/6H2O/6Agua-BF3/basicity/water CONF65

Title:	/6H2O/6Agua-BF3/basicity/water CONF65_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498318
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 CONF65_orca
B	0.446211	-0.371075	0.486131
F	0.313599	-1.334362	-0.507979
F	0.120303	0.908577	-0.063441
F	-0.445775	-0.623012	1.530922
O	1.823469	-0.383136	0.963760
H	-1.520486	1.252486	-0.309705
H	2.935316	-0.657881	0.168577
H	2.052300	-2.063860	-2.455219
H	-3.898552	3.749043	0.718628
H	-4.093274	-0.477341	1.268647
O	3.789833	-0.890394	-0.420156
H	4.343112	-1.505002	0.085108
O	-2.494173	1.387636	-0.386120
H	-2.759707	2.180751	0.231381
H	3.479707	-1.379668	-1.287752
H	-2.948624	0.526828	-0.028993
O	-3.151800	3.282913	1.113669
H	-2.438742	3.933897	1.136227
O	3.016434	-2.041442	-2.501417
H	3.214077	-1.471203	-3.254431
O	-3.561921	-0.718726	0.499442
H	-2.827097	-1.228171	0.864426
H	2.017514	0.323394	1.591231

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	F3	1.430299
B1	F2	1.390598
B1	O5	1.457777
B1	F4	1.396674
O5	H23	0.964654
H6	O13	0.985987
H7	O11	1.063423
H8	O19	0.965500
H9	O17	0.964869
H10	O21	0.965546
O11	H12	0.969099
O11	H15	1.043211
O13	H14	1.039638
O13	H16	1.036849
O17	H18	0.965785
O19	H20	0.965021
O21	H22	0.965771

Solvation input


CPCM Dielectric	-0.14635290Eh
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	-782.16178686	Eh
Nuclear Repulsion	647.48381244	Eh
Electronic Energy	-1429.64559929	Eh
One Electron Energy	-2361.28782603	Eh
Two Electron Energy	931.64222673	Eh
Potential Energy	-1559.39909201	Eh
Kinetic Energy	777.23730515	Eh
Virial Ratio	2.00633588

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.27626	2.36563	0.08937
y	4.76940	-2.50696	2.26244
z	-2.98035	2.73066	-0.24969
μ [Debye]			5.79003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16178686	Eh
Dispersion correction	-0.00734685	Eh
Final Single Point Energy	-782.10029996	Eh
CPCM Dielectric	-0.1463529	Eh
Nuclear Repulsion	647.48381244	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF65_orca
B	0.450490	-0.372370	0.493007
F	0.317070	-1.333840	-0.502054
F	0.119168	0.906870	-0.054374
F	-0.435992	-0.630630	1.540214
O	1.829131	-0.379927	0.966336
H	-1.515931	1.251559	-0.301115
H	2.938257	-0.655275	0.168869
H	2.044567	-2.060537	-2.452095
H	-3.900615	3.749643	0.713281
H	-4.098466	-0.479658	1.258979
O	3.790828	-0.890280	-0.422993
H	4.343932	-1.507260	0.079423
O	-2.488860	1.386797	-0.385435
H	-2.758718	2.183989	0.225986
H	3.478052	-1.376212	-1.290933
H	-2.946418	0.528551	-0.027375
O	-3.154577	3.284426	1.110920
H	-2.443036	3.935833	1.134937
O	3.008742	-2.040651	-2.501212
H	3.206006	-1.474426	-3.257538
O	-3.562345	-0.717725	0.492452
H	-2.833466	-1.233972	0.859004
H	2.023832	0.325370	1.594715

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	F3	1.430334
B1	F2	1.390098
B1	O5	1.457652
B1	F4	1.396134
O5	H23	0.964475
H6	O13	0.985896
H7	O11	1.064145
H8	O19	0.965630
H9	O17	0.964944
H10	O21	0.965228
O11	H12	0.969025
O11	H15	1.042727
O13	H14	1.040276
O13	H16	1.036413
O17	H18	0.964986
O19	H20	0.965170
O21	H22	0.965472

Solvation input


CPCM Dielectric	-0.14632494Eh
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	-782.16173635	Eh
Nuclear Repulsion	647.44515925	Eh
Electronic Energy	-1429.60689560	Eh
One Electron Energy	-2361.22009066	Eh
Two Electron Energy	931.61319506	Eh
Potential Energy	-1559.40422050	Eh
Kinetic Energy	777.24248415	Eh
Virial Ratio	2.00632911

