/6H2O/6Agua-BF3/basicity/water CONF56

Title:	/6H2O/6Agua-BF3/basicity/water CONF56_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498298
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 CONF56_orca
B	0.261109	-0.903716	0.595758
F	0.227342	0.048704	-0.462746
F	0.357414	-0.221953	1.811203
F	-0.925653	-1.638277	0.577528
O	1.418058	-1.757239	0.347674
H	-1.205417	0.969876	-0.594162
H	2.569110	-1.394018	-0.343758
H	2.988557	0.944739	-2.959231
H	-1.187497	1.632892	2.318139
H	-3.392587	-1.159645	-0.321906
O	3.447638	-1.128324	-0.885380
H	3.591024	-1.800705	-1.568786
O	-2.055790	1.441394	-0.438350
H	-1.987010	1.807907	0.532855
H	3.270311	-0.223079	-1.368916
H	-2.804744	0.719090	-0.469244
O	-1.796546	2.267668	1.919323
H	-1.303133	3.096610	1.895533
O	2.976692	1.066900	-2.001755
H	2.054659	1.260369	-1.791423
O	-3.835850	-0.326689	-0.526844
H	-4.445439	-0.188397	0.208181
H	1.630553	-2.345593	1.081862

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	F2	1.424316
B1	F3	1.396919
B1	O5	1.458965
B1	F4	1.395821
O5	H23	0.964545
H6	O13	0.984754
H7	O11	1.065720
H8	O19	0.965311
H9	O17	0.965886
H10	O21	0.965555
O11	H12	0.969381
O11	H15	1.041499
O13	H14	1.040337
O13	H16	1.040966
O17	H18	0.964970
O19	H20	0.965305
O21	H22	0.964876

Solvation input


CPCM Dielectric	-0.14944382Eh
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	-782.16365386	Eh
Nuclear Repulsion	667.39235426	Eh
Electronic Energy	-1449.55600812	Eh
One Electron Energy	-2399.83318569	Eh
Two Electron Energy	950.27717757	Eh
Potential Energy	-1559.38782203	Eh
Kinetic Energy	777.22416817	Eh
Virial Ratio	2.00635529

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01743	0.81036	0.79293
y	6.28200	-5.64384	0.63816
z	-6.13537	4.45545	-1.67992
μ [Debye]			4.99261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16365386	Eh
Dispersion correction	-0.00776851	Eh
Final Single Point Energy	-782.10086392	Eh
CPCM Dielectric	-0.14944382	Eh
Nuclear Repulsion	667.39235426	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF56_orca
B	0.261567	-0.903198	0.596916
F	0.229577	0.050729	-0.460479
F	0.356824	-0.223048	1.813624
F	-0.925496	-1.637365	0.576225
O	1.418807	-1.756704	0.349022
H	-1.205170	0.970113	-0.593140
H	2.570145	-1.394084	-0.342697
H	2.987275	0.943877	-2.960911
H	-1.188368	1.632970	2.318036
H	-3.391297	-1.159594	-0.323623
O	3.447383	-1.129025	-0.886561
H	3.588544	-1.801852	-1.570010
O	-2.055752	1.441439	-0.437857
H	-1.986818	1.809485	0.532804
H	3.269895	-0.223664	-1.369954
H	-2.804595	0.718599	-0.467900
O	-1.797748	2.267747	1.919750
H	-1.304332	3.096809	1.895623
O	2.977459	1.066020	-2.003464
H	2.056331	1.262792	-1.791476
O	-3.835727	-0.327172	-0.528085
H	-4.445597	-0.190015	0.207300
H	1.629894	-2.346352	1.082401

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	F2	1.424459
B1	F3	1.397160
B1	O5	1.459153
B1	F4	1.395904
O5	H23	0.964410
H6	O13	0.984759
H7	O11	1.065641
H8	O19	0.965256
H9	O17	0.965877
H10	O21	0.965530
O11	H12	0.969394
O11	H15	1.041561
O13	H14	1.040381
O13	H16	1.041233
O17	H18	0.965083
O19	H20	0.965471
O21	H22	0.965166

Solvation input


CPCM Dielectric	-0.14944016Eh
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	-782.16360333	Eh
Nuclear Repulsion	667.32222503	Eh
Electronic Energy	-1449.48582837	Eh
One Electron Energy	-2399.69424135	Eh
Two Electron Energy	950.20841298	Eh
Potential Energy	-1559.38460529	Eh
Kinetic Energy	777.22100196	Eh
Virial Ratio	2.00635933

