/6H2O/6Agua-BF3/basicity/water CONF82

Title:	/6H2O/6Agua-BF3/basicity/water CONF82_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498342
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 CONF82_orca
B	-0.014361	-1.282365	0.357635
F	0.929835	-2.314455	0.265646
F	-1.280672	-1.840231	0.546293
F	0.305167	-0.434380	1.411216
O	0.005856	-0.455012	-0.881181
H	-1.041698	0.772491	-0.815744
H	1.352710	0.146751	-1.191029
H	4.254685	-0.970625	0.292183
H	-1.514860	3.396482	1.586755
H	-4.313527	0.031941	-0.485683
O	2.306495	0.487767	-1.383327
H	2.432304	1.311009	-0.884941
O	-1.725392	1.503431	-0.709810
H	-1.358571	2.160822	-0.003263
H	2.972243	-0.241089	-0.989809
H	-2.569849	1.052835	-0.327167
O	-0.792001	3.084043	1.029010
H	-0.251001	2.539476	1.614271
O	3.765583	-1.291827	-0.476609
H	3.127640	-1.924839	-0.118142
O	-3.760529	0.334526	0.245014
H	-3.405576	-0.475037	0.632097
H	-0.248381	-0.963539	-1.664189

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	O5	1.489828
B1	F2	1.401848
B1	F4	1.389680
B1	F3	1.396549
O5	H23	0.967645
H6	O13	1.006446
H7	O11	1.031007
H8	O19	0.966143
H9	O17	0.964999
H10	O21	0.965030
O11	H15	1.062689
O11	H12	0.970538
O13	H16	1.030806
O13	H14	1.032438
O17	H18	0.965280
O19	H20	0.967561
O21	H22	0.964996

Solvation input


CPCM Dielectric	-0.16482485Eh
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	-782.16806235	Eh
Nuclear Repulsion	677.47327824	Eh
Electronic Energy	-1459.64134059	Eh
One Electron Energy	-2418.99965503	Eh
Two Electron Energy	959.35831444	Eh
Potential Energy	-1559.38178787	Eh
Kinetic Energy	777.21372552	Eh
Virial Ratio	2.00637448

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24185	0.65932	0.41746
y	13.44788	-10.55380	2.89408
z	-5.01165	4.36440	-0.64726
μ [Debye]			7.61222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16806235	Eh
Dispersion correction	-0.00834707	Eh
Final Single Point Energy	-782.10485417	Eh
CPCM Dielectric	-0.16482485	Eh
Nuclear Repulsion	677.47327824	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF82_orca
B	-0.016420	-1.280556	0.356612
F	0.923871	-2.316296	0.265534
F	-1.284080	-1.834425	0.546594
F	0.306690	-0.431692	1.408257
O	0.005657	-0.454165	-0.883130
H	-1.041119	0.773743	-0.819619
H	1.353355	0.143769	-1.200764
H	4.250063	-0.966423	0.299610
H	-1.508180	3.398663	1.587080
H	-4.315313	0.031951	-0.480080
O	2.308488	0.487558	-1.384097
H	2.428711	1.309518	-0.883935
O	-1.725288	1.504550	-0.709858
H	-1.363678	2.151839	0.008053
H	2.973576	-0.239779	-0.988324
H	-2.572650	1.049497	-0.339762
O	-0.787753	3.081660	1.028974
H	-0.247825	2.537612	1.615067
O	3.767599	-1.288262	-0.472612
H	3.130262	-1.924398	-0.119230
O	-3.757914	0.333637	0.247310
H	-3.402293	-0.476837	0.632571
H	-0.249655	-0.962985	-1.665046

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	O5	1.490091
B1	F2	1.401856
B1	F4	1.389578
B1	F3	1.396362
O5	H23	0.967199
H6	O13	1.007082
H7	O11	1.031543
H8	O19	0.965753
H9	O17	0.964877
H10	O21	0.964782
O11	H15	1.062072
O11	H12	0.969657
O13	H14	1.032057
O13	H16	1.030566
O17	H18	0.964891
O19	H20	0.967340
O21	H22	0.965277

Solvation input


CPCM Dielectric	-0.16477969Eh
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	-782.16801626	Eh
Nuclear Repulsion	677.58639342	Eh
Electronic Energy	-1459.75440968	Eh
One Electron Energy	-2419.22213202	Eh
Two Electron Energy	959.46772234	Eh
Potential Energy	-1559.38671785	Eh
Kinetic Energy	777.21870159	Eh
Virial Ratio	2.00636798

