/5H2O/5H2O-solo/water CONF13

Title:	/5H2O/5H2O-solo/water CONF13_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495415
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 CONF13_orca
O	-0.211251	0.659795	2.158393
H	-0.809924	0.010839	1.724876
H	0.317612	0.152810	2.776137
H	-1.181633	-1.478307	0.151954
O	-0.285080	-1.828613	-1.281234
H	-0.698941	-2.132344	-2.090082
O	1.088442	0.377337	-1.954071
H	1.089691	0.968283	-1.166935
H	0.226169	-1.022708	-1.521138
H	2.011299	0.199212	-2.142423
O	-1.741816	-1.143528	0.884794
H	-2.533469	-0.787558	0.478262
O	1.158666	1.925226	0.233486
H	0.746783	2.788158	0.170882
H	0.690153	1.456920	0.961795

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	0.983611
O1	H3	0.958299
H4	O11	0.981293
O5	H9	0.984079
O5	H6	0.958002
O7	H8	0.984277
O7	H10	0.958577
O11	H12	0.958487
O13	H15	0.984504
O13	H14	0.958237

Solvation input


CPCM Dielectric	-0.04238364Eh
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	-381.42459544	Eh
Nuclear Repulsion	206.70935869	Eh
Electronic Energy	-588.13395413	Eh
One Electron Energy	-937.61112652	Eh
Two Electron Energy	349.47717239	Eh
Potential Energy	-760.55195146	Eh
Kinetic Energy	379.12735602	Eh
Virial Ratio	2.00605928

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13333	-0.01950	-0.15283
y	0.14556	0.01552	0.16108
z	-0.61545	0.00576	-0.60969
μ [Debye]			1.64928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42459544	Eh
Dispersion correction	-0.0039727	Eh
Final Single Point Energy	-381.39299546	Eh
CPCM Dielectric	-0.04238364	Eh
Nuclear Repulsion	206.70935869	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF13_orca
O	-0.233467	0.666850	2.167920
H	-0.800850	0.004535	1.707407
H	0.326167	0.153345	2.758331
H	-1.211294	-1.454763	0.105589
O	-0.236625	-1.848415	-1.272566
H	-0.719223	-2.123160	-2.060453
O	1.077510	0.399255	-1.958802
H	1.098731	0.977992	-1.160707
H	0.246714	-1.029859	-1.533826
H	1.998365	0.187351	-2.138641
O	-1.740777	-1.168041	0.884798
H	-2.534474	-0.769647	0.513894
O	1.178577	1.922912	0.254313
H	0.739116	2.773040	0.154297
H	0.678249	1.454048	0.963492

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	0.986234
O1	H3	0.962010
H4	O11	0.984748
O5	H9	0.985854
O5	H6	0.963925
O7	H8	0.986074
O7	H10	0.961883
O11	H12	0.962415
O13	H15	0.986456
O13	H14	0.962209

Solvation input


CPCM Dielectric	-0.04427738Eh
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	-381.42599086	Eh
Nuclear Repulsion	206.13067340	Eh
Electronic Energy	-587.55666427	Eh
One Electron Energy	-936.39861747	Eh
Two Electron Energy	348.84195321	Eh
Potential Energy	-760.49839359	Eh
Kinetic Energy	379.07240273	Eh
Virial Ratio	2.00620881

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.22385	-0.01561	-0.23946
y	0.18958	0.01333	0.20291
z	-0.70080	0.00588	-0.69492
μ [Debye]			1.93815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42599086	Eh
Dispersion correction	-0.00397233	Eh
Final Single Point Energy	-381.39443951	Eh
CPCM Dielectric	-0.04427738	Eh
Nuclear Repulsion	206.1306734	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF13_orca
O	-0.264823	0.669549	2.170851
H	-0.801067	-0.011658	1.696611
H	0.338789	0.156184	2.724034
H	-1.214298	-1.428101	0.067319
O	-0.188297	-1.866614	-1.255829
H	-0.749160	-2.094770	-2.017604
O	1.060999	0.424060	-1.965038
H	1.103761	0.980560	-1.149324
H	0.258950	-1.028167	-1.528799
H	1.977179	0.172706	-2.132636
O	-1.737157	-1.196961	0.875343
H	-2.517697	-0.746801	0.525516
O	1.201418	1.914053	0.278253
H	0.731054	2.745178	0.123716
H	0.667077	1.456210	0.972704