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.32082	2.38696	0.06614
y	4.78685	-2.52471	2.26214
z	-3.04700	2.78138	-0.26562
μ [Debye]			5.79184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16173635	Eh
Dispersion correction	-0.00734252	Eh
Final Single Point Energy	-782.10029397	Eh
CPCM Dielectric	-0.14632494	Eh
Nuclear Repulsion	647.44515925	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF65_orca
B	0.460562	-0.374546	0.508784
F	0.327042	-1.332520	-0.488709
F	0.118757	0.904554	-0.033767
F	-0.417806	-0.643310	1.558867
O	1.842242	-0.373486	0.973690
H	-1.504685	1.245234	-0.292917
H	2.943754	-0.650471	0.170045
H	2.027212	-2.056090	-2.448625
H	-3.906955	3.747836	0.695299
H	-4.106916	-0.479759	1.241887
O	3.790490	-0.890159	-0.430825
H	4.348239	-1.506072	0.067651
O	-2.476845	1.387321	-0.380834
H	-2.744302	2.180678	0.236782
H	3.468229	-1.378926	-1.292698
H	-2.940599	0.527243	-0.035334
O	-3.163224	3.289087	1.105107
H	-2.455156	3.943469	1.130431
O	2.991194	-2.038536	-2.503974
H	3.185528	-1.473337	-3.261846
O	-3.567365	-0.715124	0.477325
H	-2.846689	-1.242780	0.843530
H	2.038773	0.330008	1.603262

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	F3	1.430835
B1	F2	1.389437
B1	O5	1.457799
B1	F4	1.395148
O5	H23	0.964308
H6	O13	0.986414
H7	O11	1.065578
H8	O19	0.965729
H9	O17	0.965158
H10	O21	0.964918
O11	H12	0.968974
O11	H15	1.041907
O13	H14	1.040384
O13	H16	1.036423
O17	H18	0.964478
O19	H20	0.965187
O21	H22	0.965350

Solvation input


CPCM Dielectric	-0.14610831Eh
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	-782.16168872	Eh
Nuclear Repulsion	647.28377999	Eh
Electronic Energy	-1429.44546871	Eh
One Electron Energy	-2360.89459537	Eh
Two Electron Energy	931.44912666	Eh
Potential Energy	-1559.40613906	Eh
Kinetic Energy	777.24445034	Eh
Virial Ratio	2.00632650

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.40865	2.44595	0.03730
y	4.80189	-2.56133	2.24056
z	-3.19356	2.89414	-0.29943
μ [Debye]			5.74647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16168872	Eh
Dispersion correction	-0.00733488	Eh
Final Single Point Energy	-782.10032753	Eh
CPCM Dielectric	-0.14610831	Eh
Nuclear Repulsion	647.28377999	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF65_orca
B	0.470489	-0.376732	0.524108
F	0.337518	-1.330869	-0.476913
F	0.119903	0.903630	-0.011823
F	-0.402181	-0.653991	1.575776
O	1.855304	-0.368978	0.980704
H	-1.492156	1.244587	-0.274358
H	2.947271	-0.649255	0.169915
H	2.009179	-2.051696	-2.442445
H	-3.912144	3.745268	0.681933
H	-4.115386	-0.481392	1.224048
O	3.790689	-0.888882	-0.437429
H	4.352071	-1.505417	0.056255
O	-2.463957	1.386430	-0.376859
H	-2.742270	2.180814	0.233360
H	3.462501	-1.376717	-1.297116
H	-2.933206	0.525974	-0.038530
O	-3.168662	3.291488	1.097664
H	-2.463608	3.949812	1.124740
O	2.972690	-2.036980	-2.505309
H	3.162762	-1.473582	-3.265419
O	-3.571855	-0.714809	0.461541
H	-2.857975	-1.251565	0.828375
H	2.054317	0.333225	1.611065

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	F3	1.431593
B1	F2	1.389281
B1	O5	1.458168
B1	F4	1.394429
O5	H23	0.964391
H6	O13	0.987433
H7	O11	1.066603
H8	O19	0.965672
H9	O17	0.965150
H10	O21	0.965053
O11	H12	0.969014
O11	H15	1.041514
O13	H14	1.039650
O13	H16	1.036844
O17	H18	0.965000
O19	H20	0.965045
O21	H22	0.965556

Solvation input


CPCM Dielectric	-0.14598750Eh
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	-782.16168796	Eh
Nuclear Repulsion	647.17017113	Eh
Electronic Energy	-1429.33185908	Eh
One Electron Energy	-2360.67247275	Eh
Two Electron Energy	931.34061367	Eh
Potential Energy	-1559.40442875	Eh
Kinetic Energy	777.24274079	Eh
Virial Ratio	2.00632871

