/6H2O/6Agua-BF3/basicity/water CONF19

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF19_orca
B	-0.015437	-0.947322	-0.389416
F	-0.659411	-0.561461	0.786293
F	0.369125	0.232583	-1.108203
F	1.137577	-1.670558	-0.091270
O	-0.944738	-1.737882	-1.187271
H	-2.252691	-1.340174	-1.359100
H	1.537731	1.169761	-0.384447
H	4.616509	-0.082700	-0.277318
H	0.198395	1.432747	2.268157
H	-3.710854	1.576705	-0.122730
O	2.214729	1.609315	0.186062
H	1.750041	1.769108	1.098790
O	-3.277214	-1.037184	-1.470453
H	-3.480236	-0.314323	-0.751491
H	2.980580	0.917955	0.310338
H	-3.837229	-1.804675	-1.277966
O	0.999450	1.963642	2.363736
H	1.497223	1.528198	3.066812
O	4.028137	-0.101468	0.487787
H	3.578641	-0.954094	0.433896
O	-3.699377	0.703374	0.288140
H	-2.904008	0.697201	0.835698
H	-0.576689	-2.017666	-2.034341

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	1.394949
B1	O5	1.457792
B1	F4	1.393342
B1	F3	1.434126
O5	H23	0.965022
H6	O13	1.074174
H7	O11	0.988440
H8	O19	0.965360
H9	O17	0.965750
H10	O21	0.965222
O11	H15	1.039207
O11	H12	1.036601
O13	H16	0.969387
O13	H14	1.039544
O17	H18	0.965249
O19	H20	0.965361
O21	H22	0.965645

Solvation input


CPCM Dielectric	-0.14642034Eh
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	-782.16445651	Eh
Nuclear Repulsion	668.88800792	Eh
Electronic Energy	-1451.05246443	Eh
One Electron Energy	-2402.59625595	Eh
Two Electron Energy	951.54379153	Eh
Potential Energy	-1559.38372583	Eh
Kinetic Energy	777.21926933	Eh
Virial Ratio	2.00636267

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.56929	0.89231	-0.67698
y	6.15710	-5.74797	0.40913
z	2.35952	-2.46627	-0.10675
μ [Debye]			2.02881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16445651	Eh
Dispersion correction	-0.00781996	Eh
Final Single Point Energy	-782.10175119	Eh
CPCM Dielectric	-0.14642034	Eh
Nuclear Repulsion	668.88800792	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF19_orca
B	-0.015724	-0.949925	-0.389357
F	-0.657300	-0.567476	0.787559
F	0.366872	0.230701	-1.106135
F	1.136691	-1.674788	-0.093133
O	-0.946014	-1.740450	-1.187860
H	-2.255183	-1.343593	-1.359558
H	1.537433	1.169646	-0.384578
H	4.613597	-0.079762	-0.280726
H	0.198635	1.437106	2.275768
H	-3.704369	1.577727	-0.124497
O	2.213670	1.610196	0.185774
H	1.748276	1.772005	1.098250
O	-3.277678	-1.037456	-1.471687
H	-3.478276	-0.311458	-0.755590
H	2.979529	0.918953	0.314574
H	-3.840937	-1.802146	-1.278266
O	1.002359	1.964492	2.365399
H	1.499697	1.530546	3.069380
O	4.028626	-0.099703	0.486574
H	3.581921	-0.953755	0.433484
O	-3.698427	0.704390	0.285898
H	-2.905058	0.695245	0.835802
H	-0.578088	-2.019416	-2.035363

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	1.393922
B1	O5	1.458758
B1	F4	1.393282
B1	F3	1.433188
O5	H23	0.965118
H6	O13	1.073214
H7	O11	0.988272
H8	O19	0.965059
H9	O17	0.965475
H10	O21	0.964975
O11	H15	1.039686
O11	H12	1.037008
O13	H16	0.969238
O13	H14	1.039282
O17	H18	0.965010
O19	H20	0.965282
O21	H22	0.965356

Solvation input


CPCM Dielectric	-0.14650203Eh
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	-782.16436612	Eh
Nuclear Repulsion	668.74881999	Eh
Electronic Energy	-1450.91318611	Eh
One Electron Energy	-2402.33014655	Eh
Two Electron Energy	951.41696044	Eh
Potential Energy	-1559.38887406	Eh
Kinetic Energy	777.22450794	Eh
Virial Ratio	2.00635577

