/6H2O/6Agua-BF3/basicity/gas CONF100

Title:	/6H2O/6Agua-BF3/basicity/gas CONF100_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498365
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 )

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF100_orca
B	0.055627	-0.573993	-0.256456
F	0.419568	0.410017	-1.210511
F	1.143125	-1.408291	-0.039883
F	-0.395358	0.011103	0.893189
O	-1.082895	-1.369915	-0.844359
H	-2.002144	-1.540299	-0.208959
H	1.713519	1.233416	-0.908812
H	4.496518	-0.548772	0.475521
H	2.684200	4.589577	0.345984
H	-5.363369	0.094880	-0.794200
O	2.579068	1.622533	-0.598009
H	2.431567	2.483765	-0.075527
O	-3.016467	-1.726384	0.522919
H	-3.866500	-1.292013	0.231235
H	3.080790	0.906686	-0.040127
H	-2.840506	-1.452611	1.429946
O	2.221005	3.801186	0.643217
H	2.124065	3.866533	1.597145
O	3.667647	-0.162125	0.773825
H	3.026150	-0.881636	0.839591
O	-5.271179	-0.605530	-0.143938
H	-6.066475	-1.141310	-0.198305
H	-0.826344	-2.148647	-1.351239

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	1.418080
B1	F4	1.366532
B1	O5	1.508428
B1	F3	1.387663
O5	H6	1.130390
O5	H23	0.963934
H6	O13	1.264565
H7	O11	0.998592
H8	O19	0.962033
H9	O17	0.961487
H10	O21	0.960163
O11	H12	1.018069
O11	H15	1.037012
O13	H14	0.998155
O13	H16	0.963645
O17	H18	0.961065
O19	H20	0.966199
O21	H22	0.960475

Total SCF energy

	Value	Units
Total Energy	-782.04819267	Eh
Nuclear Repulsion	643.19576533	Eh
Electronic Energy	-1425.24395800	Eh
One Electron Energy	-2352.54868819	Eh
Two Electron Energy	927.30473019	Eh
Potential Energy	-1559.38901493	Eh
Kinetic Energy	777.34082226	Eh
Virial Ratio	2.00605574

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.80041	2.43460	-0.36581
y	5.07578	-4.07235	1.00343
z	1.91533	-1.69337	0.22196
μ [Debye]			2.77272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04819267	Eh
Dispersion correction	-0.00716535	Eh
Final Single Point Energy	-781.98415139	Eh
Nuclear Repulsion	643.19576533	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF100_orca
B	0.055155	-0.572291	-0.254248
F	0.420113	0.412385	-1.206515
F	1.141453	-1.407791	-0.038802
F	-0.394665	0.012086	0.895411
O	-1.084431	-1.366115	-0.843756
H	-2.002872	-1.539296	-0.208095
H	1.715351	1.233793	-0.910118
H	4.496510	-0.549894	0.474936
H	2.681460	4.587670	0.346907
H	-5.361709	0.093505	-0.795562
O	2.581215	1.621870	-0.600369
H	2.433788	2.482997	-0.077680
O	-3.016877	-1.726554	0.523675
H	-3.866233	-1.291467	0.231815
H	3.082500	0.905842	-0.042229
H	-2.841948	-1.454122	1.431134
O	2.218447	3.798753	0.641958
H	2.121889	3.861348	1.595943
O	3.668605	-0.161468	0.773676
H	3.026304	-0.879986	0.840734
O	-5.270256	-0.606496	-0.144828
H	-6.065327	-1.142626	-0.199631
H	-0.826862	-2.143976	-1.352106

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	1.417601
B1	F4	1.365852
B1	O5	1.508752
B1	F3	1.387271
O5	H6	1.130305
O5	H23	0.964277
H6	O13	1.264420
H7	O11	0.998133
H8	O19	0.962054
H9	O17	0.961159
H10	O21	0.960114
O11	H12	1.018076
O11	H15	1.037065
O13	H14	0.997942
O13	H16	0.963484
O17	H18	0.960900
O19	H20	0.966083
O21	H22	0.960509