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	0.988182
O1	H3	0.966386
H4	O11	0.989803
O5	H9	0.988704
O5	H6	0.973100
O7	H8	0.988388
O7	H10	0.964704
O11	H12	0.966574
O13	H15	0.988637
O13	H14	0.967415

Solvation input


CPCM Dielectric	-0.04676366Eh
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	-381.42639392	Eh
Nuclear Repulsion	205.85642751	Eh
Electronic Energy	-587.28282144	Eh
One Electron Energy	-935.75767014	Eh
Two Electron Energy	348.47484871	Eh
Potential Energy	-760.43566133	Eh
Kinetic Energy	379.00926741	Eh
Virial Ratio	2.00637749

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29107	-0.00838	-0.29945
y	0.26067	0.00825	0.26892
z	-0.77045	0.00529	-0.76516
μ [Debye]			2.19752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42639392	Eh
Dispersion correction	-0.0039923	Eh
Final Single Point Energy	-381.39472513	Eh
CPCM Dielectric	-0.04676366	Eh
Nuclear Repulsion	205.85642751	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF13_orca
O	-0.262219	0.668388	2.167801
H	-0.804619	-0.008173	1.697311
H	0.336917	0.154805	2.721392
H	-1.213844	-1.435349	0.076351
O	-0.204319	-1.852344	-1.252333
H	-0.728901	-2.105509	-2.016861
O	1.056706	0.426063	-1.965589
H	1.100096	0.981861	-1.150385
H	0.260518	-1.027594	-1.529300
H	1.971444	0.175666	-2.134654
O	-1.738049	-1.190465	0.874482
H	-2.516460	-0.747805	0.519305
O	1.201059	1.910534	0.276581
H	0.737204	2.742289	0.128499
H	0.671209	1.452992	0.972838

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	0.986556
O1	H3	0.963947
H4	O11	0.985785
O5	H9	0.986406
O5	H6	0.961136
O7	H8	0.987599
O7	H10	0.963342
O11	H12	0.963339
O13	H15	0.987350
O13	H14	0.963798

Solvation input


CPCM Dielectric	-0.04593289Eh
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	-381.42660037	Eh
Nuclear Repulsion	206.28732030	Eh
Electronic Energy	-587.71392067	Eh
One Electron Energy	-936.61016909	Eh
Two Electron Energy	348.89624842	Eh
Potential Energy	-760.49958443	Eh
Kinetic Energy	379.07298405	Eh
Virial Ratio	2.00620887

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24371	-0.01083	-0.25454
y	0.21544	0.00841	0.22385
z	-0.76360	-0.00089	-0.76448
μ [Debye]			2.12561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42660037	Eh
Dispersion correction	-0.00399751	Eh
Final Single Point Energy	-381.39495155	Eh
CPCM Dielectric	-0.04593289	Eh
Nuclear Repulsion	206.2873203	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF13_orca
O	-0.267048	0.668062	2.164208
H	-0.810864	-0.007072	1.695098
H	0.334287	0.155529	2.713249
H	-1.202336	-1.439947	0.079703
O	-0.195224	-1.854113	-1.246299
H	-0.740265	-2.091666	-2.004227
O	1.052019	0.428983	-1.965583
H	1.098607	0.982010	-1.149324
H	0.259172	-1.022253	-1.519128
H	1.964393	0.175934	-2.136320
O	-1.734851	-1.192058	0.869217
H	-2.506704	-0.746743	0.508165
O	1.203491	1.905444	0.278227
H	0.740065	2.734355	0.125734
H	0.672001	1.448863	0.972910

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	0.985701
O1	H3	0.962154
H4	O11	0.984050
O5	H9	0.986358
O5	H6	0.963305
O7	H8	0.987060
O7	H10	0.962087
O11	H12	0.961468
O13	H15	0.986677
O13	H14	0.961827

Solvation input


CPCM Dielectric	-0.04606123Eh
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	-381.42673875	Eh
Nuclear Repulsion	206.56106720	Eh
Electronic Energy	-587.98780596	Eh
One Electron Energy	-937.11817492	Eh
Two Electron Energy	349.13036897	Eh
Potential Energy	-760.51164615	Eh
Kinetic Energy	379.08490740	Eh
Virial Ratio	2.00617759

