/6H2O/6Agua-BF3/basicity/water CONF9

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF9_orca
B	0.129598	0.011479	-1.288617
F	-1.021798	-0.339299	-1.986028
F	0.140118	1.369569	-0.994916
F	0.134522	-0.717963	-0.048604
O	1.335475	-0.306183	-2.050086
H	-1.097465	-0.509350	0.983474
H	2.555105	-0.138224	-1.406223
H	3.519919	-1.363806	1.735574
H	-3.541238	-1.176110	-0.711114
H	-1.473305	2.466152	2.505020
O	3.489722	-0.020248	-0.902439
H	3.764550	0.905900	-0.986751
O	-1.890080	-0.307304	1.540131
H	-2.718304	-0.634912	1.008822
H	3.346761	-0.218600	0.108453
H	-1.929225	0.725982	1.627657
O	-3.850786	-1.140145	0.205147
H	-4.538871	-0.463618	0.202760
O	3.121842	-0.508606	1.529272
H	2.173134	-0.644172	1.648157
O	-1.939584	2.198345	1.704056
H	-1.385493	2.514852	0.981037
H	1.318339	-1.193158	-2.435181

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	1.461124
B1	F3	1.389525
B1	F4	1.438660
B1	F2	1.391093
O5	H23	0.967118
H6	O13	0.989408
H7	O11	1.068282
H8	O19	0.965605
H9	O17	0.967806
H10	O21	0.964718
O11	H12	0.969737
O11	H15	1.040040
O13	H16	1.037725
O13	H14	1.037098
O17	H18	0.964964
O19	H20	0.965691
O21	H22	0.964339

Solvation input


CPCM Dielectric	-0.15203996Eh
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	-782.16355111	Eh
Nuclear Repulsion	667.14645738	Eh
Electronic Energy	-1449.31000849	Eh
One Electron Energy	-2399.14776651	Eh
Two Electron Energy	949.83775802	Eh
Potential Energy	-1559.39516493	Eh
Kinetic Energy	777.23161382	Eh
Virial Ratio	2.00634552

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.01463	0.05930	1.07393
y	-0.29161	0.32816	0.03655
z	10.41756	-8.15275	2.26481
μ [Debye]			6.37178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16355111	Eh
Dispersion correction	-0.00772104	Eh
Final Single Point Energy	-782.10194434	Eh
CPCM Dielectric	-0.15203996	Eh
Nuclear Repulsion	667.14645738	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF9_orca
B	0.129988	0.011960	-1.285313
F	-1.024255	-0.336882	-1.978553
F	0.143447	1.370173	-0.993694
F	0.136646	-0.715699	-0.044205
O	1.334057	-0.307642	-2.048791
H	-1.096433	-0.508962	0.988878
H	2.555204	-0.138400	-1.406664
H	3.522272	-1.364719	1.732768
H	-3.543316	-1.181718	-0.711033
H	-1.469173	2.464821	2.505918
O	3.490930	-0.020588	-0.903712
H	3.765839	0.904901	-0.989731
O	-1.892910	-0.306440	1.540729
H	-2.716721	-0.636033	1.003287
H	3.349371	-0.216287	0.108045
H	-1.934794	0.727343	1.622403
O	-3.852368	-1.139951	0.202966
H	-4.540267	-0.462825	0.195877
O	3.124580	-0.509356	1.528435
H	2.176249	-0.645703	1.646250
O	-1.940710	2.199734	1.706819
H	-1.389853	2.516773	0.980383
H	1.315147	-1.193906	-2.431435

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	1.461104
B1	F3	1.389232
B1	F4	1.438708
B1	F2	1.390881
O5	H23	0.965525
H6	O13	0.989914
H7	O11	1.068842
H8	O19	0.965172
H9	O17	0.965739
H10	O21	0.964975
O11	H12	0.969280
O11	H15	1.040187
O13	H16	1.037850
O13	H14	1.037372
O17	H18	0.965275
O19	H20	0.965299
O21	H22	0.965229

Solvation input


CPCM Dielectric	-0.15199476Eh
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	-782.16356237	Eh
Nuclear Repulsion	667.13499744	Eh
Electronic Energy	-1449.29855981	Eh
One Electron Energy	-2399.11836963	Eh
Two Electron Energy	949.81980981	Eh
Potential Energy	-1559.40006588	Eh
Kinetic Energy	777.23650351	Eh
Virial Ratio	2.00633920

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.01053	0.06470	1.07523
y	-0.30704	0.33374	0.02670
z	10.37371	-8.13222	2.24148
μ [Debye]			6.31937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16356237	Eh
Dispersion correction	-0.0077212	Eh
Final Single Point Energy	-782.10196099	Eh
CPCM Dielectric	-0.15199476	Eh
Nuclear Repulsion	667.13499744	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF9_orca
B	0.129988	0.011960	-1.285313
F	-1.024255	-0.336882	-1.978553
F	0.143447	1.370173	-0.993694
F	0.136646	-0.715699	-0.044205
O	1.334057	-0.307642	-2.048791
H	-1.096433	-0.508962	0.988878
H	2.555204	-0.138400	-1.406664
H	3.522272	-1.364719	1.732768
H	-3.543316	-1.181718	-0.711033
H	-1.469173	2.464821	2.505918
O	3.490930	-0.020588	-0.903712
H	3.765839	0.904901	-0.989731
O	-1.892910	-0.306440	1.540729
H	-2.716721	-0.636033	1.003287
H	3.349371	-0.216287	0.108045
H	-1.934794	0.727343	1.622403
O	-3.852368	-1.139951	0.202966
H	-4.540267	-0.462825	0.195877
O	3.124580	-0.509356	1.528435
H	2.176249	-0.645703	1.646250
O	-1.940710	2.199734	1.706819
H	-1.389853	2.516773	0.980383
H	1.315147	-1.193906	-2.431435

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	1.461104
B1	F3	1.389232
B1	F4	1.438708
B1	F2	1.390881
O5	H23	0.965525
H6	O13	0.989914
H7	O11	1.068842
H8	O19	0.965172
H9	O17	0.965739
H10	O21	0.964975
O11	H12	0.969280
O11	H15	1.040187
O13	H16	1.037850
O13	H14	1.037372
O17	H18	0.965275
O19	H20	0.965299
O21	H22	0.965229

Solvation input


CPCM Dielectric	-0.15199444Eh
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	-782.16354326	Eh
Nuclear Repulsion	667.13499744	Eh
Electronic Energy	-1449.29854070	Eh
One Electron Energy	-2399.11724635	Eh
Two Electron Energy	949.81870565	Eh
Potential Energy	-1559.39884672	Eh
Kinetic Energy	777.23530346	Eh
Virial Ratio	2.00634073

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.01053	0.06486	1.07539
y	-0.30704	0.33354	0.02650
z	10.37371	-8.13249	2.24122
μ [Debye]			6.31892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16354326	Eh
Dispersion correction	-0.0077212	Eh
Final Single Point Energy	-782.10194188	Eh
CPCM Dielectric	-0.15199444	Eh
Nuclear Repulsion	667.13499744	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF9_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498354
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 )

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