/6H2O/6Agua-BF3/basicity/water CONF108

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF108_orca
B	0.053140	-0.574722	-0.668909
F	-0.805957	-1.671708	-0.682382
F	-0.616210	0.510581	-1.319676
F	0.342618	-0.211454	0.641534
O	1.312832	-0.870395	-1.344529
H	-2.066779	1.007022	-0.591581
H	2.546998	-0.533446	-0.849598
H	5.316461	-2.297373	0.831301
H	-3.224303	4.148947	-0.227816
H	-2.815138	-1.050679	1.856566
O	3.523101	-0.315241	-0.461827
H	3.438566	0.436971	0.144149
O	-2.865966	1.209208	-0.049651
H	-2.860735	2.220929	0.181012
H	3.867949	-1.123508	0.091147
H	-2.765765	0.660009	0.824830
O	-2.867433	3.657459	0.520803
H	-3.497303	3.795281	1.237764
O	4.353177	-2.273670	0.879249
H	4.064206	-3.083862	0.442031
O	-2.543362	-0.145366	2.052068
H	-1.582384	-0.197453	2.136820
H	1.272443	-0.874367	-2.307918

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	1.431576
B1	O5	1.459695
B1	F4	1.390332
B1	F2	1.393416
O5	H23	0.964243
H6	O13	0.986543
H7	O11	1.072733
H8	O19	0.964768
H9	O17	0.964026
H10	O21	0.965233
O11	H12	0.969627
O11	H15	1.038266
O13	H14	1.037696
O13	H16	1.037486
O17	H18	0.964243
O19	H20	0.964922
O21	H22	0.966113

Solvation input


CPCM Dielectric	-0.14504106Eh
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	-782.16079903	Eh
Nuclear Repulsion	643.94150673	Eh
Electronic Energy	-1426.10230576	Eh
One Electron Energy	-2354.47127659	Eh
Two Electron Energy	928.36897083	Eh
Potential Energy	-1559.39706606	Eh
Kinetic Energy	777.23626703	Eh
Virial Ratio	2.00633595

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.74259	-1.27222	1.47037
y	5.08458	-3.80047	1.28411
z	5.51070	-4.72685	0.78385
μ [Debye]			5.34706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16079903	Eh
Dispersion correction	-0.00728042	Eh
Final Single Point Energy	-782.09923598	Eh
CPCM Dielectric	-0.14504106	Eh
Nuclear Repulsion	643.94150673	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF108_orca
B	0.049988	-0.570536	-0.671134
F	-0.812735	-1.663815	-0.684374
F	-0.614086	0.515653	-1.324440
F	0.338124	-0.205904	0.639992
O	1.310330	-0.871208	-1.342792
H	-2.065221	1.009429	-0.594218
H	2.545595	-0.536579	-0.848139
H	5.319008	-2.295971	0.832158
H	-3.224564	4.146263	-0.225359
H	-2.815427	-1.051275	1.856956
O	3.521830	-0.317734	-0.461922
H	3.440844	0.437568	0.139951
O	-2.863961	1.207963	-0.050919
H	-2.860698	2.219730	0.180683
H	3.867304	-1.124060	0.093390
H	-2.762018	0.658397	0.823082
O	-2.865487	3.654233	0.522680
H	-3.496836	3.793258	1.238739
O	4.355563	-2.272753	0.880340
H	4.067766	-3.084591	0.445266
O	-2.542672	-0.145843	2.051251
H	-1.582429	-0.199693	2.140159
H	1.269937	-0.879387	-2.305964

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	1.430947
B1	O5	1.459449
B1	F4	1.391054
B1	F2	1.392740
O5	H23	0.964053
H6	O13	0.986192
H7	O11	1.072423
H8	O19	0.964928
H9	O17	0.964672
H10	O21	0.965377
O11	H12	0.969170
O11	H15	1.038213
O13	H14	1.037942
O13	H16	1.037445
O17	H18	0.964712
O19	H20	0.964986
O21	H22	0.965853

Solvation input


CPCM Dielectric	-0.14498301Eh
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	-782.16074664	Eh
Nuclear Repulsion	644.10937972	Eh
Electronic Energy	-1426.27012636	Eh
One Electron Energy	-2354.81829591	Eh
Two Electron Energy	928.54816955	Eh
Potential Energy	-1559.39890837	Eh
Kinetic Energy	777.23816174	Eh
Virial Ratio	2.00633343

