/5H2O/5H2O-solo/water CONF9

Title:	/5H2O/5H2O-solo/water CONF9_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495461
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10O5
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 )

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF9_orca
O	-0.473173	0.878424	2.042015
H	-0.178093	0.677322	2.931170
H	-0.856192	0.047926	1.684617
H	-0.935155	-2.309551	1.446922
O	-0.700308	-1.553311	-1.511407
H	0.013523	-0.894460	-1.666952
O	1.202668	0.300281	-1.906417
H	1.221386	0.896109	-1.122957
H	-1.417009	-1.304185	-2.096803
H	2.093255	-0.041479	-1.997101
O	-1.316413	-1.502002	1.099442
H	-1.134873	-1.517755	0.132706
O	1.262837	1.887570	0.256806
H	0.927567	2.766535	0.072932
H	0.652746	1.505519	0.925961

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	H2	0.958181
O1	H3	0.981918
H4	O11	0.958246
O5	H9	0.958338
O5	H6	0.983785
O7	H8	0.984465
O7	H10	0.958211
O11	H12	0.983760
O13	H15	0.982824
O13	H14	0.958538

Solvation input


CPCM Dielectric	-0.04207504Eh
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	-381.42450022	Eh
Nuclear Repulsion	206.00082655	Eh
Electronic Energy	-587.42532677	Eh
One Electron Energy	-936.22826287	Eh
Two Electron Energy	348.80293610	Eh
Potential Energy	-760.55426551	Eh
Kinetic Energy	379.12976529	Eh
Virial Ratio	2.00605264

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.36285	0.02467	0.38752
y	-0.16310	0.01794	-0.14515
z	0.29101	0.01767	0.30868
μ [Debye]			1.31223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42450022	Eh
Dispersion correction	-0.00393387	Eh
Final Single Point Energy	-381.39295232	Eh
CPCM Dielectric	-0.04207504	Eh
Nuclear Repulsion	206.00082655	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF9_orca
O	-0.506126	0.879494	2.038723
H	-0.150413	0.701210	2.915759
H	-0.818952	0.005060	1.706842
H	-0.924245	-2.275345	1.457791
O	-0.682928	-1.567012	-1.524971
H	0.016704	-0.887465	-1.667408
O	1.196924	0.318886	-1.915899
H	1.221263	0.896797	-1.117443
H	-1.417952	-1.295536	-2.082810
H	2.080109	-0.055192	-1.986617
O	-1.364663	-1.506757	1.077125
H	-1.124858	-1.523643	0.120273
O	1.268700	1.880110	0.272317
H	0.927025	2.753425	0.059151
H	0.642470	1.512943	0.937829

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	H2	0.963073
O1	H3	0.986225
H4	O11	0.964159
O5	H9	0.961844
O5	H6	0.985676
O7	H8	0.985954
O7	H10	0.961744
O11	H12	0.986589
O13	H15	0.984826
O13	H14	0.961697

Solvation input


CPCM Dielectric	-0.04400548Eh
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	-381.42591080	Eh
Nuclear Repulsion	205.48253482	Eh
Electronic Energy	-586.90844562	Eh
One Electron Energy	-935.13635183	Eh
Two Electron Energy	348.22790621	Eh
Potential Energy	-760.50002908	Eh
Kinetic Energy	379.07411828	Eh
Virial Ratio	2.00620404

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.52217	0.02059	0.54276
y	-0.14748	0.01469	-0.13279
z	0.37354	0.00936	0.38291
μ [Debye]			1.72175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.4259108	Eh
Dispersion correction	-0.0039354	Eh
Final Single Point Energy	-381.39435621	Eh
CPCM Dielectric	-0.04400548	Eh
Nuclear Repulsion	205.48253482	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF9_orca
O	-0.533140	0.875890	2.032802
H	-0.117801	0.696817	2.888455
H	-0.811061	-0.015405	1.708541
H	-0.906932	-2.228593	1.472517
O	-0.658955	-1.578620	-1.533326
H	0.022017	-0.877702	-1.674526
O	1.190180	0.343001	-1.924001
H	1.221841	0.900506	-1.109630
H	-1.418034	-1.288951	-2.054383
H	2.060637	-0.071326	-1.970263
O	-1.393317	-1.498282	1.061028
H	-1.120523	-1.529675	0.110871
O	1.278091	1.870329	0.293756
H	0.922095	2.732039	0.048265
H	0.627831	1.506927	0.940683

