/6H2O/6Agua-BF3/basicity/water CONF43

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF43_orca
B	0.219825	-0.827240	0.513111
F	-0.819220	-1.451003	-0.176775
F	0.277447	0.544085	0.140062
F	-0.025325	-0.911667	1.886161
O	1.529814	-1.382280	0.170518
H	-1.139150	1.442862	0.233736
H	2.129748	-1.023628	-1.023055
H	5.417704	0.219885	-2.069260
H	-2.188664	1.739594	3.366015
H	-4.388034	0.442881	-0.722269
O	2.619849	-0.744546	-1.931422
H	2.041547	-0.123572	-2.400593
O	-2.029257	1.827445	0.414695
H	-2.265257	1.533347	1.382687
H	3.506689	-0.246916	-1.711418
H	-2.693634	1.375177	-0.246909
O	-2.518803	1.066612	2.758336
H	-1.924875	0.314749	2.882796
O	4.760468	0.450711	-1.400498
H	5.109712	0.088377	-0.576888
O	-3.594393	0.718035	-1.197576
H	-3.170872	-0.108340	-1.461277
H	1.575351	-2.340756	0.278683

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	1.397316
B1	O5	1.463390
B1	F3	1.422328
B1	F2	1.394503
O5	H23	0.965634
H6	O13	0.986378
H7	O11	1.069213
H8	O19	0.965651
H9	O17	0.964972
H10	O21	0.965139
O11	H15	1.040443
O11	H12	0.969620
O13	H14	1.038845
O13	H16	1.040991
O17	H18	0.966198
O19	H20	0.965189
O21	H22	0.965300

Solvation input


CPCM Dielectric	-0.14775733Eh
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	-782.16192489	Eh
Nuclear Repulsion	651.43352896	Eh
Electronic Energy	-1433.59545385	Eh
One Electron Energy	-2368.68077071	Eh
Two Electron Energy	935.08531687	Eh
Potential Energy	-1559.39804425	Eh
Kinetic Energy	777.23611937	Eh
Virial Ratio	2.00633759

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.96423	-0.27888	1.68536
y	5.90173	-5.53877	0.36296
z	-5.02954	3.70087	-1.32866
μ [Debye]			5.53244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16192489	Eh
Dispersion correction	-0.00743479	Eh
Final Single Point Energy	-782.10030406	Eh
CPCM Dielectric	-0.14775733	Eh
Nuclear Repulsion	651.43352896	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF43_orca
B	0.219512	-0.827255	0.513079
F	-0.818765	-1.451150	-0.177882
F	0.276836	0.544478	0.140520
F	-0.026605	-0.912022	1.885639
O	1.529685	-1.381771	0.171509
H	-1.138788	1.444737	0.234855
H	2.131204	-1.025569	-1.023052
H	5.417272	0.218018	-2.071145
H	-2.192922	1.738782	3.369407
H	-4.388983	0.443791	-0.726477
O	2.620963	-0.744812	-1.931987
H	2.041834	-0.124602	-2.400420
O	-2.029743	1.827719	0.414761
H	-2.263156	1.538239	1.384943
H	3.506909	-0.245725	-1.713023
H	-2.693540	1.368203	-0.242469
O	-2.520474	1.066598	2.759060
H	-1.926795	0.315043	2.884198
O	4.761538	0.450497	-1.402415
H	5.111487	0.088940	-0.579002
O	-3.593595	0.718768	-1.199142
H	-3.169748	-0.107579	-1.462853
H	1.576550	-2.339520	0.280752

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	1.397025
B1	O5	1.463117
B1	F3	1.422581
B1	F2	1.394522
O5	H23	0.965098
H6	O13	0.986328
H7	O11	1.069977
H8	O19	0.965004
H9	O17	0.965218
H10	O21	0.965229
O11	H15	1.040160
O11	H12	0.969268
O13	H14	1.039006
O13	H16	1.041025
O17	H18	0.965893
O19	H20	0.964985
O21	H22	0.965422

Solvation input


CPCM Dielectric	-0.14780751Eh
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	-782.16190115	Eh
Nuclear Repulsion	651.35388576	Eh
Electronic Energy	-1433.51578691	Eh
One Electron Energy	-2368.52370865	Eh
Two Electron Energy	935.00792174	Eh
Potential Energy	-1559.39963976	Eh
Kinetic Energy	777.23773862	Eh
Virial Ratio	2.00633547