Total SCF energy

	Value	Units
Total Energy	-782.04820403	Eh
Nuclear Repulsion	643.30870731	Eh
Electronic Energy	-1425.35691134	Eh
One Electron Energy	-2352.76997221	Eh
Two Electron Energy	927.41306088	Eh
Potential Energy	-1559.39519502	Eh
Kinetic Energy	777.34699099	Eh
Virial Ratio	2.00604777

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.79739	2.43330	-0.36410
y	5.06109	-4.06200	0.99909
z	1.89591	-1.67617	0.21974
μ [Debye]			2.75997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04820403	Eh
Dispersion correction	-0.00716695	Eh
Final Single Point Energy	-781.98416677	Eh
Nuclear Repulsion	643.30870731	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF100_orca
B	0.054862	-0.567522	-0.249981
F	0.421739	0.416577	-1.201440
F	1.138435	-1.406355	-0.036323
F	-0.393443	0.015856	0.899964
O	-1.087133	-1.357383	-0.842007
H	-2.004260	-1.533843	-0.205442
H	1.720515	1.232911	-0.913962
H	4.496593	-0.553114	0.473525
H	2.675133	4.584788	0.349335
H	-5.357715	0.090869	-0.798464
O	2.586826	1.620722	-0.605577
H	2.436718	2.481483	-0.082822
O	-3.017115	-1.727795	0.525984
H	-3.867407	-1.294901	0.233244
H	3.086844	0.905508	-0.045072
H	-2.845151	-1.457092	1.434472
O	2.213514	3.793380	0.639725
H	2.116395	3.850109	1.594016
O	3.670395	-0.161287	0.772744
H	3.026359	-0.877974	0.842895
O	-5.268567	-0.608275	-0.146511
H	-6.063129	-1.144938	-0.203327
H	-0.828800	-2.133566	-1.352723

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	1.417153
B1	F4	1.365167
B1	O5	1.509479
B1	F3	1.386875
O5	H6	1.130254
O5	H23	0.964379
H6	O13	1.264309
H7	O11	0.997995
H8	O19	0.962114
H9	O17	0.961117
H10	O21	0.960100
O11	H12	1.018192
O11	H15	1.037167
O13	H14	0.998043
O13	H16	0.963432
O17	H18	0.960896
O19	H20	0.966097
O21	H22	0.960502

Total SCF energy

	Value	Units
Total Energy	-782.04820118	Eh
Nuclear Repulsion	643.44041948	Eh
Electronic Energy	-1425.48862066	Eh
One Electron Energy	-2353.02813335	Eh
Two Electron Energy	927.53951269	Eh
Potential Energy	-1559.39981843	Eh
Kinetic Energy	777.35161725	Eh
Virial Ratio	2.00604178

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.79832	2.43202	-0.36629
y	5.02585	-4.03466	0.99120
z	1.86325	-1.64604	0.21722
μ [Debye]			2.74211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04820118	Eh
Dispersion correction	-0.0071695	Eh
Final Single Point Energy	-781.98417828	Eh
Nuclear Repulsion	643.44041948	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF100_orca
B	0.054133	-0.561760	-0.246810
F	0.422419	0.421908	-1.198340
F	1.136492	-1.402457	-0.034535
F	-0.392745	0.020826	0.903987
O	-1.089706	-1.349650	-0.839665
H	-2.004178	-1.532669	-0.201068
H	1.725038	1.232433	-0.917112
H	4.497046	-0.556656	0.473596
H	2.667399	4.582212	0.352401
H	-5.355081	0.087697	-0.801940
O	2.592966	1.619326	-0.611197
H	2.442184	2.479361	-0.086952
O	-3.017826	-1.728035	0.529188
H	-3.866733	-1.292159	0.236271
H	3.092045	0.903443	-0.050601
H	-2.847021	-1.460895	1.438984
O	2.208300	3.787432	0.638048
H	2.109160	3.838893	1.592499
O	3.671911	-0.161852	0.771909
H	3.026232	-0.876880	0.844405
O	-5.267899	-0.610834	-0.149037
H	-6.061791	-1.148198	-0.208191
H	-0.830741	-2.123333	-1.353578