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02376	0.81256	0.78880
y	6.27813	-5.63922	0.63892
z	-6.14412	4.46310	-1.68102
μ [Debye]			4.99142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16360333	Eh
Dispersion correction	-0.00776721	Eh
Final Single Point Energy	-782.10082552	Eh
CPCM Dielectric	-0.14944016	Eh
Nuclear Repulsion	667.32222503	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF56_orca
B	0.262000	-0.903014	0.598400
F	0.229852	0.050818	-0.459193
F	0.358126	-0.222689	1.815138
F	-0.925277	-1.636901	0.578549
O	1.419043	-1.756851	0.350050
H	-1.205037	0.971055	-0.591783
H	2.569433	-1.393936	-0.343560
H	2.989015	0.944439	-2.961790
H	-1.189376	1.633157	2.319131
H	-3.389926	-1.159390	-0.325098
O	3.446549	-1.129471	-0.887636
H	3.587066	-1.802597	-1.570957
O	-2.055761	1.442178	-0.436904
H	-1.988703	1.807599	0.534910
H	3.269707	-0.223915	-1.371076
H	-2.805016	0.719630	-0.470824
O	-1.798658	2.267984	1.920778
H	-1.304678	3.096740	1.895359
O	2.977863	1.065830	-2.004278
H	2.056355	1.262139	-1.793399
O	-3.835125	-0.327407	-0.529666
H	-4.444872	-0.190433	0.206036
H	1.630226	-2.346455	1.083348

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	F2	1.424546
B1	F3	1.397331
B1	O5	1.459268
B1	F4	1.395927
O5	H23	0.964343
H6	O13	0.984721
H7	O11	1.065501
H8	O19	0.965241
H9	O17	0.965875
H10	O21	0.965529
O11	H12	0.969418
O11	H15	1.041642
O13	H14	1.040409
O13	H16	1.041446
O17	H18	0.965142
O19	H20	0.965497
O21	H22	0.965303

Solvation input


CPCM Dielectric	-0.14945835Eh
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	-782.16362276	Eh
Nuclear Repulsion	667.25381168	Eh
Electronic Energy	-1449.41743445	Eh
One Electron Energy	-2399.55977878	Eh
Two Electron Energy	950.14234433	Eh
Potential Energy	-1559.38355460	Eh
Kinetic Energy	777.21993183	Eh
Virial Ratio	2.00636074

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02880	0.81534	0.78654
y	6.27529	-5.63744	0.63785
z	-6.16071	4.47152	-1.68920
μ [Debye]			5.00604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16362276	Eh
Dispersion correction	-0.00776585	Eh
Final Single Point Energy	-782.10086176	Eh
CPCM Dielectric	-0.14945835	Eh
Nuclear Repulsion	667.25381168	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF56_orca
B	0.262404	-0.902793	0.599653
F	0.229732	0.050831	-0.458058
F	0.358864	-0.222256	1.816227
F	-0.924792	-1.636726	0.580564
O	1.419269	-1.756711	0.351035
H	-1.204891	0.971833	-0.591798
H	2.568723	-1.393935	-0.344590
H	2.989715	0.944245	-2.962721
H	-1.190553	1.632767	2.319683
H	-3.390198	-1.159893	-0.327097
O	3.445800	-1.129617	-0.888556
H	3.586533	-1.803140	-1.571458
O	-2.055887	1.442273	-0.436809
H	-1.988004	1.809342	0.534387
H	3.269043	-0.224304	-1.372597
H	-2.804250	0.718900	-0.468569
O	-1.799506	2.267762	1.921039
H	-1.306029	3.096812	1.897637
O	2.978426	1.065785	-2.005203
H	2.056875	1.261532	-1.794480
O	-3.834449	-0.327246	-0.531117
H	-4.444808	-0.190737	0.203953
H	1.630789	-2.346215	1.084398

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	F2	1.424506
B1	F3	1.397314
B1	O5	1.459220
B1	F4	1.395871
O5	H23	0.964405
H6	O13	0.984647
H7	O11	1.065376
H8	O19	0.965267
H9	O17	0.965898
H10	O21	0.965549
O11	H12	0.969430
O11	H15	1.041696
O13	H14	1.040466
O13	H16	1.041309
O17	H18	0.965086
O19	H20	0.965390
O21	H22	0.965143

Solvation input


CPCM Dielectric	-0.14950622Eh
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	-782.16360357	Eh
Nuclear Repulsion	667.22623135	Eh
Electronic Energy	-1449.38983492	Eh
One Electron Energy	-2399.50794971	Eh
Two Electron Energy	950.11811479	Eh
Potential Energy	-1559.38483159	Eh
Kinetic Energy	777.22122803	Eh
Virial Ratio	2.00635903