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.76923	-1.29162	1.47761
y	5.03667	-3.76679	1.26987
z	5.53420	-4.74211	0.79209
μ [Debye]			5.34583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16074664	Eh
Dispersion correction	-0.00728268	Eh
Final Single Point Energy	-782.09915356	Eh
CPCM Dielectric	-0.14498301	Eh
Nuclear Repulsion	644.10937972	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF108_orca
B	0.044749	-0.562891	-0.674677
F	-0.820599	-1.652763	-0.688694
F	-0.615537	0.523654	-1.329043
F	0.332043	-0.198042	0.637955
O	1.305834	-0.867392	-1.342547
H	-2.067878	1.009603	-0.599009
H	2.545294	-0.538857	-0.851239
H	5.324530	-2.292636	0.837373
H	-3.224244	4.139487	-0.223632
H	-2.814106	-1.051739	1.858853
O	3.519822	-0.321648	-0.461296
H	3.440654	0.431915	0.142046
O	-2.863111	1.206794	-0.051093
H	-2.854384	2.218236	0.185179
H	3.866817	-1.130746	0.089469
H	-2.760344	0.653662	0.820714
O	-2.860617	3.649460	0.524361
H	-3.494928	3.790187	1.238158
O	4.360813	-2.270421	0.883875
H	4.076212	-3.085626	0.452862
O	-2.541932	-0.145712	2.051600
H	-1.581827	-0.198941	2.139498
H	1.262893	-0.882464	-2.305340

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	1.429948
B1	O5	1.459146
B1	F4	1.392356
B1	F2	1.391706
O5	H23	0.963868
H6	O13	0.985643
H7	O11	1.071886
H8	O19	0.965094
H9	O17	0.965321
H10	O21	0.965461
O11	H12	0.968580
O11	H15	1.038454
O13	H14	1.038709
O13	H16	1.037576
O17	H18	0.965226
O19	H20	0.965054
O21	H22	0.965588

Solvation input


CPCM Dielectric	-0.14493189Eh
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	-782.16082411	Eh
Nuclear Repulsion	644.34008303	Eh
Electronic Energy	-1426.50090713	Eh
One Electron Energy	-2355.28639412	Eh
Two Electron Energy	928.78548698	Eh
Potential Energy	-1559.40393110	Eh
Kinetic Energy	777.24310699	Eh
Virial Ratio	2.00632713

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.81439	-1.32181	1.49258
y	4.95180	-3.71818	1.23363
z	5.56168	-4.76603	0.79564
μ [Debye]			5.32121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16082411	Eh
Dispersion correction	-0.00728675	Eh
Final Single Point Energy	-782.09916678	Eh
CPCM Dielectric	-0.14493189	Eh
Nuclear Repulsion	644.34008303	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF108_orca
B	0.044749	-0.562891	-0.674677
F	-0.820599	-1.652763	-0.688694
F	-0.615537	0.523654	-1.329043
F	0.332043	-0.198042	0.637955
O	1.305834	-0.867392	-1.342547
H	-2.067878	1.009603	-0.599009
H	2.545294	-0.538857	-0.851239
H	5.324530	-2.292636	0.837373
H	-3.224244	4.139487	-0.223632
H	-2.814106	-1.051739	1.858853
O	3.519822	-0.321648	-0.461296
H	3.440654	0.431915	0.142046
O	-2.863111	1.206794	-0.051093
H	-2.854384	2.218236	0.185179
H	3.866817	-1.130746	0.089469
H	-2.760344	0.653662	0.820714
O	-2.860617	3.649460	0.524361
H	-3.494928	3.790187	1.238158
O	4.360813	-2.270421	0.883875
H	4.076212	-3.085626	0.452862
O	-2.541932	-0.145712	2.051600
H	-1.581827	-0.198941	2.139498
H	1.262893	-0.882464	-2.305340

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	1.429948
B1	O5	1.459146
B1	F4	1.392356
B1	F2	1.391706
O5	H23	0.963868
H6	O13	0.985643
H7	O11	1.071886
H8	O19	0.965094
H9	O17	0.965321
H10	O21	0.965461
O11	H12	0.968580
O11	H15	1.038454
O13	H14	1.038709
O13	H16	1.037576
O17	H18	0.965226
O19	H20	0.965054
O21	H22	0.965588

Solvation input


CPCM Dielectric	-0.14493235Eh
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	-782.16081930	Eh
Nuclear Repulsion	644.34008303	Eh
Electronic Energy	-1426.50090232	Eh
One Electron Energy	-2355.28598633	Eh
Two Electron Energy	928.78508401	Eh
Potential Energy	-1559.40363932	Eh
Kinetic Energy	777.24282002	Eh
Virial Ratio	2.00632749

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.81439	-1.32152	1.49287
y	4.95180	-3.71809	1.23371
z	5.56168	-4.76613	0.79554
μ [Debye]			5.32178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1608193	Eh
Dispersion correction	-0.00728675	Eh
Final Single Point Energy	-782.09916197	Eh
CPCM Dielectric	-0.14493235	Eh
Nuclear Repulsion	644.34008303	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF108_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498177
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