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.50169	2.50251	0.00082
y	4.81885	-2.58783	2.23103
z	-3.33274	3.00608	-0.32666
μ [Debye]			5.73128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16168796	Eh
Dispersion correction	-0.00732914	Eh
Final Single Point Energy	-782.10036778	Eh
CPCM Dielectric	-0.1459875	Eh
Nuclear Repulsion	647.17017113	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF65_orca
B	0.483694	-0.379080	0.542221
F	0.351095	-1.326598	-0.465573
F	0.122321	0.905227	0.019249
F	-0.381834	-0.668659	1.595509
O	1.872370	-0.365889	0.987979
H	-1.475032	1.241883	-0.246651
H	2.955735	-0.645255	0.172382
H	1.982468	-2.045542	-2.428775
H	-3.918531	3.740405	0.659597
H	-4.126553	-0.487058	1.196693
O	3.792406	-0.886141	-0.446204
H	4.358738	-1.504568	0.039559
O	-2.445691	1.384878	-0.367971
H	-2.736718	2.181725	0.230022
H	3.453964	-1.371313	-1.302889
H	-2.923766	0.527393	-0.034287
O	-3.175534	3.296178	1.086163
H	-2.475937	3.961091	1.115662
O	2.944913	-2.035748	-2.504822
H	3.126733	-1.474188	-3.268181
O	-3.576135	-0.716810	0.437573
H	-2.872158	-1.265574	0.806139
H	2.074516	0.334062	1.620094

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	F3	1.433016
B1	F2	1.389612
B1	O5	1.458525
B1	F4	1.393704
O5	H23	0.964554
H6	O13	0.988608
H7	O11	1.068032
H8	O19	0.965494
H9	O17	0.965060
H10	O21	0.965406
O11	H12	0.969097
O11	H15	1.041078
O13	H14	1.037910
O13	H16	1.036909
O17	H18	0.965617
O19	H20	0.964948
O21	H22	0.965695

Solvation input


CPCM Dielectric	-0.14589596Eh
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	-782.16170625	Eh
Nuclear Repulsion	647.10193613	Eh
Electronic Energy	-1429.26364238	Eh
One Electron Energy	-2360.53269634	Eh
Two Electron Energy	931.26905396	Eh
Potential Energy	-1559.40284071	Eh
Kinetic Energy	777.24113446	Eh
Virial Ratio	2.00633082

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.62765	2.57930	-0.04834
y	4.83461	-2.61425	2.22036
z	-3.49726	3.14545	-0.35181
μ [Debye]			5.71543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16170625	Eh
Dispersion correction	-0.00732455	Eh
Final Single Point Energy	-782.100402	Eh
CPCM Dielectric	-0.14589596	Eh
Nuclear Repulsion	647.10193613	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF65_orca
B	0.480202	-0.378292	0.535542
F	0.345692	-1.326795	-0.471240
F	0.123743	0.905796	0.010080
F	-0.387642	-0.663549	1.588272
O	1.867386	-0.369786	0.984651
H	-1.478071	1.243825	-0.249632
H	2.953197	-0.648346	0.170677
H	1.988617	-2.046971	-2.425356
H	-3.916790	3.741081	0.663737
H	-4.123062	-0.486704	1.204194
O	3.793385	-0.885235	-0.443492
H	4.358168	-1.503841	0.043591
O	-2.448508	1.385260	-0.367992
H	-2.738673	2.181301	0.231586
H	3.459340	-1.369275	-1.302335
H	-2.924427	0.526636	-0.035144
O	-3.173939	3.295832	1.088975
H	-2.473541	3.959327	1.117167
O	2.950917	-2.036173	-2.502400
H	3.130979	-1.474352	-3.266068
O	-3.575300	-0.716294	0.443388
H	-2.869858	-1.264237	0.809569
H	2.069324	0.331188	1.615667

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	F3	1.432500
B1	F2	1.389734
B1	O5	1.458098
B1	F4	1.393831
O5	H23	0.964533
H6	O13	0.987806
H7	O11	1.067350
H8	O19	0.965440
H9	O17	0.964832
H10	O21	0.965184
O11	H12	0.968970
O11	H15	1.040909
O13	H14	1.037965
O13	H16	1.036591
O17	H18	0.965183
O19	H20	0.965015
O21	H22	0.965390

Solvation input


CPCM Dielectric	-0.14592296Eh
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	-782.16173756	Eh
Nuclear Repulsion	647.22653551	Eh
Electronic Energy	-1429.38827307	Eh
One Electron Energy	-2360.77285799	Eh
Two Electron Energy	931.38458492	Eh
Potential Energy	-1559.40876654	Eh
Kinetic Energy	777.24702898	Eh
Virial Ratio	2.00632323