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	H2	0.967841
O1	H3	0.988328
H4	O11	0.969148
O5	H9	0.965199
O5	H6	0.987394
O7	H8	0.987428
O7	H10	0.965144
O11	H12	0.989040
O13	H15	0.986617
O13	H14	0.964128

Solvation input


CPCM Dielectric	-0.04585672Eh
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	-381.42635223	Eh
Nuclear Repulsion	205.39068298	Eh
Electronic Energy	-586.81703520	Eh
One Electron Energy	-934.88085455	Eh
Two Electron Energy	348.06381935	Eh
Potential Energy	-760.45864067	Eh
Kinetic Energy	379.03228845	Eh
Virial Ratio	2.00631625

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.59460	0.01412	0.60872
y	-0.16647	0.00959	-0.15688
z	0.41619	0.00524	0.42143
μ [Debye]			1.92364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42635223	Eh
Dispersion correction	-0.00395271	Eh
Final Single Point Energy	-381.39465544	Eh
CPCM Dielectric	-0.04585672	Eh
Nuclear Repulsion	205.39068298	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF9_orca
O	-0.528567	0.872052	2.030529
H	-0.116111	0.689122	2.882003
H	-0.817224	-0.010928	1.702772
H	-0.914100	-2.220918	1.471712
O	-0.651393	-1.582037	-1.531645
H	0.024951	-0.877102	-1.674344
O	1.185900	0.348852	-1.925027
H	1.218625	0.903350	-1.108939
H	-1.413922	-1.292679	-2.045325
H	2.052515	-0.070544	-1.967848
O	-1.387530	-1.490453	1.059971
H	-1.119441	-1.526855	0.110339
O	1.281139	1.867811	0.297986
H	0.918452	2.724368	0.046493
H	0.629490	1.502895	0.942255

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	H2	0.963634
O1	H3	0.985089
H4	O11	0.962936
O5	H9	0.963870
O5	H6	0.987288
O7	H8	0.987187
O7	H10	0.963716
O11	H12	0.987420
O13	H15	0.986353
O13	H14	0.963577

Solvation input


CPCM Dielectric	-0.04558524Eh
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	-381.42653832	Eh
Nuclear Repulsion	205.71945257	Eh
Electronic Energy	-587.14599089	Eh
One Electron Energy	-935.49686626	Eh
Two Electron Energy	348.35087537	Eh
Potential Energy	-760.48850061	Eh
Kinetic Energy	379.06196230	Eh
Virial Ratio	2.00623797

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.55280	0.01376	0.56656
y	-0.17624	0.00363	-0.17261
z	0.41243	0.00796	0.42039
μ [Debye]			1.84611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42653832	Eh
Dispersion correction	-0.00396288	Eh
Final Single Point Energy	-381.39482089	Eh
CPCM Dielectric	-0.04558524	Eh
Nuclear Repulsion	205.71945257	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF9_orca
O	-0.533771	0.869055	2.026775
H	-0.100364	0.671831	2.863199
H	-0.832356	-0.004657	1.687112
H	-0.902244	-2.194855	1.478438
O	-0.640410	-1.585216	-1.529226
H	0.029897	-0.875315	-1.672961
O	1.179924	0.357702	-1.926089
H	1.215130	0.907187	-1.107250
H	-1.407482	-1.296578	-2.032147
H	2.039253	-0.072410	-1.963917
O	-1.393970	-1.482780	1.056424
H	-1.118171	-1.520675	0.109849
O	1.283468	1.859884	0.306854
H	0.917252	2.711180	0.049480
H	0.626460	1.492558	0.944558

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	H2	0.962468
O1	H3	0.983817
H4	O11	0.962778
O5	H9	0.961582
O5	H6	0.986879
O7	H8	0.986747
O7	H10	0.961703
O11	H12	0.986664
O13	H15	0.986537
O13	H14	0.961801

Solvation input


CPCM Dielectric	-0.04588575Eh
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	-381.42673012	Eh
Nuclear Repulsion	206.07251548	Eh
Electronic Energy	-587.49924560	Eh
One Electron Energy	-936.14731205	Eh
Two Electron Energy	348.64806645	Eh
Potential Energy	-760.51434599	Eh
Kinetic Energy	379.08761587	Eh
Virial Ratio	2.00617038

