/6H2O/6Agua-BF3/acidity/gas CONF14

Title:	/6H2O/6Agua-BF3/acidity/gas CONF14_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498517
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11BF3O6
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]

21
/6H2O/6Agua-BF3/acidity/gas CONF14_orca
B	-1.504505	-0.353703	-0.370008
F	-2.612694	-0.692440	-1.141721
F	-1.190850	1.019617	-0.639664
F	-1.829216	-0.468725	1.000500
O	-0.359742	-1.203151	-0.640874
H	0.097201	-0.939778	-1.456845
H	1.552391	-2.527442	1.246228
H	0.287933	1.977029	0.326676
H	-0.527145	0.125530	2.435694
O	2.882255	0.548146	-0.429736
H	2.338873	1.216428	0.037811
O	1.228648	0.162695	-2.612699
H	1.899697	0.307685	-1.911349
H	2.694969	-0.265774	0.057521
H	0.578351	0.851820	-2.457735
O	1.049818	2.170309	0.886995
H	0.875068	1.625431	1.678784
O	1.527063	-1.585829	1.074030
H	0.766508	-1.453483	0.427993
O	0.347377	0.259412	2.822729
H	0.870177	-0.435592	2.385090

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	1.451004
B1	F4	1.413138
B1	F2	1.392252
B1	F3	1.434260
O5	H6	0.971582
H7	O18	0.957564
H8	O16	0.965289
H9	O20	0.965665
O10	H11	0.980033
O10	H14	0.966934
O12	H13	0.981438
O12	H15	0.960101
O16	H17	0.976913
O18	H19	1.006640
O20	H21	0.973590

Total SCF energy

	Value	Units
Total Energy	-781.18389727	Eh
Nuclear Repulsion	674.86608358	Eh
Electronic Energy	-1456.04998085	Eh
One Electron Energy	-2443.10055386	Eh
Two Electron Energy	987.05057301	Eh
Potential Energy	-1557.74238254	Eh
Kinetic Energy	776.55848527	Eh
Virial Ratio	2.00595630

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.37669	-17.01254	0.36415
y	0.87160	-1.62657	-0.75497
z	3.55671	-3.11496	0.44175
μ [Debye]			2.40832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18389727	Eh
Dispersion correction	-0.00865627	Eh
Final Single Point Energy	-781.11298093	Eh
Nuclear Repulsion	674.86608358	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF14_orca
B	-1.503720	-0.352524	-0.370346
F	-2.611839	-0.690472	-1.141880
F	-1.189337	1.021156	-0.639594
F	-1.828772	-0.467613	1.000014
O	-0.358371	-1.201536	-0.640551
H	0.097590	-0.938866	-1.457132
H	1.553396	-2.528031	1.246021
H	0.284505	1.973629	0.327223
H	-0.526433	0.126450	2.435421
O	2.880141	0.548477	-0.431263
H	2.337570	1.216225	0.037821
O	1.227129	0.161402	-2.612733
H	1.899965	0.302797	-1.912410
H	2.694463	-0.265833	0.055658
H	0.580937	0.854545	-2.457896
O	1.048122	2.166418	0.885618
H	0.872179	1.625841	1.680037
O	1.527932	-1.586041	1.075252
H	0.768387	-1.451677	0.428137
O	0.346868	0.257980	2.826015
H	0.871466	-0.434147	2.386010

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	1.451088
B1	F4	1.413078
B1	F2	1.391906
B1	F3	1.434687
O5	H6	0.971442
H7	O18	0.957682
H8	O16	0.965445
H9	O20	0.965670
O10	H11	0.979954
O10	H14	0.966783
O12	H13	0.981404
O12	H15	0.960201
O16	H17	0.976873
O18	H19	1.006837
O20	H21	0.973574

Total SCF energy

	Value	Units
Total Energy	-781.18395236	Eh
Nuclear Repulsion	674.99486290	Eh
Electronic Energy	-1456.17881526	Eh
One Electron Energy	-2443.36227657	Eh
Two Electron Energy	987.18346131	Eh
Potential Energy	-1557.74178767	Eh
Kinetic Energy	776.55783531	Eh
Virial Ratio	2.00595721

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.37327	-17.00594	0.36733
y	0.86465	-1.61431	-0.74966
z	3.55603	-3.11981	0.43622
μ [Debye]			2.39416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18395236	Eh
Dispersion correction	-0.00866014	Eh
Final Single Point Energy	-781.11297584	Eh
Nuclear Repulsion	674.9948629	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF14_orca
B	-1.502690	-0.350296	-0.370242
F	-2.610400	-0.687621	-1.141924
F	-1.188189	1.024060	-0.638906
F	-1.828197	-0.465658	0.999924
O	-0.356667	-1.198504	-0.640097
H	0.098066	-0.936130	-1.457480
H	1.554888	-2.527479	1.246659
H	0.281797	1.966908	0.326424
H	-0.527440	0.124201	2.438575
O	2.878930	0.548523	-0.432121
H	2.333285	1.215435	0.034831
O	1.227684	0.159112	-2.612697
H	1.900594	0.303384	-1.913104
H	2.694281	-0.265757	0.054942
H	0.581974	0.853425	-2.460840
O	1.045279	2.164215	0.883804
H	0.873022	1.624000	1.679088
O	1.529023	-1.585411	1.076128
H	0.769961	-1.450270	0.428490
O	0.346066	0.257605	2.827961
H	0.870913	-0.435570	2.390015