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23368	0.63987	0.40619
y	13.42220	-10.54580	2.87640
z	-5.00762	4.35633	-0.65130
μ [Debye]			7.56707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16801626	Eh
Dispersion correction	-0.00834906	Eh
Final Single Point Energy	-782.10483856	Eh
CPCM Dielectric	-0.16477969	Eh
Nuclear Repulsion	677.58639342	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF82_orca
B	-0.018431	-1.279177	0.355121
F	0.921111	-2.315606	0.265069
F	-1.286343	-1.832151	0.545681
F	0.305433	-0.429171	1.405546
O	0.004089	-0.453892	-0.885480
H	-1.043836	0.772484	-0.821688
H	1.353085	0.143651	-1.198722
H	4.248345	-0.963334	0.303069
H	-1.506830	3.395252	1.588116
H	-4.312711	0.030425	-0.481172
O	2.308084	0.486250	-1.385116
H	2.429452	1.309403	-0.887692
O	-1.727103	1.504200	-0.709868
H	-1.357606	2.155955	-0.000263
H	2.973853	-0.239841	-0.988805
H	-2.570586	1.052309	-0.328074
O	-0.785938	3.079245	1.030125
H	-0.246743	2.533902	1.615584
O	3.767864	-1.286707	-0.469655
H	3.130897	-1.923320	-0.116695
O	-3.758094	0.331286	0.248567
H	-3.401641	-0.479462	0.632595
H	-0.250250	-0.963523	-1.667057

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	O5	1.490199
B1	F2	1.401797
B1	F4	1.389529
B1	F3	1.396315
O5	H23	0.967096
H6	O13	1.007356
H7	O11	1.031572
H8	O19	0.965678
H9	O17	0.964831
H10	O21	0.964695
O11	H15	1.061847
O11	H12	0.969403
O13	H14	1.031917
O13	H16	1.030260
O17	H18	0.964828
O19	H20	0.967256
O21	H22	0.965323

Solvation input


CPCM Dielectric	-0.16462957Eh
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	-782.16807444	Eh
Nuclear Repulsion	677.70085464	Eh
Electronic Energy	-1459.86892908	Eh
One Electron Energy	-2419.44461344	Eh
Two Electron Energy	959.57568436	Eh
Potential Energy	-1559.38816037	Eh
Kinetic Energy	777.22008593	Eh
Virial Ratio	2.00636626

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20887	0.63136	0.42250
y	13.41174	-10.53386	2.87788
z	-4.99643	4.34533	-0.65111
μ [Debye]			7.57637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16807444	Eh
Dispersion correction	-0.00835205	Eh
Final Single Point Energy	-782.10487663	Eh
CPCM Dielectric	-0.16462957	Eh
Nuclear Repulsion	677.70085464	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF82_orca
B	-0.019884	-1.277745	0.352456
F	0.920977	-2.312792	0.263244
F	-1.287498	-1.831663	0.543188
F	0.302910	-0.426675	1.402322
O	0.002394	-0.453953	-0.889198
H	-1.041544	0.773646	-0.821376
H	1.352309	0.143898	-1.196399
H	4.248991	-0.961784	0.305425
H	-1.502781	3.395092	1.590597
H	-4.315575	0.026869	-0.476619
O	2.306920	0.484875	-1.386156
H	2.429051	1.310130	-0.891501
O	-1.725967	1.504175	-0.710999
H	-1.359565	2.154357	0.001591
H	2.972664	-0.239959	-0.987225
H	-2.570449	1.050440	-0.333287
O	-0.784073	3.076662	1.031052
H	-0.242942	2.532687	1.616371
O	3.766907	-1.286221	-0.466132
H	3.130076	-1.921864	-0.111023
O	-3.756639	0.330761	0.248760
H	-3.398790	-0.478252	0.634745
H	-0.251385	-0.964495	-1.670669

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	O5	1.490246
B1	F2	1.401606
B1	F4	1.389509
B1	F3	1.396442
O5	H23	0.967344
H6	O13	1.007120
H7	O11	1.031288
H8	O19	0.965901
H9	O17	0.964899
H10	O21	0.964849
O11	H15	1.061954
O11	H12	0.969869
O13	H14	1.031878
O13	H16	1.030384
O17	H18	0.965054
O19	H20	0.967315
O21	H22	0.965164

Solvation input


CPCM Dielectric	-0.16442885Eh
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	-782.16802984	Eh
Nuclear Repulsion	677.89056376	Eh
Electronic Energy	-1460.05859360	Eh
One Electron Energy	-2419.82834280	Eh
Two Electron Energy	959.76974920	Eh
Potential Energy	-1559.38506343	Eh
Kinetic Energy	777.21703360	Eh
Virial Ratio	2.00637016