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.03228	0.81755	0.78526
y	6.27313	-5.63587	0.63727
z	-6.17187	4.48004	-1.69183
μ [Debye]			5.01002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16360357	Eh
Dispersion correction	-0.00776462	Eh
Final Single Point Energy	-782.10085707	Eh
CPCM Dielectric	-0.14950622	Eh
Nuclear Repulsion	667.22623135	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF56_orca
B	0.263278	-0.901861	0.601945
F	0.231545	0.053110	-0.454469
F	0.358496	-0.222891	1.819477
F	-0.923889	-1.635693	0.580862
O	1.420254	-1.755495	0.353334
H	-1.204822	0.972465	-0.590368
H	2.569376	-1.394363	-0.344469
H	2.988650	0.942470	-2.965209
H	-1.192176	1.632943	2.321188
H	-3.388680	-1.159867	-0.330063
O	3.445046	-1.130603	-0.890651
H	3.583625	-1.804447	-1.573674
O	-2.055955	1.442691	-0.435989
H	-1.989224	1.808944	0.535702
H	3.268365	-0.225100	-1.374594
H	-2.804203	0.719352	-0.469494
O	-1.801242	2.267656	1.922232
H	-1.307990	3.096766	1.898685
O	2.979559	1.064781	-2.007734
H	2.058990	1.263033	-1.795328
O	-3.833415	-0.327299	-0.533464
H	-4.443716	-0.191779	0.201611
H	1.630938	-2.346308	1.085974

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	F2	1.424425
B1	F3	1.397301
B1	O5	1.459141
B1	F4	1.395822
O5	H23	0.964473
H6	O13	0.984567
H7	O11	1.065215
H8	O19	0.965298
H9	O17	0.965913
H10	O21	0.965573
O11	H12	0.969428
O11	H15	1.041803
O13	H14	1.040566
O13	H16	1.041257
O17	H18	0.965026
O19	H20	0.965333
O21	H22	0.964971

Solvation input


CPCM Dielectric	-0.14950887Eh
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	-782.16358697	Eh
Nuclear Repulsion	667.16481040	Eh
Electronic Energy	-1449.32839737	Eh
One Electron Energy	-2399.38849333	Eh
Two Electron Energy	950.06009595	Eh
Potential Energy	-1559.38589040	Eh
Kinetic Energy	777.22230343	Eh
Virial Ratio	2.00635762

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.04164	0.82132	0.77968
y	6.26458	-5.62992	0.63466
z	-6.19211	4.49410	-1.69801
μ [Debye]			5.01575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16358697	Eh
Dispersion correction	-0.00776268	Eh
Final Single Point Energy	-782.10085665	Eh
CPCM Dielectric	-0.14950887	Eh
Nuclear Repulsion	667.1648104	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF56_orca
B	0.263868	-0.901169	0.603507
F	0.232304	0.053527	-0.453129
F	0.359992	-0.221989	1.820894
F	-0.923673	-1.634528	0.583030
O	1.420594	-1.755031	0.354609
H	-1.204359	0.973158	-0.589129
H	2.569417	-1.394811	-0.344678
H	2.990476	0.942879	-2.966277
H	-1.193986	1.632328	2.322064
H	-3.387470	-1.159605	-0.332161
O	3.444417	-1.131756	-0.892071
H	3.581448	-1.805471	-1.575533
O	-2.055718	1.443183	-0.435324
H	-1.989633	1.809662	0.536342
H	3.268484	-0.225662	-1.375343
H	-2.803840	0.719585	-0.469471
O	-1.802943	2.267287	1.923376
H	-1.309365	3.096265	1.899834
O	2.979465	1.063925	-2.008672
H	2.058542	1.262647	-1.797857
O	-3.832846	-0.327340	-0.535292
H	-4.443818	-0.192810	0.199627
H	1.631458	-2.345772	1.087139

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	F2	1.424402
B1	F3	1.397339
B1	O5	1.459125
B1	F4	1.395883
O5	H23	0.964385
H6	O13	0.984577
H7	O11	1.065111
H8	O19	0.965288
H9	O17	0.965895
H10	O21	0.965550
O11	H12	0.969428
O11	H15	1.041878
O13	H14	1.040581
O13	H16	1.041368
O17	H18	0.965079
O19	H20	0.965418
O21	H22	0.965138

Solvation input


CPCM Dielectric	-0.14951347Eh
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	-782.16355042	Eh
Nuclear Repulsion	667.12199638	Eh
Electronic Energy	-1449.28554681	Eh
One Electron Energy	-2399.30622608	Eh
Two Electron Energy	950.02067928	Eh
Potential Energy	-1559.38444581	Eh
Kinetic Energy	777.22089539	Eh
Virial Ratio	2.00635940

