z	0.56772	0.32459	0.89231
μ [Debye]			4.37350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04709485	Eh
Dispersion correction	-0.01865239	Eh
Final Single Point Energy	-1067.93392812	Eh
CPCM Dielectric	-0.09415854	Eh
Nuclear Repulsion	1295.40518303	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF85_orca
O	-0.232458	-0.834386	3.317835
H	2.944383	3.281784	2.193530
H	2.052849	-1.460147	-2.069365
O	-1.015298	-3.020996	-0.722286
H	-0.515822	-2.361667	-0.193415
O	-3.254606	0.270354	0.295410
H	-2.410976	0.785186	0.304643
H	-0.391360	-3.304378	-1.397772
H	-3.960423	0.917813	0.389937
O	2.770401	2.350475	2.028138
H	1.854556	2.204133	2.359431
O	1.579054	-1.819520	-2.846967
H	2.195775	-1.723694	-3.578867
O	-2.721083	-1.447938	2.395091
H	-2.508475	-2.259874	1.923352
H	-2.949524	-0.813388	1.683935
O	-0.831617	1.366812	0.390640
H	-0.458963	1.785553	-0.417882
H	-0.390705	0.486260	0.432391
O	2.724758	-0.762596	-0.589398
H	3.537458	-1.123326	-0.221735
H	2.844786	0.226557	-0.623644
O	0.335143	-1.080941	0.623313
H	0.344181	-1.109205	1.599958
H	1.263498	-0.999863	0.310335
O	-0.392459	0.079955	-3.233540
H	-1.185991	-0.307882	-2.803000
H	0.309890	-0.593270	-3.115100
O	0.218420	1.977837	2.875534
H	0.146914	1.071313	3.216362
H	-0.190946	1.909841	1.989846
O	-2.555698	-1.148252	-2.058155
H	-2.892842	-0.610235	-1.321129
H	-2.054617	-1.864052	-1.614973
O	0.373315	2.202791	-1.874204
H	0.089614	1.421757	-2.425494
H	0.051923	2.986226	-2.331249
O	2.891451	1.865808	-0.653975
H	2.796489	2.091531	0.298256
H	0.012912	-1.482291	3.985092
H	2.035595	2.079432	-1.068077
H	-1.165573	-1.037001	3.075302

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	0.961883
O1	H42	0.985180
H2	O10	0.961749
H3	O12	0.978926
O4	H5	0.981782
O4	H8	0.962229
O6	H7	0.988357
O6	H9	0.962453
O10	H11	0.984857
O12	H13	0.961876
O14	H16	0.980093
O14	H15	0.962798
O17	H19	0.985656
O17	H18	0.983831
O20	H21	0.962176
O20	H22	0.996997
O23	H25	0.983042
O23	H24	0.977096
O26	H27	0.982586
O26	H28	0.980079
O29	H30	0.971114
O29	H31	0.978083
O32	H34	0.979726
O32	H33	0.972798
O35	H37	0.962265
O35	H36	0.997207
O38	H39	0.983215
O38	H41	0.974477

Solvation input


CPCM Dielectric	-0.09419294Eh
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	-1068.04711700	Eh
Nuclear Repulsion	1295.52734594	Eh
Electronic Energy	-2363.57446294	Eh
One Electron Energy	-4056.73856050	Eh
Two Electron Energy	1693.16409756	Eh
Potential Energy	-2129.35404073	Eh
Kinetic Energy	1061.30692373	Eh
Virial Ratio	2.00635084

