/6H2O/6Agua-BF3/basicity/gas CONF40

Title:	/6H2O/6Agua-BF3/basicity/gas CONF40_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498426
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 CONF40_orca
B	0.399730	0.806766	-0.302810
F	-0.447757	-0.026351	-1.084379
F	0.065686	2.126699	-0.516673
F	0.313145	0.433157	1.018062
O	1.821834	0.599313	-0.734057
H	-2.018400	0.053926	-0.594873
H	2.432014	-0.302705	-0.443682
H	1.511710	-3.967996	-0.829286
H	-3.373933	3.331472	-0.754652
H	-2.988791	-0.211447	3.003137
O	3.159994	-1.275000	-0.102371
H	3.442127	-1.236690	0.817766
O	-2.840283	0.318998	-0.107695
H	-2.902258	1.352877	-0.156810
H	2.836505	-2.200783	-0.293298
H	-2.724624	0.028345	0.874194
O	-2.827285	2.819435	-0.151300
H	-1.914896	3.112361	-0.265815
O	2.391517	-3.718737	-0.532167
H	3.010117	-4.332872	-0.940677
O	-2.398877	-0.390443	2.265526
H	-1.506490	-0.150192	2.535388
H	2.092679	1.013296	-1.560892

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	1.378240
B1	F4	1.375421
B1	O5	1.500463
B1	F2	1.422381
O5	H7	1.127064
O5	H23	0.963533
H6	O13	0.991513
H7	O11	1.261668
H8	O19	0.961494
H9	O17	0.961790
H10	O21	0.961305
O11	H12	0.963182
O11	H15	0.999086
O13	H14	1.036899
O13	H16	1.030515
O17	H18	0.965077
O19	H20	0.962657
O21	H22	0.962757

Total SCF energy

	Value	Units
Total Energy	-782.04781639	Eh
Nuclear Repulsion	663.79520397	Eh
Electronic Energy	-1445.84302036	Eh
One Electron Energy	-2393.14522954	Eh
Two Electron Energy	947.30220918	Eh
Potential Energy	-1559.37012312	Eh
Kinetic Energy	777.32230673	Eh
Virial Ratio	2.00607922

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.71832	1.63548	-0.08284
y	-7.60907	6.50500	-1.10407
z	2.21862	-2.13989	0.07873
μ [Debye]			2.82132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04781639	Eh
Dispersion correction	-0.00754315	Eh
Final Single Point Energy	-781.98361317	Eh
Nuclear Repulsion	663.79520397	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF40_orca
B	0.400087	0.807074	-0.303107
F	-0.447181	-0.025580	-1.085253
F	0.066508	2.127394	-0.516979
F	0.311722	0.433539	1.017769
O	1.822450	0.598633	-0.733344
H	-2.018243	0.055664	-0.595222
H	2.431862	-0.303047	-0.441416
H	1.513109	-3.969552	-0.830646
H	-3.375340	3.329255	-0.757384
H	-2.989564	-0.208133	3.002852
O	3.161180	-1.275949	-0.102752
H	3.444679	-1.237014	0.816552
O	-2.839895	0.319441	-0.107030
H	-2.902882	1.353403	-0.153505
H	2.836661	-2.201381	-0.292984
H	-2.724018	0.025644	0.874080
O	-2.828809	2.819448	-0.152049
H	-1.916640	3.113831	-0.265140
O	2.391069	-3.718954	-0.533201
H	3.008579	-4.331780	-0.941285
O	-2.399443	-0.389731	2.266056
H	-1.506694	-0.151272	2.536680
H	2.094268	1.012494	-1.560051

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	1.378500
B1	F4	1.375518
B1	O5	1.500556
B1	F2	1.422297
O5	H7	1.126779
O5	H23	0.963644
H6	O13	0.991475
H7	O11	1.262195
H8	O19	0.960253
H9	O17	0.961785
H10	O21	0.961295
O11	H12	0.962812
O11	H15	0.998962
O13	H14	1.036921
O13	H16	1.030690
O17	H18	0.965144
O19	H20	0.960941
O21	H22	0.962861