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.04760	0.82617	0.77857
y	6.25866	-5.62394	0.63472
z	-6.20726	4.50309	-1.70417
μ [Debye]			5.02816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16355042	Eh
Dispersion correction	-0.00776161	Eh
Final Single Point Energy	-782.10083045	Eh
CPCM Dielectric	-0.14951347	Eh
Nuclear Repulsion	667.12199638	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF56_orca
B	0.264682	-0.900179	0.605594
F	0.233258	0.054625	-0.450911
F	0.361095	-0.221252	1.823131
F	-0.923045	-1.633358	0.585162
O	1.421286	-1.754071	0.356430
H	-1.203560	0.974386	-0.587699
H	2.569331	-1.394847	-0.345235
H	2.990467	0.942008	-2.968477
H	-1.196369	1.631801	2.323876
H	-3.386581	-1.159608	-0.335461
O	3.443610	-1.132616	-0.893825
H	3.580104	-1.807360	-1.576398
O	-2.055295	1.443893	-0.434435
H	-1.990395	1.809668	0.537561
H	3.267254	-0.227232	-1.378370
H	-2.803142	0.719937	-0.470088
O	-1.805120	2.266743	1.924875
H	-1.311636	3.095856	1.901939
O	2.980289	1.062862	-2.010871
H	2.059778	1.263120	-1.799359
O	-3.831984	-0.327160	-0.537718
H	-4.443561	-0.193726	0.197086
H	1.632352	-2.344992	1.088657

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	F2	1.424374
B1	F3	1.397367
B1	O5	1.459091
B1	F4	1.395946
O5	H23	0.964310
H6	O13	0.984571
H7	O11	1.064932
H8	O19	0.965256
H9	O17	0.965883
H10	O21	0.965537
O11	H12	0.969441
O11	H15	1.041924
O13	H14	1.040567
O13	H16	1.041469
O17	H18	0.965133
O19	H20	0.965495
O21	H22	0.965281

Solvation input


CPCM Dielectric	-0.14954062Eh
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	-782.16354578	Eh
Nuclear Repulsion	667.05885700	Eh
Electronic Energy	-1449.22240278	Eh
One Electron Energy	-2399.18455590	Eh
Two Electron Energy	949.96215312	Eh
Potential Energy	-1559.38422230	Eh
Kinetic Energy	777.22067652	Eh
Virial Ratio	2.00635967

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.05646	0.83093	0.77447
y	6.24925	-5.61747	0.63178
z	-6.22636	4.51583	-1.71053
μ [Debye]			5.03563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16354578	Eh
Dispersion correction	-0.00775981	Eh
Final Single Point Energy	-782.10084412	Eh
CPCM Dielectric	-0.14954062	Eh
Nuclear Repulsion	667.058857	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF56_orca
B	0.264682	-0.900179	0.605594
F	0.233258	0.054625	-0.450911
F	0.361095	-0.221252	1.823131
F	-0.923045	-1.633358	0.585162
O	1.421286	-1.754071	0.356430
H	-1.203560	0.974386	-0.587699
H	2.569331	-1.394847	-0.345235
H	2.990467	0.942008	-2.968477
H	-1.196369	1.631801	2.323876
H	-3.386581	-1.159608	-0.335461
O	3.443610	-1.132616	-0.893825
H	3.580104	-1.807360	-1.576398
O	-2.055295	1.443893	-0.434435
H	-1.990395	1.809668	0.537561
H	3.267254	-0.227232	-1.378370
H	-2.803142	0.719937	-0.470088
O	-1.805120	2.266743	1.924875
H	-1.311636	3.095856	1.901939
O	2.980289	1.062862	-2.010871
H	2.059778	1.263120	-1.799359
O	-3.831984	-0.327160	-0.537718
H	-4.443561	-0.193726	0.197086
H	1.632352	-2.344992	1.088657

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	F2	1.424374
B1	F3	1.397367
B1	O5	1.459091
B1	F4	1.395946
O5	H23	0.964310
H6	O13	0.984571
H7	O11	1.064932
H8	O19	0.965256
H9	O17	0.965883
H10	O21	0.965537
O11	H12	0.969441
O11	H15	1.041924
O13	H14	1.040567
O13	H16	1.041469
O17	H18	0.965133
O19	H20	0.965495
O21	H22	0.965281

Solvation input


CPCM Dielectric	-0.14954722Eh
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	-782.16354964	Eh
Nuclear Repulsion	667.05885700	Eh
Electronic Energy	-1449.22240664	Eh
One Electron Energy	-2399.18471333	Eh
Two Electron Energy	949.96230670	Eh
Potential Energy	-1559.38423286	Eh
Kinetic Energy	777.22068323	Eh
Virial Ratio	2.00635967

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.05646	0.83114	0.77468
y	6.24925	-5.61725	0.63200
z	-6.22636	4.51574	-1.71062
μ [Debye]			5.03621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16354964	Eh
Dispersion correction	-0.00775981	Eh
Final Single Point Energy	-782.10084798	Eh
CPCM Dielectric	-0.14954722	Eh
Nuclear Repulsion	667.058857	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