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25671	-0.00998	-0.26669
y	0.23005	0.00889	0.23894
z	-0.76051	-0.00210	-0.76261
μ [Debye]			2.14145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42673875	Eh
Dispersion correction	-0.00401065	Eh
Final Single Point Energy	-381.39503953	Eh
CPCM Dielectric	-0.04606123	Eh
Nuclear Repulsion	206.5610672	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF13_orca
O	-0.280838	0.667460	2.161315
H	-0.819145	-0.011544	1.691002
H	0.336720	0.157550	2.694866
H	-1.185448	-1.439243	0.079607
O	-0.183638	-1.852027	-1.237410
H	-0.752175	-2.075710	-1.982124
O	1.042536	0.438009	-1.964431
H	1.098221	0.981349	-1.141966
H	0.262609	-1.016215	-1.510698
H	1.950678	0.174099	-2.138432
O	-1.732940	-1.200925	0.863305
H	-2.491088	-0.735254	0.497134
O	1.212226	1.896877	0.287232
H	0.740421	2.717388	0.111369
H	0.668607	1.443474	0.975085

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	0.985908
O1	H3	0.962322
H4	O11	0.985254
O5	H9	0.986106
O5	H6	0.963259
O7	H8	0.987303
O7	H10	0.961586
O11	H12	0.962143
O13	H15	0.987035
O13	H14	0.962687

Solvation input


CPCM Dielectric	-0.04668788Eh
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	-381.42694556	Eh
Nuclear Repulsion	206.85431593	Eh
Electronic Energy	-588.28126149	Eh
One Electron Energy	-937.65555851	Eh
Two Electron Energy	349.37429702	Eh
Potential Energy	-760.51646914	Eh
Kinetic Energy	379.08952358	Eh
Virial Ratio	2.00616588

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25412	-0.00588	-0.26000
y	0.24730	0.00732	0.25462
z	-0.78590	-0.00785	-0.79374
μ [Debye]			2.21947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42694556	Eh
Dispersion correction	-0.00403134	Eh
Final Single Point Energy	-381.39512095	Eh
CPCM Dielectric	-0.04668788	Eh
Nuclear Repulsion	206.85431593	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF13_orca
O	-0.283708	0.666644	2.160131
H	-0.820860	-0.014223	1.690111
H	0.336495	0.159724	2.692331
H	-1.179772	-1.443402	0.080190
O	-0.179921	-1.851572	-1.235784
H	-0.757760	-2.070508	-1.974461
O	1.040439	0.438634	-1.962518
H	1.099060	0.980832	-1.139613
H	0.262928	-1.013230	-1.508209
H	1.947398	0.174383	-2.141949
O	-1.731902	-1.200996	0.860829
H	-2.486592	-0.732344	0.492129
O	1.211540	1.894170	0.288325
H	0.743536	2.714773	0.108965
H	0.665867	1.442392	0.975452

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	0.986423
O1	H3	0.961695
H4	O11	0.986410
O5	H9	0.986483
O5	H6	0.963055
O7	H8	0.987212
O7	H10	0.961561
O11	H12	0.961838
O13	H15	0.986917
O13	H14	0.961554

Solvation input


CPCM Dielectric	-0.04667015Eh
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	-381.42695132	Eh
Nuclear Repulsion	206.99961307	Eh
Electronic Energy	-588.42656439	Eh
One Electron Energy	-937.93725055	Eh
Two Electron Energy	349.51068617	Eh
Potential Energy	-760.51668551	Eh
Kinetic Energy	379.08973419	Eh
Virial Ratio	2.00616534

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25187	-0.00492	-0.25679
y	0.25357	0.00767	0.26124
z	-0.78826	-0.00985	-0.79811
μ [Debye]			2.23212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42695132	Eh
Dispersion correction	-0.00403717	Eh
Final Single Point Energy	-381.39508155	Eh
CPCM Dielectric	-0.04667015	Eh
Nuclear Repulsion	206.99961307	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF13_orca
O	-0.282534	0.666082	2.160524
H	-0.820456	-0.014012	1.689727
H	0.337224	0.158712	2.692896
H	-1.179083	-1.443486	0.079502
O	-0.181155	-1.850519	-1.236879
H	-0.759046	-2.070884	-1.973644
O	1.041267	0.437524	-1.960994
H	1.099240	0.979372	-1.137659
H	0.263226	-1.012884	-1.509689
H	1.948556	0.174285	-2.141741
O	-1.730863	-1.198979	0.860602
H	-2.486315	-0.732180	0.492061
O	1.210702	1.895053	0.288730
H	0.741006	2.714843	0.107080
H	0.664973	1.442375	0.975286

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	0.986680
O1	H3	0.961740
H4	O11	0.987098
O5	H9	0.986677
O5	H6	0.961947
O7	H8	0.987340
O7	H10	0.961841
O11	H12	0.961474
O13	H15	0.986963
O13	H14	0.962116