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	1.417267
B1	F4	1.365079
B1	O5	1.510171
B1	F3	1.386843
O5	H6	1.130292
O5	H23	0.964238
H6	O13	1.264486
H7	O11	0.998283
H8	O19	0.962138
H9	O17	0.961271
H10	O21	0.960119
O11	H12	1.018444
O11	H15	1.037225
O13	H14	0.998214
O13	H16	0.963466
O17	H18	0.960965
O19	H20	0.966138
O21	H22	0.960481

Total SCF energy

	Value	Units
Total Energy	-782.04818236	Eh
Nuclear Repulsion	643.50716862	Eh
Electronic Energy	-1425.55535098	Eh
One Electron Energy	-2353.15693526	Eh
Two Electron Energy	927.60158428	Eh
Potential Energy	-1559.39769309	Eh
Kinetic Energy	777.34951072	Eh
Virial Ratio	2.00604448

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.79488	2.42899	-0.36589
y	4.97913	-3.99852	0.98061
z	1.84032	-1.62370	0.21662
μ [Debye]			2.71674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04818236	Eh
Dispersion correction	-0.0071711	Eh
Final Single Point Energy	-781.98418065	Eh
Nuclear Repulsion	643.50716862	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF100_orca
B	0.054133	-0.561760	-0.246810
F	0.422419	0.421908	-1.198340
F	1.136492	-1.402457	-0.034535
F	-0.392745	0.020826	0.903987
O	-1.089706	-1.349650	-0.839665
H	-2.004178	-1.532669	-0.201068
H	1.725038	1.232433	-0.917112
H	4.497046	-0.556656	0.473596
H	2.667399	4.582212	0.352401
H	-5.355081	0.087697	-0.801940
O	2.592966	1.619326	-0.611197
H	2.442184	2.479361	-0.086952
O	-3.017826	-1.728035	0.529188
H	-3.866733	-1.292159	0.236271
H	3.092045	0.903443	-0.050601
H	-2.847021	-1.460895	1.438984
O	2.208300	3.787432	0.638048
H	2.109160	3.838893	1.592499
O	3.671911	-0.161852	0.771909
H	3.026232	-0.876880	0.844405
O	-5.267899	-0.610834	-0.149037
H	-6.061791	-1.148198	-0.208191
H	-0.830741	-2.123333	-1.353578

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	1.417267
B1	F4	1.365079
B1	O5	1.510171
B1	F3	1.386843
O5	H6	1.130292
O5	H23	0.964238
H6	O13	1.264486
H7	O11	0.998283
H8	O19	0.962138
H9	O17	0.961271
H10	O21	0.960119
O11	H12	1.018444
O11	H15	1.037225
O13	H14	0.998214
O13	H16	0.963466
O17	H18	0.960965
O19	H20	0.966138
O21	H22	0.960481

Total SCF energy

	Value	Units
Total Energy	-782.04819605	Eh
Nuclear Repulsion	643.50716862	Eh
Electronic Energy	-1425.55536467	Eh
One Electron Energy	-2353.15788468	Eh
Two Electron Energy	927.60252001	Eh
Potential Energy	-1559.39859806	Eh
Kinetic Energy	777.35040201	Eh
Virial Ratio	2.00604334

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.79488	2.42902	-0.36586
y	4.97913	-3.99856	0.98058
z	1.84032	-1.62362	0.21670
μ [Debye]			2.71668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04819605	Eh
Dispersion correction	-0.0071711	Eh
Final Single Point Energy	-781.98419434	Eh
Nuclear Repulsion	643.50716862	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results