Total SCF energy

	Value	Units
Total Energy	-782.04778630	Eh
Nuclear Repulsion	663.73924698	Eh
Electronic Energy	-1445.78703328	Eh
One Electron Energy	-2393.03221597	Eh
Two Electron Energy	947.24518269	Eh
Potential Energy	-1559.37558551	Eh
Kinetic Energy	777.32779921	Eh
Virial Ratio	2.00607207

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.71845	1.63571	-0.08274
y	-7.61371	6.50958	-1.10413
z	2.22376	-2.14207	0.08168
μ [Debye]			2.82200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.0477863	Eh
Dispersion correction	-0.00754164	Eh
Final Single Point Energy	-781.98362061	Eh
Nuclear Repulsion	663.73924698	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF40_orca
B	0.400871	0.807170	-0.303123
F	-0.446144	-0.024304	-1.086551
F	0.068435	2.128175	-0.516240
F	0.310891	0.433096	1.017655
O	1.823593	0.597861	-0.732505
H	-2.017633	0.054811	-0.593646
H	2.432807	-0.303569	-0.441634
H	1.513687	-3.971969	-0.833002
H	-3.379127	3.325629	-0.761188
H	-2.991035	-0.203753	3.002712
O	3.162659	-1.277421	-0.102522
H	3.448092	-1.237306	0.815936
O	-2.838688	0.320164	-0.105540
H	-2.901696	1.354042	-0.155759
H	2.837161	-2.202459	-0.292041
H	-2.722137	0.029365	0.876611
O	-2.832702	2.819285	-0.152845
H	-1.921205	3.116802	-0.263380
O	2.390133	-3.719639	-0.534753
H	3.007448	-4.331113	-0.942907
O	-2.400741	-0.389682	2.267100
H	-1.507440	-0.154302	2.538846
H	2.096238	1.012542	-1.558577

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	1.378763
B1	F4	1.375675
B1	O5	1.500772
B1	F2	1.422161
O5	H7	1.126199
O5	H23	0.963686
H6	O13	0.991358
H7	O11	1.263356
H8	O19	0.959573
H9	O17	0.961793
H10	O21	0.961323
O11	H12	0.962625
O11	H15	0.998780
O13	H14	1.037013
O13	H16	1.030907
O17	H18	0.965174
O19	H20	0.959983
O21	H22	0.962931

Total SCF energy

	Value	Units
Total Energy	-782.04771739	Eh
Nuclear Repulsion	663.60819785	Eh
Electronic Energy	-1445.65591524	Eh
One Electron Energy	-2392.77129504	Eh
Two Electron Energy	947.11537979	Eh
Potential Energy	-1559.37753563	Eh
Kinetic Energy	777.32981824	Eh
Virial Ratio	2.00606937

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.72221	1.63820	-0.08400
y	-7.61450	6.51669	-1.09780
z	2.22356	-2.14188	0.08167
μ [Debye]			2.80624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04771739	Eh
Dispersion correction	-0.00753839	Eh
Final Single Point Energy	-781.98362167	Eh
Nuclear Repulsion	663.60819785	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF40_orca
B	0.401419	0.807222	-0.302750
F	-0.444854	-0.023828	-1.087104
F	0.069795	2.128468	-0.515820
F	0.310428	0.433025	1.017993
O	1.824635	0.597567	-0.731059
H	-2.017138	0.056491	-0.593527
H	2.433341	-0.303520	-0.440857
H	1.513150	-3.973396	-0.835265
H	-3.382175	3.322236	-0.765283
H	-2.992618	-0.198714	3.002645
O	3.164022	-1.278451	-0.102553
H	3.451432	-1.238455	0.815331
O	-2.837763	0.320633	-0.104338
H	-2.902033	1.354729	-0.152594
H	2.837950	-2.203114	-0.292223
H	-2.721034	0.027338	0.877345
O	-2.835351	2.819464	-0.154260
H	-1.924550	3.119270	-0.264039
O	2.389511	-3.720386	-0.536420
H	3.007451	-4.331530	-0.945018
O	-2.401915	-0.388837	2.268359
H	-1.508294	-0.155449	2.540749
H	2.098061	1.012660	-1.556658