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.56342	0.01159	0.57501
y	-0.18231	-0.00276	-0.18506
z	0.40526	0.00917	0.41443
μ [Debye]			1.86201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42673012	Eh
Dispersion correction	-0.00398161	Eh
Final Single Point Energy	-381.39493055	Eh
CPCM Dielectric	-0.04588575	Eh
Nuclear Repulsion	206.07251548	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF9_orca
O	-0.539633	0.869644	2.026388
H	-0.085434	0.661069	2.849775
H	-0.843395	-0.001048	1.677251
H	-0.896815	-2.178258	1.484655
O	-0.632655	-1.586213	-1.529636
H	0.032247	-0.871145	-1.673399
O	1.178147	0.364002	-1.927248
H	1.213686	0.908305	-1.104883
H	-1.406961	-1.297439	-2.021912
H	2.031873	-0.078134	-1.959854
O	-1.395174	-1.478442	1.052418
H	-1.113521	-1.520245	0.107808
O	1.282195	1.854332	0.312538
H	0.916626	2.704163	0.050961
H	0.621247	1.486294	0.946415

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	H2	0.963206
O1	H3	0.986039
H4	O11	0.961734
O5	H9	0.961913
O5	H6	0.986957
O7	H8	0.986820
O7	H10	0.961975
O11	H12	0.986592
O13	H15	0.986967
O13	H14	0.961393

Solvation input


CPCM Dielectric	-0.04617703Eh
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	-381.42685656	Eh
Nuclear Repulsion	206.24109856	Eh
Electronic Energy	-587.66795512	Eh
One Electron Energy	-936.46191568	Eh
Two Electron Energy	348.79396056	Eh
Potential Energy	-760.51776053	Eh
Kinetic Energy	379.09090397	Eh
Virial Ratio	2.00616199

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.56916	0.00895	0.57812
y	-0.19401	-0.00824	-0.20225
z	0.40611	0.00909	0.41520
μ [Debye]			1.88078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42685656	Eh
Dispersion correction	-0.00399292	Eh
Final Single Point Energy	-381.39497998	Eh
CPCM Dielectric	-0.04617703	Eh
Nuclear Repulsion	206.24109856	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF9_orca
O	-0.542493	0.867231	2.026359
H	-0.073206	0.647005	2.836489
H	-0.858635	0.001723	1.668792
H	-0.882456	-2.155596	1.493958
O	-0.628483	-1.584160	-1.529455
H	0.032438	-0.865709	-1.674059
O	1.178579	0.366889	-1.926487
H	1.214420	0.907559	-1.101670
H	-1.407630	-1.299643	-2.015650
H	2.027138	-0.084164	-1.957996
O	-1.399982	-1.475340	1.047842
H	-1.108366	-1.518944	0.105796
O	1.278861	1.848913	0.316538
H	0.917035	2.699548	0.052356
H	0.615123	1.481560	0.948551

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	H2	0.961790
O1	H3	0.988385
H4	O11	0.964158
O5	H9	0.961460
O5	H6	0.986863
O7	H8	0.986880
O7	H10	0.961506
O11	H12	0.987113
O13	H15	0.987389
O13	H14	0.961400

Solvation input


CPCM Dielectric	-0.04642536Eh
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	-381.42696440	Eh
Nuclear Repulsion	206.42877545	Eh
Electronic Energy	-587.85573985	Eh
One Electron Energy	-936.81922233	Eh
Two Electron Energy	348.96348248	Eh
Potential Energy	-760.51614001	Eh
Kinetic Energy	379.08917561	Eh
Virial Ratio	2.00616686

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.58506	0.00645	0.59151
y	-0.19454	-0.01210	-0.20665
z	0.40534	0.00804	0.41337
μ [Debye]			1.90798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.4269644	Eh
Dispersion correction	-0.00400354	Eh
Final Single Point Energy	-381.39500467	Eh
CPCM Dielectric	-0.04642536	Eh
Nuclear Repulsion	206.42877545	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF9_orca
O	-0.544560	0.868068	2.028623
H	-0.067836	0.645570	2.835394
H	-0.857816	0.000908	1.671783
H	-0.884403	-2.157258	1.491919
O	-0.630528	-1.582633	-1.529075
H	0.031497	-0.865285	-1.674021
O	1.181132	0.364354	-1.925385
H	1.215901	0.906084	-1.101169
H	-1.408418	-1.299977	-2.018047
H	2.030158	-0.085743	-1.957360
O	-1.397755	-1.475276	1.048340
H	-1.107747	-1.516893	0.105869
O	1.275375	1.849479	0.315092
H	0.916813	2.702161	0.052184
H	0.610645	1.483321	0.947115

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	H2	0.963146
O1	H3	0.988651
H4	O11	0.961973
O5	H9	0.961302
O5	H6	0.986851
O7	H8	0.986921
O7	H10	0.961486
O11	H12	0.986959
O13	H15	0.987619
O13	H14	0.961641