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19626	0.62353	0.42727
y	13.39945	-10.52233	2.87712
z	-4.96780	4.33113	-0.63667
μ [Debye]			7.56831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16802984	Eh
Dispersion correction	-0.00835587	Eh
Final Single Point Energy	-782.10478038	Eh
CPCM Dielectric	-0.16442885	Eh
Nuclear Repulsion	677.89056376	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF82_orca
B	-0.021113	-1.275670	0.350125
F	0.918187	-2.311978	0.261274
F	-1.289485	-1.827568	0.542306
F	0.303490	-0.424044	1.398915
O	0.001494	-0.453185	-0.892549
H	-1.042680	0.773083	-0.824288
H	1.351761	0.141344	-1.205633
H	4.245057	-0.957902	0.313497
H	-1.498082	3.393787	1.590545
H	-4.314603	0.025886	-0.474046
O	2.307145	0.484654	-1.387487
H	2.423916	1.309357	-0.890320
O	-1.726386	1.504024	-0.710945
H	-1.357680	2.152696	0.001764
H	2.972051	-0.239307	-0.985586
H	-2.570047	1.050151	-0.331584
O	-0.779652	3.073996	1.031413
H	-0.239819	2.529056	1.617070
O	3.767395	-1.283249	-0.460547
H	3.130944	-1.921226	-0.108784
O	-3.755505	0.328986	0.251565
H	-3.396568	-0.480346	0.635695
H	-0.253713	-0.964340	-1.673260

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	O5	1.490380
B1	F2	1.401468
B1	F4	1.389458
B1	F3	1.396529
O5	H23	0.967429
H6	O13	1.007261
H7	O11	1.031354
H8	O19	0.966000
H9	O17	0.964902
H10	O21	0.964869
O11	H15	1.061953
O11	H12	0.970023
O13	H14	1.031830
O13	H16	1.030378
O17	H18	0.965077
O19	H20	0.967379
O21	H22	0.965096

Solvation input


CPCM Dielectric	-0.16432994Eh
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	-782.16814151	Eh
Nuclear Repulsion	678.05952057	Eh
Electronic Energy	-1460.22766208	Eh
One Electron Energy	-2420.16122496	Eh
Two Electron Energy	959.93356288	Eh
Potential Energy	-1559.38473632	Eh
Kinetic Energy	777.21659481	Eh
Virial Ratio	2.00637087

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19026	0.61331	0.42305
y	13.37596	-10.51025	2.86571
z	-4.95236	4.31400	-0.63836
μ [Debye]			7.53968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16814151	Eh
Dispersion correction	-0.00836046	Eh
Final Single Point Energy	-782.10487317	Eh
CPCM Dielectric	-0.16432994	Eh
Nuclear Repulsion	678.05952057	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF82_orca
B	-0.022566	-1.275632	0.348104
F	0.917499	-2.311230	0.260245
F	-1.290705	-1.828466	0.539198
F	0.300345	-0.423618	1.397042
O	0.000185	-0.452531	-0.894163
H	-1.044988	0.772394	-0.827410
H	1.351026	0.142032	-1.203788
H	4.243512	-0.954101	0.316832
H	-1.494707	3.390670	1.591332
H	-4.311839	0.025410	-0.473190
O	2.306318	0.483570	-1.389028
H	2.425263	1.309661	-0.895099
O	-1.727393	1.504424	-0.710704
H	-1.356073	2.151477	0.002066
H	2.971658	-0.239645	-0.986747
H	-2.570385	1.050931	-0.329742
O	-0.776234	3.072538	1.031461
H	-0.236548	2.526197	1.615701
O	3.766206	-1.281658	-0.456321
H	3.129316	-1.918114	-0.102883
O	-3.754954	0.328374	0.254027
H	-3.395376	-0.481027	0.637598
H	-0.253456	-0.963446	-1.675419

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	O5	1.490383
B1	F2	1.401394
B1	F4	1.389414
B1	F3	1.396538
O5	H23	0.967331
H6	O13	1.007554
H7	O11	1.031283
H8	O19	0.965857
H9	O17	0.964814
H10	O21	0.964755
O11	H15	1.061860
O11	H12	0.969814
O13	H14	1.031793
O13	H16	1.030254
O17	H18	0.964928
O19	H20	0.967276
O21	H22	0.965170

Solvation input


CPCM Dielectric	-0.16435234Eh
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	-782.16813688	Eh
Nuclear Repulsion	678.17466242	Eh
Electronic Energy	-1460.34279929	Eh
One Electron Energy	-2420.38231746	Eh
Two Electron Energy	960.03951816	Eh
Potential Energy	-1559.38577912	Eh
Kinetic Energy	777.21764224	Eh
Virial Ratio	2.00636951

