/6H2O/6Agua-BF3/basicity/water CONF91

Title:	/6H2O/6Agua-BF3/basicity/water CONF91_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498358
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13BF3O6
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]

23
/6H2O/6Agua-BF3/basicity/water CONF91_orca
B	0.100975	-0.891670	-0.328971
F	0.921692	-2.001087	-0.595412
F	-0.434565	-0.994391	0.952114
F	0.913573	0.294146	-0.383136
O	-0.984179	-0.802235	-1.287914
H	-2.012072	0.236891	-1.031229
H	3.976566	0.649562	-0.224219
H	3.573229	-2.271208	1.711150
H	-0.513278	2.920255	-0.678338
H	-4.139324	-0.309530	1.518886
O	3.381204	0.328475	0.471192
H	2.453480	0.408693	0.127249
O	-2.714498	0.961307	-0.806246
H	-2.227110	1.860069	-0.775764
H	3.548867	-0.769454	0.621516
H	-3.052833	0.754698	0.135735
O	-1.444768	3.169064	-0.720950
H	-1.626164	3.574689	0.135655
O	3.626108	-2.055917	0.769129
H	2.809492	-2.401787	0.374921
O	-3.490811	0.404972	1.563379
H	-2.719874	0.005685	1.982176
H	-0.671121	-0.716377	-2.195915

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F4	1.438544
B1	F2	1.405480
B1	F3	1.392312
B1	O5	1.450906
O5	H23	0.964284
H6	O13	1.033827
H7	O11	0.970128
H8	O19	0.967755
H9	O17	0.965088
H10	O21	0.965951
O11	H12	0.992675
O11	H15	1.120784
O13	H14	1.022863
O13	H16	1.022001
H15	O19	1.297206
O17	H18	0.964991
O19	H20	0.970509
O21	H22	0.963932

Solvation input


CPCM Dielectric	-0.15106372Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16357124	Eh
Nuclear Repulsion	664.48151867	Eh
Electronic Energy	-1446.64508992	Eh
One Electron Energy	-2394.00023307	Eh
Two Electron Energy	947.35514316	Eh
Potential Energy	-1559.36789652	Eh
Kinetic Energy	777.20432528	Eh
Virial Ratio	2.00638088

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.01404	4.08427	2.07023
y	8.13645	-6.80147	1.33498
z	1.99454	-0.92374	1.07080
μ [Debye]			6.82729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16357124	Eh
Dispersion correction	-0.00776047	Eh
Final Single Point Energy	-782.09986167	Eh
CPCM Dielectric	-0.15106372	Eh
Nuclear Repulsion	664.48151867	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF91_orca
B	0.098296	-0.890558	-0.329388
F	0.926930	-1.990112	-0.604279
F	-0.436947	-1.005220	0.949015
F	0.907036	0.297696	-0.373325
O	-0.986083	-0.800408	-1.287486
H	-2.015809	0.239059	-1.031756
H	3.972602	0.647589	-0.225919
H	3.571674	-2.271685	1.714401
H	-0.511604	2.917772	-0.682922
H	-4.137564	-0.305528	1.519653
O	3.379065	0.327937	0.471629
H	2.451213	0.410093	0.130008
O	-2.717882	0.961932	-0.804365
H	-2.228085	1.859608	-0.772299
H	3.546464	-0.768719	0.624566
H	-3.054554	0.754636	0.138176
O	-1.442499	3.167948	-0.725630
H	-1.621573	3.578065	0.129022
O	3.630666	-2.055859	0.773113
H	2.820168	-2.408478	0.374138
O	-3.487032	0.405357	1.566735
H	-2.715050	-0.001209	1.978213
H	-0.674836	-0.715065	-2.196342

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F4	1.438033
B1	F2	1.404001
B1	F3	1.390664
B1	O5	1.449813
O5	H23	0.964457
H6	O13	1.033034
H7	O11	0.970071
H8	O19	0.967514
H9	O17	0.964872
H10	O21	0.964762
O11	H12	0.992151
O11	H15	1.119851
O13	H14	1.023109
O13	H16	1.022107
H15	O19	1.298417
O17	H18	0.964725
O19	H20	0.969757
O21	H22	0.964659

Solvation input


CPCM Dielectric	-0.15110708Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16362123	Eh
Nuclear Repulsion	664.60893326	Eh
Electronic Energy	-1446.77255448	Eh
One Electron Energy	-2394.25945050	Eh
Two Electron Energy	947.48689602	Eh
Potential Energy	-1559.38353095	Eh
Kinetic Energy	777.21990972	Eh
Virial Ratio	2.00636076

