/6H2O/6Agua-BF3/basicity/gas CONF33

Title:	/6H2O/6Agua-BF3/basicity/gas CONF33_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498403
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 )
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 CONF33_orca
B	-0.080093	-0.520597	0.470518
F	-0.792150	-0.620404	1.643951
F	-0.713395	-1.172530	-0.576781
F	0.128677	0.831227	0.127779
O	1.288780	-1.115806	0.693937
H	-1.275888	1.728349	0.138303
H	1.963304	-1.308602	-0.175719
H	5.511327	-0.078479	-1.787148
H	-2.516618	0.672424	2.884540
H	-2.593428	-0.482716	-1.445059
O	2.756012	-1.555268	-1.150229
H	2.319966	-1.823496	-1.965780
O	-2.240176	1.948347	0.171517
H	-2.572937	1.765738	1.130073
H	3.455249	-0.878612	-1.370591
H	-2.708148	1.301953	-0.494399
O	-3.032686	1.382581	2.489329
H	-3.176060	2.050043	3.166172
O	4.585434	0.171435	-1.801210
H	4.549259	1.106174	-1.591388
O	-3.183972	0.279514	-1.434207
H	-4.084104	-0.048427	-1.390667
H	1.320894	-1.827445	1.344965

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	1.386695
B1	F4	1.410136
B1	O5	1.509306
B1	F2	1.376202
O5	H7	1.117343
O5	H23	0.965038
H6	O13	0.989623
H7	O11	1.280195
H8	O19	0.959131
H9	O17	0.962726
H10	O21	0.964290
O11	H15	0.997675
O11	H12	0.962915
O13	H16	1.039359
O13	H14	1.030973
O17	H18	0.961342
O19	H20	0.958682
O21	H22	0.958999

Total SCF energy

	Value	Units
Total Energy	-782.04875326	Eh
Nuclear Repulsion	658.99599073	Eh
Electronic Energy	-1441.04474398	Eh
One Electron Energy	-2383.53410296	Eh
Two Electron Energy	942.48935898	Eh
Potential Energy	-1559.37976684	Eh
Kinetic Energy	777.33101359	Eh
Virial Ratio	2.00606915

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.70947	-1.96565	0.74382
y	3.53784	-3.27126	0.26659
z	-3.41961	3.61549	0.19589
μ [Debye]			2.06920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04875326	Eh
Dispersion correction	-0.00752593	Eh
Final Single Point Energy	-781.98429991	Eh
Nuclear Repulsion	658.99599073	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF33_orca
B	-0.079413	-0.520129	0.471821
F	-0.787061	-0.620557	1.647286
F	-0.715780	-1.173296	-0.572377
F	0.127242	0.830791	0.126577
O	1.290142	-1.115017	0.691855
H	-1.277780	1.728627	0.136252
H	1.962946	-1.312184	-0.177912
H	5.511520	-0.081395	-1.787190
H	-2.515815	0.671214	2.883098
H	-2.596583	-0.481722	-1.446803
O	2.760121	-1.557044	-1.148619
H	2.325538	-1.826906	-1.963647
O	-2.241844	1.947619	0.171216
H	-2.571673	1.765709	1.130642
H	3.452316	-0.873200	-1.370231
H	-2.710930	1.300974	-0.492999
O	-3.032142	1.382126	2.488720
H	-3.172706	2.050480	3.165664
O	4.585353	0.172438	-1.801233
H	4.550879	1.107933	-1.588554
O	-3.186814	0.281800	-1.435283
H	-4.089291	-0.046150	-1.392877
H	1.321016	-1.826713	1.342503

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	1.386340
B1	F4	1.409569
B1	O5	1.509300
B1	F2	1.375707
O5	H7	1.117155
O5	H23	0.964784
H6	O13	0.989242
H7	O11	1.279733
H8	O19	0.960424
H9	O17	0.963080
H10	O21	0.965128
O11	H15	0.997942
O11	H12	0.962267
O13	H16	1.038929
O13	H14	1.030717
O17	H18	0.961618
O19	H20	0.959985
O21	H22	0.961153