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.35339	0.09545	1.44884
y	0.16506	-0.07234	0.09272
z	0.57083	0.32527	0.89609
μ [Debye]			4.33651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.047117	Eh
Dispersion correction	-0.01865817	Eh
Final Single Point Energy	-1067.93391682	Eh
CPCM Dielectric	-0.09419294	Eh
Nuclear Repulsion	1295.52734594	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF85_orca
O	-0.229731	-0.838662	3.316469
H	2.934983	3.290161	2.175753
H	2.054043	-1.462672	-2.062887
O	-1.015657	-3.017709	-0.726231
H	-0.515759	-2.360645	-0.194983
O	-3.255131	0.271649	0.295094
H	-2.410161	0.784762	0.301465
H	-0.390839	-3.297349	-1.402401
H	-3.960002	0.920527	0.387252
O	2.767345	2.355690	2.024880
H	1.851244	2.210248	2.357568
O	1.578794	-1.817910	-2.841910
H	2.197155	-1.720142	-3.571801
O	-2.720722	-1.445393	2.396294
H	-2.509134	-2.258098	1.926125
H	-2.948910	-0.810753	1.685285
O	-0.832433	1.363972	0.391715
H	-0.458951	1.784087	-0.415867
H	-0.389228	0.484284	0.431773
O	2.727392	-0.766185	-0.584582
H	3.541052	-1.124647	-0.216484
H	2.845528	0.223505	-0.624731
O	0.336487	-1.083707	0.624568
H	0.343991	-1.111720	1.601383
H	1.265215	-1.003418	0.312351
O	-0.391866	0.082825	-3.229795
H	-1.186011	-0.304581	-2.799775
H	0.309848	-0.591061	-3.110921
O	0.217643	1.974104	2.873803
H	0.150087	1.066587	3.212589
H	-0.190020	1.904357	1.987430
O	-2.557249	-1.144127	-2.058640
H	-2.894106	-0.606685	-1.320902
H	-2.055319	-1.859941	-1.616126
O	0.372514	2.203391	-1.871618
H	0.092881	1.421023	-2.423802
H	0.048804	2.986497	-2.327164
O	2.890248	1.861062	-0.655611
H	2.792132	2.085865	0.297200
H	0.015860	-1.488376	3.981785
H	2.035422	2.075510	-1.071629
H	-1.163532	-1.039763	3.075118

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	0.961815
O1	H42	0.985229
H2	O10	0.961302
H3	O12	0.979251
O4	H5	0.981761
O4	H8	0.962186
O6	H7	0.988585
O6	H9	0.962486
O10	H11	0.985432
O12	H13	0.961598
O14	H16	0.979985
O14	H15	0.962454
O17	H19	0.985843
O17	H18	0.983958
O20	H21	0.962306
O20	H22	0.997524
O23	H25	0.983088
O23	H24	0.977245
O26	H27	0.982684
O26	H28	0.980131
O29	H30	0.971044
O29	H31	0.978116
O32	H34	0.979868
O32	H33	0.972920
O35	H37	0.962063
O35	H36	0.997598
O38	H39	0.983876
O38	H41	0.974570

Solvation input


CPCM Dielectric	-0.09425955Eh
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	-1068.04725203	Eh
Nuclear Repulsion	1295.95737017	Eh
Electronic Energy	-2364.00462221	Eh
One Electron Energy	-4057.58040569	Eh
Two Electron Energy	1693.57578348	Eh
Potential Energy	-2129.35504584	Eh
Kinetic Energy	1061.30779381	Eh
Virial Ratio	2.00635014

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.35758	0.09396	1.45154
y	0.16611	-0.07161	0.09450
z	0.55330	0.32652	0.87982
μ [Debye]			4.32105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04725203	Eh
Dispersion correction	-0.01867389	Eh
Final Single Point Energy	-1067.93393907	Eh
CPCM Dielectric	-0.09425955	Eh
Nuclear Repulsion	1295.95737017	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF85_orca
O	-0.225649	-0.845121	3.314129
H	2.919234	3.303131	2.156534
H	2.055618	-1.461525	-2.054768
O	-1.016199	-3.012932	-0.732067
H	-0.515973	-2.357719	-0.198601
O	-3.254721	0.274003	0.293436
H	-2.408876	0.786084	0.303477
H	-0.390840	-3.288833	-1.409415
H	-3.959394	0.923242	0.384181
O	2.762035	2.365221	2.014652
H	1.847598	2.213736	2.349402
O	1.579599	-1.816611	-2.833638
H	2.198471	-1.717290	-3.563165
O	-2.720260	-1.441502	2.397912
H	-2.510630	-2.255765	1.929499
H	-2.949410	-0.807851	1.686517
O	-0.831665	1.359782	0.392759
H	-0.457979	1.780088	-0.414786
H	-0.389062	0.479689	0.431327
O	2.731564	-0.771094	-0.577927
H	3.545108	-1.129466	-0.209617
H	2.848362	0.219074	-0.617970
O	0.338774	-1.087337	0.625812
H	0.343984	-1.115260	1.602931
H	1.268168	-1.008460	0.315271
O	-0.390134	0.085480	-3.225193
H	-1.185674	-0.301334	-2.796917
H	0.311317	-0.588234	-3.103495
O	0.220173	1.968327	2.870442
H	0.151968	1.061344	3.210619
H	-0.191660	1.897707	1.985646
O	-2.558695	-1.138123	-2.059533
H	-2.895131	-0.601103	-1.321103
H	-2.057204	-1.854707	-1.617631
O	0.372089	2.203581	-1.868581
H	0.088747	1.422194	-2.421266
H	0.047963	2.988803	-2.320202
O	2.888284	1.853471	-0.659662
H	2.792153	2.084459	0.291840
H	0.019600	-1.497022	3.977536
H	2.032784	2.067707	-1.074895
H	-1.160588	-1.043098	3.074425