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.00335	4.07065	2.06730
y	8.12178	-6.79487	1.32691
z	1.99234	-0.92817	1.06417
μ [Debye]			6.80465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16362123	Eh
Dispersion correction	-0.00776059	Eh
Final Single Point Energy	-782.09993621	Eh
CPCM Dielectric	-0.15110708	Eh
Nuclear Repulsion	664.60893326	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF91_orca
B	0.094891	-0.886268	-0.329901
F	0.932178	-1.975372	-0.612249
F	-0.441466	-1.011998	0.945382
F	0.897640	0.306334	-0.363920
O	-0.988855	-0.796174	-1.286990
H	-2.023707	0.241920	-1.031705
H	3.965345	0.647117	-0.224882
H	3.573781	-2.272760	1.718907
H	-0.508794	2.913720	-0.690009
H	-4.132510	-0.306526	1.519324
O	3.374712	0.325000	0.474016
H	2.446255	0.410868	0.136274
O	-2.724011	0.964234	-0.802002
H	-2.230509	1.860297	-0.776194
H	3.544133	-0.769859	0.623589
H	-3.053905	0.761088	0.144261
O	-1.438950	3.166464	-0.731689
H	-1.614740	3.579425	0.122101
O	3.638157	-2.058169	0.777727
H	2.833807	-2.419529	0.375553
O	-3.480702	0.402198	1.570564
H	-2.707406	-0.010893	1.974190
H	-0.680736	-0.716262	-2.197465

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F4	1.438007
B1	F2	1.402468
B1	F3	1.389185
B1	O5	1.448669
O5	H23	0.964514
H6	O13	1.031953
H7	O11	0.970085
H8	O19	0.967478
H9	O17	0.964783
H10	O21	0.964245
O11	H12	0.991703
O11	H15	1.117941
O13	H14	1.023298
O13	H16	1.022503
H15	O19	1.300900
O17	H18	0.964571
O19	H20	0.969177
O21	H22	0.965166

Solvation input


CPCM Dielectric	-0.15103742Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16365135	Eh
Nuclear Repulsion	664.76027203	Eh
Electronic Energy	-1446.92392339	Eh
One Electron Energy	-2394.56837484	Eh
Two Electron Energy	947.64445145	Eh
Potential Energy	-1559.39136069	Eh
Kinetic Energy	777.22770934	Eh
Virial Ratio	2.00635070

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.97889	4.04832	2.06943
y	8.07230	-6.76209	1.31021
z	1.98674	-0.93351	1.05323
μ [Debye]			6.77687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16365135	Eh
Dispersion correction	-0.00776199	Eh
Final Single Point Energy	-782.10000499	Eh
CPCM Dielectric	-0.15103742	Eh
Nuclear Repulsion	664.76027203	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF91_orca
B	0.071111	-0.852717	-0.333790
F	0.972183	-1.868043	-0.670010
F	-0.472943	-1.063879	0.922340
F	0.825347	0.376843	-0.294255
O	-1.008677	-0.765553	-1.286509
H	-2.073679	0.268221	-1.034909
H	3.912253	0.631664	-0.225667
H	3.585261	-2.285046	1.751513
H	-0.489325	2.878606	-0.744876
H	-4.102065	-0.302425	1.526769
O	3.340532	0.306935	0.488412
H	2.406305	0.413954	0.178174
O	-2.765701	0.982808	-0.785739
H	-2.250983	1.868103	-0.776054
H	3.521397	-0.772286	0.638974
H	-3.061574	0.783500	0.176483
O	-1.413075	3.154838	-0.778934
H	-1.561312	3.597904	0.065412
O	3.694318	-2.071316	0.813159
H	2.940878	-2.499800	0.374907
O	-3.428517	0.382582	1.599399
H	-2.647179	-0.087494	1.936216
H	-0.719852	-0.722511	-2.206698

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F4	1.443001
B1	F2	1.398521
B1	F3	1.385080
B1	O5	1.442641
O5	H23	0.965412
H6	O13	1.025483
H7	O11	0.970682
H8	O19	0.968546
H9	O17	0.964768
H10	O21	0.963419
O11	H12	0.990192
O11	H15	1.104581
O13	H14	1.024097
O13	H16	1.026224
H15	O19	1.322014
O17	H18	0.964988
O19	H20	0.971254
O21	H22	0.972063

Solvation input


CPCM Dielectric	-0.15061277Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16320578	Eh
Nuclear Repulsion	665.19006773	Eh
Electronic Energy	-1447.35327351	Eh
One Electron Energy	-2395.50564550	Eh
Two Electron Energy	948.15237199	Eh
Potential Energy	-1559.38620843	Eh
Kinetic Energy	777.22300265	Eh
Virial Ratio	2.00635622