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	1.451085
B1	F4	1.413017
B1	F2	1.391511
B1	F3	1.435251
O5	H6	0.971461
H7	O18	0.957727
H8	O16	0.965664
H9	O20	0.965625
O10	H11	0.980074
O10	H14	0.966632
O12	H13	0.981352
O12	H15	0.960246
O16	H17	0.976720
O18	H19	1.006913
O20	H21	0.973526

Total SCF energy

	Value	Units
Total Energy	-781.18403187	Eh
Nuclear Repulsion	675.14180744	Eh
Electronic Energy	-1456.32583931	Eh
One Electron Energy	-2443.65880117	Eh
Two Electron Energy	987.33296187	Eh
Potential Energy	-1557.74237423	Eh
Kinetic Energy	776.55834237	Eh
Virial Ratio	2.00595665

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.36528	-16.99993	0.36534
y	0.84194	-1.59773	-0.75579
z	3.55343	-3.12028	0.43315
μ [Debye]			2.40103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18403187	Eh
Dispersion correction	-0.00866493	Eh
Final Single Point Energy	-781.11298124	Eh
Nuclear Repulsion	675.14180744	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF14_orca
B	-1.501474	-0.347864	-0.369588
F	-2.607989	-0.685377	-1.142600
F	-1.187801	1.027172	-0.638200
F	-1.828120	-0.463509	1.000260
O	-0.355022	-1.195231	-0.639054
H	0.099882	-0.932734	-1.456677
H	1.556173	-2.526833	1.246387
H	0.278563	1.961730	0.324731
H	-0.527641	0.123169	2.441782
O	2.877454	0.548485	-0.433754
H	2.330911	1.214217	0.034339
O	1.228835	0.158307	-2.615230
H	1.899529	0.302667	-1.913246
H	2.696064	-0.265959	0.054458
H	0.582420	0.852050	-2.464560
O	1.042432	2.160888	0.881228
H	0.871423	1.622123	1.677611
O	1.530144	-1.584813	1.076481
H	0.770211	-1.449307	0.430262
O	0.345740	0.255871	2.831663
H	0.870449	-0.436877	2.393143

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	1.450860
B1	F4	1.412995
B1	F2	1.391344
B1	F3	1.435711
O5	H6	0.971777
H7	O18	0.957574
H8	O16	0.965841
H9	O20	0.965615
O10	H11	0.980316
O10	H14	0.966733
O12	H13	0.981556
O12	H15	0.960121
O16	H17	0.976595
O18	H19	1.006707
O20	H21	0.973406

Total SCF energy

	Value	Units
Total Energy	-781.18406879	Eh
Nuclear Repulsion	675.22307691	Eh
Electronic Energy	-1456.40714570	Eh
One Electron Energy	-2443.81895630	Eh
Two Electron Energy	987.41181060	Eh
Potential Energy	-1557.74285996	Eh
Kinetic Energy	776.55879117	Eh
Virial Ratio	2.00595612

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.35646	-16.99303	0.36343
y	0.82066	-1.57941	-0.75875
z	3.55362	-3.11795	0.43566
μ [Debye]			2.40813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18406879	Eh
Dispersion correction	-0.00866852	Eh
Final Single Point Energy	-781.11298377	Eh
Nuclear Repulsion	675.22307691	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF14_orca
B	-1.501474	-0.347864	-0.369588
F	-2.607989	-0.685377	-1.142600
F	-1.187801	1.027172	-0.638200
F	-1.828120	-0.463509	1.000260
O	-0.355022	-1.195231	-0.639054
H	0.099882	-0.932734	-1.456677
H	1.556173	-2.526833	1.246387
H	0.278563	1.961730	0.324731
H	-0.527641	0.123169	2.441782
O	2.877454	0.548485	-0.433754
H	2.330911	1.214217	0.034339
O	1.228835	0.158307	-2.615230
H	1.899529	0.302667	-1.913246
H	2.696064	-0.265959	0.054458
H	0.582420	0.852050	-2.464560
O	1.042432	2.160888	0.881228
H	0.871423	1.622123	1.677611
O	1.530144	-1.584813	1.076481
H	0.770211	-1.449307	0.430262
O	0.345740	0.255871	2.831663
H	0.870449	-0.436877	2.393143

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	1.450860
B1	F4	1.412995
B1	F2	1.391344
B1	F3	1.435711
O5	H6	0.971777
H7	O18	0.957574
H8	O16	0.965841
H9	O20	0.965615
O10	H11	0.980316
O10	H14	0.966733
O12	H13	0.981556
O12	H15	0.960121
O16	H17	0.976595
O18	H19	1.006707
O20	H21	0.973406

Total SCF energy

	Value	Units
Total Energy	-781.18406665	Eh
Nuclear Repulsion	675.22307691	Eh
Electronic Energy	-1456.40714357	Eh
One Electron Energy	-2443.81891218	Eh
Two Electron Energy	987.41176861	Eh
Potential Energy	-1557.74274982	Eh
Kinetic Energy	776.55868317	Eh
Virial Ratio	2.00595626

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.35646	-16.99302	0.36344
y	0.82066	-1.57943	-0.75877
z	3.55362	-3.11801	0.43560
μ [Debye]			2.40810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18406665	Eh
Dispersion correction	-0.00866852	Eh
Final Single Point Energy	-781.11298163	Eh
Nuclear Repulsion	675.22307691	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