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	0.961889
O1	H42	0.985273
H2	O10	0.961518
H3	O12	0.979448
O4	H5	0.981894
O4	H8	0.962287
O6	H7	0.988828
O6	H9	0.962450
O10	H11	0.985495
O12	H13	0.961809
O14	H16	0.979850
O14	H15	0.962486
O17	H19	0.985875
O17	H18	0.984087
O20	H21	0.962256
O20	H22	0.997837
O23	H25	0.983072
O23	H24	0.977532
O26	H27	0.982817
O26	H28	0.980171
O29	H30	0.971077
O29	H31	0.978498
O32	H34	0.979930
O32	H33	0.973067
O35	H37	0.962077
O35	H36	0.998153
O38	H39	0.983846
O38	H41	0.974780

Solvation input


CPCM Dielectric	-0.09420363Eh
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	-1068.04745668	Eh
Nuclear Repulsion	1296.67160095	Eh
Electronic Energy	-2364.71905763	Eh
One Electron Energy	-4059.00702423	Eh
Two Electron Energy	1694.28796660	Eh
Potential Energy	-2129.35655434	Eh
Kinetic Energy	1061.30909766	Eh
Virial Ratio	2.00634910

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.33865	0.09080	1.42945
y	0.17088	-0.07010	0.10078
z	0.55792	0.33070	0.88863
μ [Debye]			4.28588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04745668	Eh
Dispersion correction	-0.01869601	Eh
Final Single Point Energy	-1067.93396097	Eh
CPCM Dielectric	-0.09420363	Eh
Nuclear Repulsion	1296.67160095	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF85_orca
O	-0.222776	-0.851001	3.312355
H	2.901944	3.317084	2.138648
H	2.056527	-1.464615	-2.046244
O	-1.017017	-3.008987	-0.737877
H	-0.517271	-2.355464	-0.201454
O	-3.255255	0.275431	0.293746
H	-2.407962	0.785338	0.302652
H	-0.391603	-3.282141	-1.416375
H	-3.958120	0.926731	0.383247
O	2.756794	2.375191	2.005733
H	1.844520	2.213922	2.341944
O	1.581070	-1.814590	-2.827853
H	2.201235	-1.714308	-3.556530
O	-2.720730	-1.439490	2.400207
H	-2.513005	-2.253814	1.930541
H	-2.948822	-0.805075	1.689240
O	-0.830724	1.354839	0.393668
H	-0.456270	1.777205	-0.412635
H	-0.388313	0.474732	0.432308
O	2.734755	-0.775258	-0.571966
H	3.548999	-1.131405	-0.203374
H	2.850133	0.215025	-0.616416
O	0.340270	-1.090903	0.626689
H	0.343788	-1.119092	1.604073
H	1.270191	-1.010778	0.318105
O	-0.388377	0.087741	-3.221280
H	-1.185702	-0.297885	-2.794906
H	0.312137	-0.586648	-3.098020
O	0.220465	1.964694	2.869122
H	0.157439	1.057116	3.209097
H	-0.189958	1.892700	1.983391
O	-2.559841	-1.132089	-2.060030
H	-2.896246	-0.596247	-1.320572
H	-2.058815	-1.849730	-1.619357
O	0.371520	2.204025	-1.864146
H	0.088663	1.422765	-2.417969
H	0.047321	2.989714	-2.315172
O	2.887333	1.847536	-0.662488
H	2.791012	2.081842	0.287856
H	0.021659	-1.505277	3.973879
H	2.032083	2.062265	-1.078580
H	-1.159257	-1.044212	3.074540

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	0.961998
O1	H42	0.985334
H2	O10	0.962236
H3	O12	0.979517
O4	H5	0.982134
O4	H8	0.962349
O6	H7	0.988934
O6	H9	0.962404
O10	H11	0.985540
O12	H13	0.962097
O14	H16	0.979787
O14	H15	0.962735
O17	H19	0.985804
O17	H18	0.984243
O20	H21	0.962130
O20	H22	0.997972
O23	H25	0.983055
O23	H24	0.977797
O26	H27	0.982970
O26	H28	0.980160
O29	H30	0.971212
O29	H31	0.978851
O32	H34	0.979912
O32	H33	0.973187
O35	H37	0.962204
O35	H36	0.998547
O38	H39	0.983530
O38	H41	0.975035