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.81550	3.87630	2.06081
y	7.67435	-6.51945	1.15490
z	1.94521	-0.97512	0.97009
μ [Debye]			6.49119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16320578	Eh
Dispersion correction	-0.00777355	Eh
Final Single Point Energy	-782.09983342	Eh
CPCM Dielectric	-0.15061277	Eh
Nuclear Repulsion	665.19006773	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF91_orca
B	0.085107	-0.866005	-0.333680
F	0.955455	-1.917928	-0.640271
F	-0.451747	-1.034463	0.934395
F	0.860467	0.346895	-0.333224
O	-0.998324	-0.780566	-1.288351
H	-2.047654	0.255569	-1.033777
H	3.935809	0.636912	-0.225295
H	3.580992	-2.280291	1.734867
H	-0.499961	2.892404	-0.718619
H	-4.116520	-0.308425	1.526021
O	3.354854	0.314294	0.481680
H	2.422647	0.410052	0.158958
O	-2.743978	0.974389	-0.793961
H	-2.241822	1.865547	-0.773093
H	3.530968	-0.772304	0.632354
H	-3.058258	0.768423	0.158528
O	-1.426064	3.160257	-0.755405
H	-1.585939	3.588531	0.093748
O	3.665936	-2.066393	0.795282
H	2.887459	-2.460178	0.376118
O	-3.455516	0.390787	1.582788
H	-2.679639	-0.042769	1.958591
H	-0.699608	-0.719862	-2.203073

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F4	1.439552
B1	F2	1.399302
B1	F3	1.387301
B1	O5	1.446554
O5	H23	0.964175
H6	O13	1.029117
H7	O11	0.970260
H8	O19	0.967361
H9	O17	0.964762
H10	O21	0.963870
O11	H12	0.991125
O11	H15	1.111042
O13	H14	1.023112
O13	H16	1.023928
H15	O19	1.311270
O17	H18	0.964386
O19	H20	0.967880
O21	H22	0.964979

Solvation input


CPCM Dielectric	-0.15073690Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16359586	Eh
Nuclear Repulsion	665.19839449	Eh
Electronic Energy	-1447.36199034	Eh
One Electron Energy	-2395.46780712	Eh
Two Electron Energy	948.10581678	Eh
Potential Energy	-1559.40546816	Eh
Kinetic Energy	777.24187230	Eh
Virial Ratio	2.00633229

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.91850	3.97846	2.05997
y	7.83805	-6.61619	1.22186
z	1.98363	-0.95809	1.02554
μ [Debye]			6.62242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16359586	Eh
Dispersion correction	-0.00777134	Eh
Final Single Point Energy	-782.10011009	Eh
CPCM Dielectric	-0.1507369	Eh
Nuclear Repulsion	665.19839449	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF91_orca
B	0.084429	-0.856818	-0.335407
F	0.960215	-1.903494	-0.643435
F	-0.450115	-1.030040	0.934058
F	0.852913	0.361010	-0.334022
O	-1.000531	-0.776855	-1.289483
H	-2.052495	0.257642	-1.034292
H	3.927572	0.633219	-0.224252
H	3.581987	-2.281964	1.740874
H	-0.500018	2.885328	-0.724733
H	-4.114707	-0.309386	1.529404
O	3.347246	0.310359	0.483163
H	2.414273	0.406517	0.161976
O	-2.747707	0.976750	-0.792277
H	-2.245399	1.867760	-0.774341
H	3.526712	-0.774354	0.634182
H	-3.057887	0.769543	0.161687
O	-1.424597	3.159136	-0.758816
H	-1.579070	3.589857	0.090186
O	3.673642	-2.069399	0.801504
H	2.904490	-2.474777	0.374380
O	-3.450266	0.387179	1.585329
H	-2.673191	-0.051011	1.953641
H	-0.702828	-0.721327	-2.204802

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F4	1.440026
B1	F2	1.399076
B1	F3	1.388267
B1	O5	1.446995
O5	H23	0.964116
H6	O13	1.029081
H7	O11	0.970285
H8	O19	0.967471
H9	O17	0.964872
H10	O21	0.964268
O11	H12	0.991386
O11	H15	1.109782
O13	H14	1.023002
O13	H16	1.024302
H15	O19	1.314050
O17	H18	0.964462
O19	H20	0.968690
O21	H22	0.965148

Solvation input


CPCM Dielectric	-0.15055132Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16358683	Eh
Nuclear Repulsion	665.29256528	Eh
Electronic Energy	-1447.45615211	Eh
One Electron Energy	-2395.65975439	Eh
Two Electron Energy	948.20360228	Eh
Potential Energy	-1559.39584584	Eh
Kinetic Energy	777.23225901	Eh
Virial Ratio	2.00634473