Total SCF energy

	Value	Units
Total Energy	-782.04879343	Eh
Nuclear Repulsion	658.91270419	Eh
Electronic Energy	-1440.96149763	Eh
One Electron Energy	-2383.37182525	Eh
Two Electron Energy	942.41032762	Eh
Potential Energy	-1559.37689834	Eh
Kinetic Energy	777.32810490	Eh
Virial Ratio	2.00607297

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.70212	-1.96417	0.73795
y	3.53869	-3.27002	0.26867
z	-3.43632	3.62633	0.19001
μ [Debye]			2.05376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04879343	Eh
Dispersion correction	-0.00752363	Eh
Final Single Point Energy	-781.9843316	Eh
Nuclear Repulsion	658.91270419	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF33_orca
B	-0.078889	-0.519098	0.473588
F	-0.779904	-0.622163	1.652093
F	-0.719343	-1.172954	-0.567145
F	0.124561	0.830927	0.126739
O	1.292341	-1.112396	0.688765
H	-1.282391	1.728927	0.134662
H	1.968634	-1.309545	-0.178325
H	5.508896	-0.084602	-1.788299
H	-2.511824	0.668731	2.880510
H	-2.606379	-0.480711	-1.448757
O	2.767275	-1.561451	-1.145493
H	2.334844	-1.830549	-1.961521
O	-2.246149	1.946705	0.170219
H	-2.575347	1.763660	1.129560
H	3.459477	-0.876572	-1.366428
H	-2.715637	1.302679	-0.495760
O	-3.029407	1.380563	2.488650
H	-3.163197	2.050666	3.165641
O	4.583184	0.174752	-1.803328
H	4.551329	1.109269	-1.581262
O	-3.194394	0.285424	-1.437293
H	-4.099424	-0.040721	-1.395995
H	1.320979	-1.826139	1.337089

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	1.385942
B1	F4	1.408639
B1	O5	1.509495
B1	F2	1.375107
O5	H7	1.117177
O5	H23	0.964662
H6	O13	0.988697
H7	O11	1.279335
H8	O19	0.961474
H9	O17	0.963406
H10	O21	0.965845
O11	H15	0.998506
O11	H12	0.961931
O13	H16	1.038613
O13	H14	1.030637
O17	H18	0.961902
O19	H20	0.961067
O21	H22	0.962889

Total SCF energy

	Value	Units
Total Energy	-782.04876701	Eh
Nuclear Repulsion	658.70148973	Eh
Electronic Energy	-1440.75025674	Eh
One Electron Energy	-2382.95833766	Eh
Two Electron Energy	942.20808093	Eh
Potential Energy	-1559.37449706	Eh
Kinetic Energy	777.32573004	Eh
Virial Ratio	2.00607601

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.70173	-1.96361	0.73812
y	3.53676	-3.26498	0.27179
z	-3.45972	3.64197	0.18226
μ [Debye]			2.05226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04876701	Eh
Dispersion correction	-0.00751838	Eh
Final Single Point Energy	-781.98434181	Eh
Nuclear Repulsion	658.70148973	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF33_orca
B	-0.078517	-0.518124	0.473905
F	-0.777512	-0.621630	1.653604
F	-0.720748	-1.172122	-0.565629
F	0.124061	0.831822	0.126879
O	1.293276	-1.111361	0.687607
H	-1.284743	1.729099	0.132567
H	1.969397	-1.310437	-0.179353
H	5.508328	-0.084953	-1.789002
H	-2.509332	0.667660	2.879275
H	-2.612899	-0.480597	-1.449771
O	2.771490	-1.562889	-1.143568
H	2.341099	-1.834896	-1.959950
O	-2.248590	1.946135	0.169573
H	-2.575949	1.762913	1.129741
H	3.460786	-0.875104	-1.365274
H	-2.719080	1.302116	-0.495877
O	-3.027668	1.379799	2.489117
H	-3.157812	2.050363	3.166280
O	4.583331	0.175556	-1.803302
H	4.552699	1.108865	-1.577565
O	-3.199025	0.286692	-1.438586
H	-4.104153	-0.037581	-1.397983
H	1.320795	-1.825923	1.335222