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.17257	0.60579	0.43322
y	13.37597	-10.51015	2.86583
z	-4.93779	4.29875	-0.63904
μ [Debye]			7.54406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16813688	Eh
Dispersion correction	-0.00836353	Eh
Final Single Point Energy	-782.10484161	Eh
CPCM Dielectric	-0.16435234	Eh
Nuclear Repulsion	678.17466242	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF82_orca
B	-0.024582	-1.275428	0.344468
F	0.914993	-2.311380	0.257205
F	-1.292838	-1.827780	0.536375
F	0.298982	-0.422669	1.392567
O	-0.001653	-0.453015	-0.898377
H	-1.044989	0.772276	-0.828719
H	1.349915	0.141498	-1.206118
H	4.240611	-0.949451	0.324166
H	-1.489059	3.388173	1.592976
H	-4.311479	0.023987	-0.468811
O	2.305664	0.482206	-1.390775
H	2.422837	1.311212	-0.901461
O	-1.727500	1.504335	-0.711572
H	-1.354754	2.151808	-0.000103
H	2.969983	-0.237875	-0.981681
H	-2.569503	1.051065	-0.328542
O	-0.772057	3.068929	1.031880
H	-0.232504	2.521445	1.615091
O	3.765497	-1.278116	-0.449740
H	3.129170	-1.915672	-0.097362
O	-3.753046	0.327800	0.256864
H	-3.392172	-0.481173	0.640200
H	-0.255409	-0.963968	-1.679465

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	O5	1.490487
B1	F2	1.401290
B1	F4	1.389389
B1	F3	1.396565
O5	H23	0.967245
H6	O13	1.007698
H7	O11	1.031327
H8	O19	0.965756
H9	O17	0.964799
H10	O21	0.964756
O11	H15	1.061694
O11	H12	0.969747
O13	H14	1.031673
O13	H16	1.030114
O17	H18	0.964879
O19	H20	0.967243
O21	H22	0.965201

Solvation input


CPCM Dielectric	-0.16422884Eh
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	-782.16817313	Eh
Nuclear Repulsion	678.36475259	Eh
Electronic Energy	-1460.53292572	Eh
One Electron Energy	-2420.75824697	Eh
Two Electron Energy	960.22532125	Eh
Potential Energy	-1559.38706054	Eh
Kinetic Energy	777.21888741	Eh
Virial Ratio	2.00636794

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15627	0.59305	0.43678
y	13.37573	-10.50698	2.86874
z	-4.90644	4.27545	-0.63100
μ [Debye]			7.54816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16817313	Eh
Dispersion correction	-0.00836797	Eh
Final Single Point Energy	-782.10485436	Eh
CPCM Dielectric	-0.16422884	Eh
Nuclear Repulsion	678.36475259	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF82_orca
B	-0.024582	-1.275428	0.344468
F	0.914993	-2.311380	0.257205
F	-1.292838	-1.827780	0.536375
F	0.298982	-0.422669	1.392567
O	-0.001653	-0.453015	-0.898377
H	-1.044989	0.772276	-0.828719
H	1.349915	0.141498	-1.206118
H	4.240611	-0.949451	0.324166
H	-1.489059	3.388173	1.592976
H	-4.311479	0.023987	-0.468811
O	2.305664	0.482206	-1.390775
H	2.422837	1.311212	-0.901461
O	-1.727500	1.504335	-0.711572
H	-1.354754	2.151808	-0.000103
H	2.969983	-0.237875	-0.981681
H	-2.569503	1.051065	-0.328542
O	-0.772057	3.068929	1.031880
H	-0.232504	2.521445	1.615091
O	3.765497	-1.278116	-0.449740
H	3.129170	-1.915672	-0.097362
O	-3.753046	0.327800	0.256864
H	-3.392172	-0.481173	0.640200
H	-0.255409	-0.963968	-1.679465

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	O5	1.490487
B1	F2	1.401290
B1	F4	1.389389
B1	F3	1.396565
O5	H23	0.967245
H6	O13	1.007698
H7	O11	1.031327
H8	O19	0.965756
H9	O17	0.964799
H10	O21	0.964756
O11	H15	1.061694
O11	H12	0.969747
O13	H14	1.031673
O13	H16	1.030114
O17	H18	0.964879
O19	H20	0.967243
O21	H22	0.965201

Solvation input


CPCM Dielectric	-0.16422713Eh
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	-782.16814824	Eh
Nuclear Repulsion	678.36475259	Eh
Electronic Energy	-1460.53290083	Eh
One Electron Energy	-2420.75779363	Eh
Two Electron Energy	960.22489280	Eh
Potential Energy	-1559.38661200	Eh
Kinetic Energy	777.21846376	Eh
Virial Ratio	2.00636846

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15627	0.59346	0.43719
y	13.37573	-10.50742	2.86831
z	-4.90644	4.27520	-0.63124
μ [Debye]			7.54738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16814824	Eh
Dispersion correction	-0.00836797	Eh
Final Single Point Energy	-782.10482947	Eh
CPCM Dielectric	-0.16422713	Eh
Nuclear Repulsion	678.36475259	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