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.91528	3.97418	2.05890
y	7.73653	-6.55518	1.18135
z	1.98689	-0.97241	1.01448
μ [Debye]			6.56150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16358683	Eh
Dispersion correction	-0.0077758	Eh
Final Single Point Energy	-782.10013294	Eh
CPCM Dielectric	-0.15055132	Eh
Nuclear Repulsion	665.29256528	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF91_orca
B	0.086329	-0.841559	-0.337760
F	0.957663	-1.895169	-0.635000
F	-0.443822	-1.000779	0.938608
F	0.852490	0.377810	-0.352876
O	-1.001876	-0.772661	-1.292152
H	-2.052039	0.259472	-1.036442
H	3.920094	0.625008	-0.221355
H	3.592519	-2.287333	1.744997
H	-0.503561	2.878822	-0.727029
H	-4.114529	-0.314490	1.534656
O	3.335571	0.304482	0.483622
H	2.402980	0.396885	0.157541
O	-2.748182	0.978678	-0.792804
H	-2.249977	1.871592	-0.772235
H	3.520008	-0.778176	0.640557
H	-3.059191	0.763913	0.159332
O	-1.426396	3.159106	-0.757897
H	-1.576286	3.589085	0.092435
O	3.681430	-2.073967	0.805761
H	2.918895	-2.489402	0.375373
O	-3.447915	0.381761	1.584920
H	-2.668216	-0.055811	1.949088
H	-0.701324	-0.722399	-2.206834

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F4	1.440171
B1	F2	1.399167
B1	F3	1.391232
B1	O5	1.449069
O5	H23	0.964106
H6	O13	1.030161
H7	O11	0.970256
H8	O19	0.967261
H9	O17	0.964954
H10	O21	0.965229
O11	H12	0.992267
O11	H15	1.109412
O13	H14	1.022706
O13	H16	1.024409
H15	O19	1.316216
O17	H18	0.964579
O19	H20	0.969164
O21	H22	0.965411

Solvation input


CPCM Dielectric	-0.15021687Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16362378	Eh
Nuclear Repulsion	665.49398676	Eh
Electronic Energy	-1447.65761054	Eh
One Electron Energy	-2396.05838935	Eh
Two Electron Energy	948.40077881	Eh
Potential Energy	-1559.38297852	Eh
Kinetic Energy	777.21935474	Eh
Virial Ratio	2.00636148

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.91998	3.99003	2.07005
y	7.56974	-6.45777	1.11197
z	2.00479	-0.99055	1.01424
μ [Debye]			6.50535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16362378	Eh
Dispersion correction	-0.007785	Eh
Final Single Point Energy	-782.10014917	Eh
CPCM Dielectric	-0.15021687	Eh
Nuclear Repulsion	665.49398676	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF91_orca
B	0.086329	-0.841559	-0.337760
F	0.957663	-1.895169	-0.635000
F	-0.443822	-1.000779	0.938608
F	0.852490	0.377810	-0.352876
O	-1.001876	-0.772661	-1.292152
H	-2.052039	0.259472	-1.036442
H	3.920094	0.625008	-0.221355
H	3.592519	-2.287333	1.744997
H	-0.503561	2.878822	-0.727029
H	-4.114529	-0.314490	1.534656
O	3.335571	0.304482	0.483622
H	2.402980	0.396885	0.157541
O	-2.748182	0.978678	-0.792804
H	-2.249977	1.871592	-0.772235
H	3.520008	-0.778176	0.640557
H	-3.059191	0.763913	0.159332
O	-1.426396	3.159106	-0.757897
H	-1.576286	3.589085	0.092435
O	3.681430	-2.073967	0.805761
H	2.918895	-2.489402	0.375373
O	-3.447915	0.381761	1.584920
H	-2.668216	-0.055811	1.949088
H	-0.701324	-0.722399	-2.206834

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F4	1.440171
B1	F2	1.399167
B1	F3	1.391232
B1	O5	1.449069
O5	H23	0.964106
H6	O13	1.030161
H7	O11	0.970256
H8	O19	0.967261
H9	O17	0.964954
H10	O21	0.965229
O11	H12	0.992267
O11	H15	1.109412
O13	H14	1.022706
O13	H16	1.024409
H15	O19	1.316216
O17	H18	0.964579
O19	H20	0.969164
O21	H22	0.965411

Solvation input


CPCM Dielectric	-0.15021600Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16358770	Eh
Nuclear Repulsion	665.49398676	Eh
Electronic Energy	-1447.65757446	Eh
One Electron Energy	-2396.05620705	Eh
Two Electron Energy	948.39863259	Eh
Potential Energy	-1559.38058573	Eh
Kinetic Energy	777.21699803	Eh
Virial Ratio	2.00636449

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.91998	3.99000	2.07002
y	7.56974	-6.45772	1.11202
z	2.00479	-0.99055	1.01423
μ [Debye]			6.50533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1635877	Eh
Dispersion correction	-0.007785	Eh
Final Single Point Energy	-782.10011309	Eh
CPCM Dielectric	-0.150216	Eh
Nuclear Repulsion	665.49398676	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