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	1.385931
B1	F4	1.408481
B1	O5	1.509773
B1	F2	1.375135
O5	H7	1.117314
O5	H23	0.964760
H6	O13	0.988673
H7	O11	1.279373
H8	O19	0.961087
H9	O17	0.963347
H10	O21	0.965609
O11	H15	0.998664
O11	H12	0.962135
O13	H16	1.038723
O13	H14	1.030852
O17	H18	0.961844
O19	H20	0.960709
O21	H22	0.962319

Total SCF energy

	Value	Units
Total Energy	-782.04873060	Eh
Nuclear Repulsion	658.56529168	Eh
Electronic Energy	-1440.61402228	Eh
One Electron Energy	-2382.68598982	Eh
Two Electron Energy	942.07196754	Eh
Potential Energy	-1559.37667475	Eh
Kinetic Energy	777.32794415	Eh
Virial Ratio	2.00607310

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.69964	-1.96314	0.73649
y	3.52786	-3.25842	0.26944
z	-3.46800	3.64536	0.17735
μ [Debye]			2.04369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.0487306	Eh
Dispersion correction	-0.0075154	Eh
Final Single Point Energy	-781.98434719	Eh
Nuclear Repulsion	658.56529168	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF33_orca
B	-0.078069	-0.514863	0.473178
F	-0.774970	-0.619756	1.654570
F	-0.722206	-1.168551	-0.565292
F	0.123297	0.835574	0.127694
O	1.294747	-1.108276	0.685445
H	-1.291325	1.729464	0.127445
H	1.972812	-1.309006	-0.180109
H	5.508712	-0.083474	-1.791544
H	-2.499491	0.664761	2.875878
H	-2.632950	-0.481879	-1.453130
O	2.781634	-1.566383	-1.137862
H	2.356883	-1.846671	-1.954990
O	-2.255486	1.944651	0.167785
H	-2.578795	1.760021	1.129890
H	3.468095	-0.876051	-1.361554
H	-2.728203	1.301316	-0.497360
O	-3.021134	1.377168	2.491049
H	-3.141697	2.048537	3.168976
O	4.584644	0.176723	-1.802332
H	4.555028	1.106784	-1.567273
O	-3.213096	0.289006	-1.440852
H	-4.119121	-0.028466	-1.402620
H	1.319909	-1.825213	1.330918

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	1.385872
B1	F4	1.408399
B1	O5	1.510569
B1	F2	1.375631
O5	H7	1.117698
O5	H23	0.965022
H6	O13	0.988706
H7	O11	1.279737
H8	O19	0.960063
H9	O17	0.963187
H10	O21	0.964875
O11	H15	0.998912
O11	H12	0.962639
O13	H16	1.039115
O13	H14	1.031631
O17	H18	0.961695
O19	H20	0.959762
O21	H22	0.960797

Total SCF energy

	Value	Units
Total Energy	-782.04860916	Eh
Nuclear Repulsion	658.21108518	Eh
Electronic Energy	-1440.25969435	Eh
One Electron Energy	-2381.98473003	Eh
Two Electron Energy	941.72503569	Eh
Potential Energy	-1559.37976005	Eh
Kinetic Energy	777.33115089	Eh
Virial Ratio	2.00606879

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.70027	-1.96467	0.73560
y	3.49717	-3.23542	0.26175
z	-3.47623	3.64060	0.16436
μ [Debye]			2.02809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04860916	Eh
Dispersion correction	-0.00750789	Eh
Final Single Point Energy	-781.98434746	Eh
Nuclear Repulsion	658.21108518	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF33_orca
B	-0.078442	-0.513502	0.471618
F	-0.776155	-0.618474	1.652833
F	-0.721926	-1.166830	-0.567174
F	0.123170	0.837129	0.126906
O	1.294203	-1.107100	0.685065
H	-1.293154	1.729554	0.125854
H	1.973058	-1.308127	-0.179685
H	5.510615	-0.082347	-1.793369
H	-2.494784	0.663455	2.873976
H	-2.640383	-0.484332	-1.453841
O	2.783722	-1.566870	-1.135663
H	2.361143	-1.850749	-1.952479
O	-2.257386	1.943869	0.167305
H	-2.579076	1.758960	1.130048
H	3.470255	-0.876918	-1.360248
H	-2.730553	1.300405	-0.497096
O	-3.018100	1.376161	2.491754
H	-3.135053	2.047532	3.170357
O	4.585975	0.177103	-1.801461
H	4.556053	1.106393	-1.562404
O	-3.217635	0.288786	-1.440418
H	-4.125555	-0.024770	-1.404568
H	1.319219	-1.823909	1.330596