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.96772	-0.28192	1.68580
y	5.90036	-5.54036	0.36000
z	-5.02247	3.70245	-1.32002
μ [Debye]			5.51867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16190115	Eh
Dispersion correction	-0.00743236	Eh
Final Single Point Energy	-782.10030253	Eh
CPCM Dielectric	-0.14780751	Eh
Nuclear Repulsion	651.35388576	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF43_orca
B	0.219119	-0.827361	0.513742
F	-0.818720	-1.451010	-0.178156
F	0.276043	0.544951	0.142005
F	-0.027459	-0.912807	1.885803
O	1.529363	-1.381061	0.172606
H	-1.139587	1.445016	0.238088
H	2.132313	-1.025240	-1.022376
H	5.417717	0.216899	-2.074168
H	-2.194722	1.740596	3.370047
H	-4.387337	0.443673	-0.726963
O	2.622451	-0.745912	-1.932408
H	2.043397	-0.126675	-2.401550
O	-2.030540	1.828103	0.417562
H	-2.269201	1.529909	1.383853
H	3.507835	-0.245691	-1.715393
H	-2.691944	1.375219	-0.247024
O	-2.523829	1.066440	2.762388
H	-1.930721	0.315066	2.888884
O	4.763175	0.449906	-1.405316
H	5.114231	0.089071	-0.582293
O	-3.592552	0.719319	-1.200393
H	-3.166515	-0.106505	-1.462787
H	1.578157	-2.338103	0.282708

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	1.396658
B1	O5	1.462770
B1	F3	1.422909
B1	F2	1.394550
O5	H23	0.964589
H6	O13	0.986288
H7	O11	1.070709
H8	O19	0.964407
H9	O17	0.965426
H10	O21	0.965298
O11	H15	1.039818
O11	H12	0.968944
O13	H14	1.039037
O13	H16	1.041265
O17	H18	0.965578
O19	H20	0.964784
O21	H22	0.965579

Solvation input


CPCM Dielectric	-0.14781333Eh
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	-782.16189152	Eh
Nuclear Repulsion	651.20631886	Eh
Electronic Energy	-1433.36821038	Eh
One Electron Energy	-2368.22827696	Eh
Two Electron Energy	934.86006657	Eh
Potential Energy	-1559.40046291	Eh
Kinetic Energy	777.23857139	Eh
Virial Ratio	2.00633437

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.97349	-0.28421	1.68929
y	5.90140	-5.54104	0.36036
z	-5.03212	3.70325	-1.32887
μ [Debye]			5.53939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16189152	Eh
Dispersion correction	-0.00742918	Eh
Final Single Point Energy	-782.10031957	Eh
CPCM Dielectric	-0.14781333	Eh
Nuclear Repulsion	651.20631886	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF43_orca
B	0.219119	-0.827361	0.513742
F	-0.818720	-1.451010	-0.178156
F	0.276043	0.544951	0.142005
F	-0.027459	-0.912807	1.885803
O	1.529363	-1.381061	0.172606
H	-1.139587	1.445016	0.238088
H	2.132313	-1.025240	-1.022376
H	5.417717	0.216899	-2.074168
H	-2.194722	1.740596	3.370047
H	-4.387337	0.443673	-0.726963
O	2.622451	-0.745912	-1.932408
H	2.043397	-0.126675	-2.401550
O	-2.030540	1.828103	0.417562
H	-2.269201	1.529909	1.383853
H	3.507835	-0.245691	-1.715393
H	-2.691944	1.375219	-0.247024
O	-2.523829	1.066440	2.762388
H	-1.930721	0.315066	2.888884
O	4.763175	0.449906	-1.405316
H	5.114231	0.089071	-0.582293
O	-3.592552	0.719319	-1.200393
H	-3.166515	-0.106505	-1.462787
H	1.578157	-2.338103	0.282708

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	1.396658
B1	O5	1.462770
B1	F3	1.422909
B1	F2	1.394550
O5	H23	0.964589
H6	O13	0.986288
H7	O11	1.070709
H8	O19	0.964407
H9	O17	0.965426
H10	O21	0.965298
O11	H15	1.039818
O11	H12	0.968944
O13	H14	1.039037
O13	H16	1.041265
O17	H18	0.965578
O19	H20	0.964784
O21	H22	0.965579

Solvation input


CPCM Dielectric	-0.14781904Eh
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	-782.16185158	Eh
Nuclear Repulsion	651.20631886	Eh
Electronic Energy	-1433.36817045	Eh
One Electron Energy	-2368.22776383	Eh
Two Electron Energy	934.85959338	Eh
Potential Energy	-1559.39963496	Eh
Kinetic Energy	777.23778338	Eh
Virial Ratio	2.00633534

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.97349	-0.28403	1.68946
y	5.90140	-5.54119	0.36021
z	-5.03212	3.70340	-1.32872
μ [Debye]			5.53945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16185158	Eh
Dispersion correction	-0.00742918	Eh
Final Single Point Energy	-782.10027963	Eh
CPCM Dielectric	-0.14781904	Eh
Nuclear Repulsion	651.20631886	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF43_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498272
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 )

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