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.59569	2.55923	-0.03646
y	4.82254	-2.60283	2.21970
z	-3.43929	3.09695	-0.34234
μ [Debye]			5.70950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16173756	Eh
Dispersion correction	-0.00732885	Eh
Final Single Point Energy	-782.10040126	Eh
CPCM Dielectric	-0.14592296	Eh
Nuclear Repulsion	647.22653551	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF65_orca
B	0.482860	-0.379087	0.535658
F	0.346478	-1.324094	-0.474345
F	0.126406	0.906534	0.014098
F	-0.383505	-0.667688	1.588564
O	1.870183	-0.372248	0.983557
H	-1.473345	1.244688	-0.240491
H	2.956546	-0.647551	0.170095
H	1.983343	-2.045364	-2.414854
H	-3.918545	3.740360	0.656720
H	-4.125879	-0.488886	1.200201
O	3.795951	-0.883231	-0.445996
H	4.363117	-1.500261	0.040215
O	-2.442968	1.385472	-0.363914
H	-2.736973	2.181772	0.233164
H	3.458464	-1.370258	-1.301300
H	-2.920650	0.526441	-0.035601
O	-3.176695	3.298577	1.087294
H	-2.478125	3.963523	1.115997
O	2.945047	-2.036385	-2.500078
H	3.119316	-1.474115	-3.264825
O	-3.576551	-0.715498	0.439765
H	-2.875711	-1.270396	0.804374
H	2.072372	0.328079	1.615162

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	F3	1.432447
B1	F2	1.389872
B1	O5	1.457850
B1	F4	1.393732
O5	H23	0.964502
H6	O13	0.987533
H7	O11	1.067574
H8	O19	0.965515
H9	O17	0.964836
H10	O21	0.965079
O11	H12	0.968919
O11	H15	1.040499
O13	H14	1.037803
O13	H16	1.036293
O17	H18	0.964872
O19	H20	0.965067
O21	H22	0.965416

Solvation input


CPCM Dielectric	-0.14588590Eh
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	-782.16177179	Eh
Nuclear Repulsion	647.26982404	Eh
Electronic Energy	-1429.43159583	Eh
One Electron Energy	-2360.85246610	Eh
Two Electron Energy	931.42087027	Eh
Potential Energy	-1559.41117042	Eh
Kinetic Energy	777.24939864	Eh
Virial Ratio	2.00632020

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.62409	2.57515	-0.04894
y	4.82105	-2.60782	2.21323
z	-3.43867	3.10223	-0.33644
μ [Debye]			5.69158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16177179	Eh
Dispersion correction	-0.00732976	Eh
Final Single Point Energy	-782.10041037	Eh
CPCM Dielectric	-0.1458859	Eh
Nuclear Repulsion	647.26982404	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF65_orca
B	0.482860	-0.379087	0.535658
F	0.346478	-1.324094	-0.474345
F	0.126406	0.906534	0.014098
F	-0.383505	-0.667688	1.588564
O	1.870183	-0.372248	0.983557
H	-1.473345	1.244688	-0.240491
H	2.956546	-0.647551	0.170095
H	1.983343	-2.045364	-2.414854
H	-3.918545	3.740360	0.656720
H	-4.125879	-0.488886	1.200201
O	3.795951	-0.883231	-0.445996
H	4.363117	-1.500261	0.040215
O	-2.442968	1.385472	-0.363914
H	-2.736973	2.181772	0.233164
H	3.458464	-1.370258	-1.301300
H	-2.920650	0.526441	-0.035601
O	-3.176695	3.298577	1.087294
H	-2.478125	3.963523	1.115997
O	2.945047	-2.036385	-2.500078
H	3.119316	-1.474115	-3.264825
O	-3.576551	-0.715498	0.439765
H	-2.875711	-1.270396	0.804374
H	2.072372	0.328079	1.615162

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	F3	1.432447
B1	F2	1.389872
B1	O5	1.457850
B1	F4	1.393732
O5	H23	0.964502
H6	O13	0.987533
H7	O11	1.067574
H8	O19	0.965515
H9	O17	0.964836
H10	O21	0.965079
O11	H12	0.968919
O11	H15	1.040499
O13	H14	1.037803
O13	H16	1.036293
O17	H18	0.964872
O19	H20	0.965067
O21	H22	0.965416

Solvation input


CPCM Dielectric	-0.14588192Eh
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	-782.16176164	Eh
Nuclear Repulsion	647.26982404	Eh
Electronic Energy	-1429.43158569	Eh
One Electron Energy	-2360.85196667	Eh
Two Electron Energy	931.42038098	Eh
Potential Energy	-1559.41058899	Eh
Kinetic Energy	777.24882735	Eh
Virial Ratio	2.00632093

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.62409	2.57519	-0.04890
y	4.82105	-2.60779	2.21326
z	-3.43867	3.10234	-0.33633
μ [Debye]			5.69160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16176164	Eh
Dispersion correction	-0.00732976	Eh
Final Single Point Energy	-782.10040023	Eh
CPCM Dielectric	-0.14588192	Eh
Nuclear Repulsion	647.26982404	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