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	1.385640
B1	F4	1.408431
B1	O5	1.510653
B1	F2	1.375897
O5	H7	1.117608
O5	H23	0.964962
H6	O13	0.988632
H7	O11	1.279851
H8	O19	0.960385
H9	O17	0.963277
H10	O21	0.964941
O11	H15	0.998899
O11	H12	0.962470
O13	H16	1.038923
O13	H14	1.031770
O17	H18	0.961727
O19	H20	0.960012
O21	H22	0.961208

Total SCF energy

	Value	Units
Total Energy	-782.04860113	Eh
Nuclear Repulsion	658.16791065	Eh
Electronic Energy	-1440.21651179	Eh
One Electron Energy	-2381.90297964	Eh
Two Electron Energy	941.68646785	Eh
Potential Energy	-1559.37672727	Eh
Kinetic Energy	777.32812613	Eh
Virial Ratio	2.00607269

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.70480	-1.96849	0.73631
y	3.48322	-3.22598	0.25723
z	-3.46628	3.62842	0.16214
μ [Debye]			2.02487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04860113	Eh
Dispersion correction	-0.00750695	Eh
Final Single Point Energy	-781.98434898	Eh
Nuclear Repulsion	658.16791065	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF33_orca
B	-0.078442	-0.513502	0.471618
F	-0.776155	-0.618474	1.652833
F	-0.721926	-1.166830	-0.567174
F	0.123170	0.837129	0.126906
O	1.294203	-1.107100	0.685065
H	-1.293154	1.729554	0.125854
H	1.973058	-1.308127	-0.179685
H	5.510615	-0.082347	-1.793369
H	-2.494784	0.663455	2.873976
H	-2.640383	-0.484332	-1.453841
O	2.783722	-1.566870	-1.135663
H	2.361143	-1.850749	-1.952479
O	-2.257386	1.943869	0.167305
H	-2.579076	1.758960	1.130048
H	3.470255	-0.876918	-1.360248
H	-2.730553	1.300405	-0.497096
O	-3.018100	1.376161	2.491754
H	-3.135053	2.047532	3.170357
O	4.585975	0.177103	-1.801461
H	4.556053	1.106393	-1.562404
O	-3.217635	0.288786	-1.440418
H	-4.125555	-0.024770	-1.404568
H	1.319219	-1.823909	1.330596

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	1.385640
B1	F4	1.408431
B1	O5	1.510653
B1	F2	1.375897
O5	H7	1.117608
O5	H23	0.964962
H6	O13	0.988632
H7	O11	1.279851
H8	O19	0.960385
H9	O17	0.963277
H10	O21	0.964941
O11	H15	0.998899
O11	H12	0.962470
O13	H16	1.038923
O13	H14	1.031770
O17	H18	0.961727
O19	H20	0.960012
O21	H22	0.961208

Total SCF energy

	Value	Units
Total Energy	-782.04861116	Eh
Nuclear Repulsion	658.16791065	Eh
Electronic Energy	-1440.21652181	Eh
One Electron Energy	-2381.90361868	Eh
Two Electron Energy	941.68709687	Eh
Potential Energy	-1559.37735991	Eh
Kinetic Energy	777.32874875	Eh
Virial Ratio	2.00607190

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.70480	-1.96846	0.73634
y	3.48322	-3.22599	0.25723
z	-3.46628	3.62848	0.16220
μ [Debye]			2.02496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04861116	Eh
Dispersion correction	-0.00750695	Eh
Final Single Point Energy	-781.98435901	Eh
Nuclear Repulsion	658.16791065	Eh

Report data

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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

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