Solvation input


CPCM Dielectric	-0.04638223Eh
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	-381.42695109	Eh
Nuclear Repulsion	206.42962733	Eh
Electronic Energy	-587.85657842	Eh
One Electron Energy	-936.82344490	Eh
Two Electron Energy	348.96686648	Eh
Potential Energy	-760.51543540	Eh
Kinetic Energy	379.08848431	Eh
Virial Ratio	2.00616866

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.59220	0.00692	0.59912
y	-0.19568	-0.01170	-0.20739
z	0.39827	0.00703	0.40530
μ [Debye]			1.91264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42695109	Eh
Dispersion correction	-0.00400268	Eh
Final Single Point Energy	-381.3949984	Eh
CPCM Dielectric	-0.04638223	Eh
Nuclear Repulsion	206.42962733	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF9_orca
O	-0.542383	0.866697	2.028911
H	-0.070309	0.644893	2.836683
H	-0.855950	-0.000326	1.673719
H	-0.882211	-2.155769	1.491947
O	-0.631839	-1.581841	-1.530118
H	0.030424	-0.864169	-1.674162
O	1.183602	0.363186	-1.925234
H	1.217262	0.904911	-1.100708
H	-1.411086	-1.296697	-2.017498
H	2.032521	-0.088994	-1.954980
O	-1.397818	-1.476171	1.047730
H	-1.107893	-1.517902	0.105062
O	1.274181	1.851316	0.313459
H	0.913552	2.703739	0.050776
H	0.610356	1.484002	0.945721

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	H2	0.961533
O1	H3	0.988036
H4	O11	0.961786
O5	H9	0.962326
O5	H6	0.987114
O7	H8	0.987138
O7	H10	0.962297
O11	H12	0.987128
O13	H15	0.987592
O13	H14	0.962123

Solvation input


CPCM Dielectric	-0.04642703Eh
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	-381.42695306	Eh
Nuclear Repulsion	206.40526271	Eh
Electronic Energy	-587.83221577	Eh
One Electron Energy	-936.77506912	Eh
Two Electron Energy	348.94285335	Eh
Potential Energy	-760.51380965	Eh
Kinetic Energy	379.08685658	Eh
Virial Ratio	2.00617298

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.58696	0.00698	0.59394
y	-0.19368	-0.01098	-0.20466
z	0.40541	0.00711	0.41252
μ [Debye]			1.91028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42695306	Eh
Dispersion correction	-0.00400188	Eh
Final Single Point Energy	-381.39500675	Eh
CPCM Dielectric	-0.04642703	Eh
Nuclear Repulsion	206.40526271	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF9_orca
O	-0.542383	0.866697	2.028911
H	-0.070309	0.644893	2.836683
H	-0.855950	-0.000326	1.673719
H	-0.882211	-2.155769	1.491947
O	-0.631839	-1.581841	-1.530118
H	0.030424	-0.864169	-1.674162
O	1.183602	0.363186	-1.925234
H	1.217262	0.904911	-1.100708
H	-1.411086	-1.296697	-2.017498
H	2.032521	-0.088994	-1.954980
O	-1.397818	-1.476171	1.047730
H	-1.107893	-1.517902	0.105062
O	1.274181	1.851316	0.313459
H	0.913552	2.703739	0.050776
H	0.610356	1.484002	0.945721

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	H2	0.961533
O1	H3	0.988036
H4	O11	0.961786
O5	H9	0.962326
O5	H6	0.987114
O7	H8	0.987138
O7	H10	0.962297
O11	H12	0.987128
O13	H15	0.987592
O13	H14	0.962123

Solvation input


CPCM Dielectric	-0.04642322Eh
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	-381.42697187	Eh
Nuclear Repulsion	206.40526271	Eh
Electronic Energy	-587.83223458	Eh
One Electron Energy	-936.77538801	Eh
Two Electron Energy	348.94315344	Eh
Potential Energy	-760.51413671	Eh
Kinetic Energy	379.08716484	Eh
Virial Ratio	2.00617221

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.58696	0.00723	0.59420
y	-0.19368	-0.01075	-0.20443
z	0.40541	0.00708	0.41249
μ [Debye]			1.91060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42697187	Eh
Dispersion correction	-0.00400188	Eh
Final Single Point Energy	-381.39502556	Eh
CPCM Dielectric	-0.04642322	Eh
Nuclear Repulsion	206.40526271	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