Solvation input


CPCM Dielectric	-0.09420561Eh
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	-1068.04760667	Eh
Nuclear Repulsion	1297.18066031	Eh
Electronic Energy	-2365.22826699	Eh
One Electron Energy	-4060.01468800	Eh
Two Electron Energy	1694.78642102	Eh
Potential Energy	-2129.35503938	Eh
Kinetic Energy	1061.30743271	Eh
Virial Ratio	2.00635082

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.33289	0.08981	1.42269
y	0.17103	-0.06910	0.10192
z	0.54949	0.33373	0.88323
μ [Debye]			4.26426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04760667	Eh
Dispersion correction	-0.01871438	Eh
Final Single Point Energy	-1067.93397793	Eh
CPCM Dielectric	-0.09420561	Eh
Nuclear Repulsion	1297.18066031	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF85_orca
O	-0.222776	-0.851001	3.312355
H	2.901944	3.317084	2.138648
H	2.056527	-1.464615	-2.046244
O	-1.017017	-3.008987	-0.737877
H	-0.517271	-2.355464	-0.201454
O	-3.255255	0.275431	0.293746
H	-2.407962	0.785338	0.302652
H	-0.391603	-3.282141	-1.416375
H	-3.958120	0.926731	0.383247
O	2.756794	2.375191	2.005733
H	1.844520	2.213922	2.341944
O	1.581070	-1.814590	-2.827853
H	2.201235	-1.714308	-3.556530
O	-2.720730	-1.439490	2.400207
H	-2.513005	-2.253814	1.930541
H	-2.948822	-0.805075	1.689240
O	-0.830724	1.354839	0.393668
H	-0.456270	1.777205	-0.412635
H	-0.388313	0.474732	0.432308
O	2.734755	-0.775258	-0.571966
H	3.548999	-1.131405	-0.203374
H	2.850133	0.215025	-0.616416
O	0.340270	-1.090903	0.626689
H	0.343788	-1.119092	1.604073
H	1.270191	-1.010778	0.318105
O	-0.388377	0.087741	-3.221280
H	-1.185702	-0.297885	-2.794906
H	0.312137	-0.586648	-3.098020
O	0.220465	1.964694	2.869122
H	0.157439	1.057116	3.209097
H	-0.189958	1.892700	1.983391
O	-2.559841	-1.132089	-2.060030
H	-2.896246	-0.596247	-1.320572
H	-2.058815	-1.849730	-1.619357
O	0.371520	2.204025	-1.864146
H	0.088663	1.422765	-2.417969
H	0.047321	2.989714	-2.315172
O	2.887333	1.847536	-0.662488
H	2.791012	2.081842	0.287856
H	0.021659	-1.505277	3.973879
H	2.032083	2.062265	-1.078580
H	-1.159257	-1.044212	3.074540

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	0.961998
O1	H42	0.985334
H2	O10	0.962236
H3	O12	0.979517
O4	H5	0.982134
O4	H8	0.962349
O6	H7	0.988934
O6	H9	0.962404
O10	H11	0.985540
O12	H13	0.962097
O14	H16	0.979787
O14	H15	0.962735
O17	H19	0.985804
O17	H18	0.984243
O20	H21	0.962130
O20	H22	0.997972
O23	H25	0.983055
O23	H24	0.977797
O26	H27	0.982970
O26	H28	0.980160
O29	H30	0.971212
O29	H31	0.978851
O32	H34	0.979912
O32	H33	0.973187
O35	H37	0.962204
O35	H36	0.998547
O38	H39	0.983530
O38	H41	0.975035

Solvation input


CPCM Dielectric	-0.09420537Eh
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	-1068.04760907	Eh
Nuclear Repulsion	1297.18066031	Eh
Electronic Energy	-2365.22826938	Eh
One Electron Energy	-4060.01465708	Eh
Two Electron Energy	1694.78638770	Eh
Potential Energy	-2129.35535629	Eh
Kinetic Energy	1061.30774722	Eh
Virial Ratio	2.00635053

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.33289	0.08964	1.42253
y	0.17103	-0.06916	0.10186
z	0.54949	0.33404	0.88353
μ [Debye]			4.26431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04760907	Eh
Dispersion correction	-0.01871438	Eh
Final Single Point Energy	-1067.93398033	Eh
CPCM Dielectric	-0.09420537	Eh
Nuclear Repulsion	1297.18066031	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