Solvation input


CPCM Dielectric	-0.04660437Eh
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	-381.42702894	Eh
Nuclear Repulsion	207.03614352	Eh
Electronic Energy	-588.46317246	Eh
One Electron Energy	-938.01449418	Eh
Two Electron Energy	349.55132172	Eh
Potential Energy	-760.51714385	Eh
Kinetic Energy	379.09011491	Eh
Virial Ratio	2.00616453

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25429	-0.00444	-0.25873
y	0.24789	0.00771	0.25560
z	-0.79087	-0.01128	-0.80215
μ [Debye]			2.23868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42702894	Eh
Dispersion correction	-0.00403797	Eh
Final Single Point Energy	-381.39514536	Eh
CPCM Dielectric	-0.04660437	Eh
Nuclear Repulsion	207.03614352	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF13_orca
O	-0.283504	0.664100	2.161424
H	-0.819775	-0.017853	1.689884
H	0.341065	0.158450	2.691332
H	-1.172934	-1.443840	0.078764
O	-0.180012	-1.851159	-1.238514
H	-0.768430	-2.065813	-1.967924
O	1.041328	0.434801	-1.957168
H	1.099731	0.976932	-1.133738
H	0.264774	-1.012740	-1.510431
H	1.948766	0.171847	-2.140901
O	-1.728307	-1.198143	0.858638
H	-2.478803	-0.725249	0.485984
O	1.206215	1.895469	0.289454
H	0.737879	2.715219	0.103365
H	0.658736	1.443368	0.975237

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	0.987419
O1	H3	0.962586
H4	O11	0.988438
O5	H9	0.987279
O5	H6	0.961432
O7	H8	0.987600
O7	H10	0.962469
O11	H12	0.962156
O13	H15	0.987131
O13	H14	0.962267

Solvation input


CPCM Dielectric	-0.04672728Eh
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	-381.42709699	Eh
Nuclear Repulsion	207.13726034	Eh
Electronic Energy	-588.56435733	Eh
One Electron Energy	-938.21401110	Eh
Two Electron Energy	349.64965377	Eh
Potential Energy	-760.50800671	Eh
Kinetic Energy	379.08090972	Eh
Virial Ratio	2.00618915

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25007	-0.00331	-0.25338
y	0.25818	0.00890	0.26709
z	-0.79582	-0.01401	-0.80983
μ [Debye]			2.26113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42709699	Eh
Dispersion correction	-0.00404308	Eh
Final Single Point Energy	-381.39515769	Eh
CPCM Dielectric	-0.04672728	Eh
Nuclear Repulsion	207.13726034	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF13_orca
O	-0.283504	0.664100	2.161424
H	-0.819775	-0.017853	1.689884
H	0.341065	0.158450	2.691332
H	-1.172934	-1.443840	0.078764
O	-0.180012	-1.851159	-1.238514
H	-0.768430	-2.065813	-1.967924
O	1.041328	0.434801	-1.957168
H	1.099731	0.976932	-1.133738
H	0.264774	-1.012740	-1.510431
H	1.948766	0.171847	-2.140901
O	-1.728307	-1.198143	0.858638
H	-2.478803	-0.725249	0.485984
O	1.206215	1.895469	0.289454
H	0.737879	2.715219	0.103365
H	0.658736	1.443368	0.975237

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	0.987419
O1	H3	0.962586
H4	O11	0.988438
O5	H9	0.987279
O5	H6	0.961432
O7	H8	0.987600
O7	H10	0.962469
O11	H12	0.962156
O13	H15	0.987131
O13	H14	0.962267

Solvation input


CPCM Dielectric	-0.04672806Eh
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	-381.42712911	Eh
Nuclear Repulsion	207.13726034	Eh
Electronic Energy	-588.56438945	Eh
One Electron Energy	-938.21607589	Eh
Two Electron Energy	349.65168644	Eh
Potential Energy	-760.51018363	Eh
Kinetic Energy	379.08305452	Eh
Virial Ratio	2.00618354

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25007	-0.00319	-0.25326
y	0.25818	0.00890	0.26708
z	-0.79582	-0.01423	-0.81004
μ [Debye]			2.26154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42712911	Eh
Dispersion correction	-0.00404308	Eh
Final Single Point Energy	-381.39518981	Eh
CPCM Dielectric	-0.04672806	Eh
Nuclear Repulsion	207.13726034	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