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	1.378791
B1	F4	1.375742
B1	O5	1.500982
B1	F2	1.421982
O5	H7	1.125477
O5	H23	0.963679
H6	O13	0.991213
H7	O11	1.264450
H8	O19	0.959860
H9	O17	0.961845
H10	O21	0.961381
O11	H12	0.962660
O11	H15	0.998649
O13	H14	1.037214
O13	H16	1.031188
O17	H18	0.965139
O19	H20	0.960364
O21	H22	0.962925

Total SCF energy

	Value	Units
Total Energy	-782.04767560	Eh
Nuclear Repulsion	663.48804984	Eh
Electronic Energy	-1445.53572544	Eh
One Electron Energy	-2392.53640449	Eh
Two Electron Energy	947.00067905	Eh
Potential Energy	-1559.37582000	Eh
Kinetic Energy	777.32814440	Eh
Virial Ratio	2.00607148

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.72757	1.63939	-0.08817
y	-7.61557	6.52178	-1.09379
z	2.22087	-2.13970	0.08117
μ [Debye]			2.79684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.0476756	Eh
Dispersion correction	-0.00753546	Eh
Final Single Point Energy	-781.98362423	Eh
Nuclear Repulsion	663.48804984	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF40_orca
B	0.401419	0.807222	-0.302750
F	-0.444854	-0.023828	-1.087104
F	0.069795	2.128468	-0.515820
F	0.310428	0.433025	1.017993
O	1.824635	0.597567	-0.731059
H	-2.017138	0.056491	-0.593527
H	2.433341	-0.303520	-0.440857
H	1.513150	-3.973396	-0.835265
H	-3.382175	3.322236	-0.765283
H	-2.992618	-0.198714	3.002645
O	3.164022	-1.278451	-0.102553
H	3.451432	-1.238455	0.815331
O	-2.837763	0.320633	-0.104338
H	-2.902033	1.354729	-0.152594
H	2.837950	-2.203114	-0.292223
H	-2.721034	0.027338	0.877345
O	-2.835351	2.819464	-0.154260
H	-1.924550	3.119270	-0.264039
O	2.389511	-3.720386	-0.536420
H	3.007451	-4.331530	-0.945018
O	-2.401915	-0.388837	2.268359
H	-1.508294	-0.155449	2.540749
H	2.098061	1.012660	-1.556658

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	1.378791
B1	F4	1.375742
B1	O5	1.500982
B1	F2	1.421982
O5	H7	1.125477
O5	H23	0.963679
H6	O13	0.991213
H7	O11	1.264450
H8	O19	0.959860
H9	O17	0.961845
H10	O21	0.961381
O11	H12	0.962660
O11	H15	0.998649
O13	H14	1.037214
O13	H16	1.031188
O17	H18	0.965139
O19	H20	0.960364
O21	H22	0.962925

Total SCF energy

	Value	Units
Total Energy	-782.04767015	Eh
Nuclear Repulsion	663.48804984	Eh
Electronic Energy	-1445.53572000	Eh
One Electron Energy	-2392.53609183	Eh
Two Electron Energy	947.00037184	Eh
Potential Energy	-1559.37544607	Eh
Kinetic Energy	777.32777592	Eh
Virial Ratio	2.00607195

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.72757	1.63934	-0.08822
y	-7.61557	6.52184	-1.09374
z	2.22087	-2.13968	0.08118
μ [Debye]			2.79671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04767015	Eh
Dispersion correction	-0.00753546	Eh
Final Single Point Energy	-781.98361878	Eh
Nuclear Repulsion	663.48804984	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