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.56841	0.88783	-0.68058
y	6.19339	-5.76372	0.42967
z	2.36185	-2.45942	-0.09757
μ [Debye]			2.06077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16436612	Eh
Dispersion correction	-0.00781375	Eh
Final Single Point Energy	-782.10174642	Eh
CPCM Dielectric	-0.14650203	Eh
Nuclear Repulsion	668.74881999	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF19_orca
B	-0.016770	-0.956214	-0.389734
F	-0.655499	-0.574170	0.786682
F	0.366075	0.222560	-1.105843
F	1.133376	-1.684682	-0.093206
O	-0.949629	-1.746314	-1.189215
H	-2.259637	-1.344597	-1.361547
H	1.530879	1.175183	-0.382787
H	4.613446	-0.074119	-0.280551
H	0.203392	1.443834	2.289286
H	-3.698160	1.578412	-0.129569
O	2.208944	1.612797	0.187009
H	1.749356	1.764732	1.105017
O	-3.279632	-1.035949	-1.473741
H	-3.479214	-0.314037	-0.753987
H	2.977637	0.922002	0.307450
H	-3.845760	-1.799990	-1.287086
O	1.009413	1.968219	2.371442
H	1.505364	1.538090	3.078338
O	4.027096	-0.094158	0.485324
H	3.584139	-0.949929	0.429916
O	-3.693991	0.706818	0.284042
H	-2.899035	0.698794	0.830962
H	-0.581539	-2.026214	-2.036483

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	1.392080
B1	O5	1.460703
B1	F4	1.393352
B1	F3	1.431395
O5	H23	0.965245
H6	O13	1.071560
H7	O11	0.987900
H8	O19	0.964765
H9	O17	0.965090
H10	O21	0.964763
O11	H15	1.040477
O11	H12	1.037807
O13	H16	0.969072
O13	H14	1.038766
O17	H18	0.964718
O19	H20	0.965207
O21	H22	0.964956

Solvation input


CPCM Dielectric	-0.14680555Eh
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	-782.16424145	Eh
Nuclear Repulsion	668.47709499	Eh
Electronic Energy	-1450.64133644	Eh
One Electron Energy	-2401.80912170	Eh
Two Electron Energy	951.16778526	Eh
Potential Energy	-1559.39619990	Eh
Kinetic Energy	777.23195845	Eh
Virial Ratio	2.00634596

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.55921	0.88114	-0.67808
y	6.25864	-5.80296	0.45568
z	2.36322	-2.45566	-0.09244
μ [Debye]			2.08981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16424145	Eh
Dispersion correction	-0.00780274	Eh
Final Single Point Energy	-782.1017509	Eh
CPCM Dielectric	-0.14680555	Eh
Nuclear Repulsion	668.47709499	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF19_orca
B	-0.016770	-0.956214	-0.389734
F	-0.655499	-0.574170	0.786682
F	0.366075	0.222560	-1.105843
F	1.133376	-1.684682	-0.093206
O	-0.949629	-1.746314	-1.189215
H	-2.259637	-1.344597	-1.361547
H	1.530879	1.175183	-0.382787
H	4.613446	-0.074119	-0.280551
H	0.203392	1.443834	2.289286
H	-3.698160	1.578412	-0.129569
O	2.208944	1.612797	0.187009
H	1.749356	1.764732	1.105017
O	-3.279632	-1.035949	-1.473741
H	-3.479214	-0.314037	-0.753987
H	2.977637	0.922002	0.307450
H	-3.845760	-1.799990	-1.287086
O	1.009413	1.968219	2.371442
H	1.505364	1.538090	3.078338
O	4.027096	-0.094158	0.485324
H	3.584139	-0.949929	0.429916
O	-3.693991	0.706818	0.284042
H	-2.899035	0.698794	0.830962
H	-0.581539	-2.026214	-2.036483

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	1.392080
B1	O5	1.460703
B1	F4	1.393352
B1	F3	1.431395
O5	H23	0.965245
H6	O13	1.071560
H7	O11	0.987900
H8	O19	0.964765
H9	O17	0.965090
H10	O21	0.964763
O11	H15	1.040477
O11	H12	1.037807
O13	H16	0.969072
O13	H14	1.038766
O17	H18	0.964718
O19	H20	0.965207
O21	H22	0.964956

Solvation input


CPCM Dielectric	-0.14680644Eh
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	-782.16423797	Eh
Nuclear Repulsion	668.47709499	Eh
Electronic Energy	-1450.64133296	Eh
One Electron Energy	-2401.80902960	Eh
Two Electron Energy	951.16769664	Eh
Potential Energy	-1559.39589677	Eh
Kinetic Energy	777.23165879	Eh
Virial Ratio	2.00634634

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.55921	0.88122	-0.67799
y	6.25864	-5.80285	0.45579
z	2.36322	-2.45542	-0.09220
μ [Debye]			2.08972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16423797	Eh
Dispersion correction	-0.00780274	Eh
Final Single Point Energy	-782.10174742	Eh
CPCM Dielectric	-0.14680644	Eh
Nuclear Repulsion	668.47709499	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF19_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498224
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