/6H2O/6Agua-BF3/basicity/gas CONF9

Title:	/6H2O/6Agua-BF3/basicity/gas CONF9_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498511
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 CONF9_orca
B	0.053442	0.084470	-0.920418
F	-1.119543	-0.217347	-1.566014
F	0.173216	1.412701	-0.581216
F	0.143085	-0.702214	0.273725
O	1.204342	-0.265340	-1.813600
H	-1.204473	-0.549100	1.185033
H	2.278854	-0.142893	-1.462308
H	4.213778	-1.303281	1.787685
H	-3.555525	-0.907520	-0.990187
H	-1.810131	2.789345	2.252125
O	3.449560	-0.022075	-1.037431
H	3.802084	0.869553	-1.130188
O	-2.072414	-0.247510	1.557122
H	-2.818258	-0.577737	0.922173
H	3.527858	-0.303176	-0.078897
H	-2.051851	0.786049	1.578941
O	-3.784787	-1.077889	-0.070947
H	-4.733668	-0.957624	0.025406
O	3.495865	-0.766820	1.440610
H	2.677343	-1.169744	1.741993
O	-1.964160	2.254003	1.468222
H	-1.326954	2.528225	0.797895
H	1.065726	-1.003167	-2.418006

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	1.376082
B1	O5	1.498236
B1	F4	1.432789
B1	F2	1.372509
O5	H7	1.137091
O5	H23	0.963800
H6	O13	0.991327
H7	O11	1.251267
H8	O19	0.961067
H9	O17	0.962595
H10	O21	0.961676
O11	H15	1.001966
O11	H12	0.963264
O13	H16	1.033994
O13	H14	1.033680
O17	H18	0.961313
O19	H20	0.960811
O21	H22	0.964659

Total SCF energy

	Value	Units
Total Energy	-782.04691274	Eh
Nuclear Repulsion	673.04388806	Eh
Electronic Energy	-1455.09080080	Eh
One Electron Energy	-2411.40341859	Eh
Two Electron Energy	956.31261779	Eh
Potential Energy	-1559.37883950	Eh
Kinetic Energy	777.33192676	Eh
Virial Ratio	2.00606560

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.23254	-1.05594	0.17660
y	-0.87940	0.75415	-0.12524
z	7.22659	-6.10195	1.12464
μ [Debye]			2.91109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04691274	Eh
Dispersion correction	-0.0077595	Eh
Final Single Point Energy	-781.98341148	Eh
Nuclear Repulsion	673.04388806	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF9_orca
B	0.053185	0.084589	-0.920319
F	-1.119594	-0.218004	-1.565907
F	0.172357	1.413032	-0.581714
F	0.143151	-0.701677	0.274067
O	1.204147	-0.264931	-1.813509
H	-1.204107	-0.548649	1.185752
H	2.278472	-0.141496	-1.462077
H	4.213974	-1.304476	1.786347
H	-3.554930	-0.908436	-0.990076
H	-1.811848	2.790119	2.251426
O	3.449400	-0.022085	-1.037690
H	3.801923	0.869775	-1.128224
O	-2.072377	-0.247260	1.557418
H	-2.817940	-0.578093	0.922434
H	3.528316	-0.305875	-0.079959
H	-2.052218	0.786265	1.578679
O	-3.784667	-1.077669	-0.070728
H	-4.733690	-0.957676	0.024956
O	3.496351	-0.766663	1.440758
H	2.677684	-1.169246	1.742277
O	-1.964236	2.254134	1.467570
H	-1.325776	2.527912	0.798326
H	1.065813	-1.002679	-2.418089

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	1.376087
B1	O5	1.498221
B1	F4	1.432783
B1	F2	1.372500
O5	H7	1.137064
O5	H23	0.963808
H6	O13	0.991395
H7	O11	1.251174
H8	O19	0.961071
H9	O17	0.962611
H10	O21	0.961734
O11	H15	1.002005
O11	H12	0.963267
O13	H16	1.033940
O13	H14	1.033692
O17	H18	0.961352
O19	H20	0.960834
O21	H22	0.964610

Total SCF energy

	Value	Units
Total Energy	-782.04690840	Eh
Nuclear Repulsion	673.04657638	Eh
Electronic Energy	-1455.09348478	Eh
One Electron Energy	-2411.40820595	Eh
Two Electron Energy	956.31472117	Eh
Potential Energy	-1559.37851611	Eh
Kinetic Energy	777.33160771	Eh
Virial Ratio	2.00606601

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.23508	-1.05767	0.17740
y	-0.88216	0.75392	-0.12824
z	7.22677	-6.10174	1.12503
μ [Debye]			2.91324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.0469084	Eh
Dispersion correction	-0.00775968	Eh
Final Single Point Energy	-781.98339841	Eh
Nuclear Repulsion	673.04657638	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF9_orca
B	0.053296	0.084707	-0.920229
F	-1.119646	-0.217341	-1.565787
F	0.172928	1.413023	-0.581277
F	0.143062	-0.701841	0.273993
O	1.204143	-0.265022	-1.813489
H	-1.204135	-0.548724	1.185739
H	2.278594	-0.142432	-1.462097
H	4.214248	-1.304449	1.786555
H	-3.554850	-0.908187	-0.990053
H	-1.811241	2.790175	2.251345
O	3.449337	-0.022189	-1.037339
H	3.801968	0.869466	-1.129485
O	-2.072366	-0.247282	1.557396
H	-2.817935	-0.577740	0.922229
H	3.527741	-0.303819	-0.078971
H	-2.051969	0.786244	1.578895
O	-3.784496	-1.077963	-0.070793
H	-4.733513	-0.958066	0.025007
O	3.496267	-0.767217	1.440805
H	2.677838	-1.170269	1.742321
O	-1.964416	2.254145	1.467705
H	-1.326889	2.528132	0.797627
H	1.065425	-1.002440	-2.418379

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	1.376090
B1	O5	1.498223
B1	F4	1.432788
B1	F2	1.372505
O5	H7	1.137079
O5	H23	0.963805
H6	O13	0.991373
H7	O11	1.251206
H8	O19	0.961071
H9	O17	0.962601
H10	O21	0.961708
O11	H15	1.001964
O11	H12	0.963270
O13	H16	1.033951
O13	H14	1.033689
O17	H18	0.961346
O19	H20	0.960827
O21	H22	0.964632

Total SCF energy

	Value	Units
Total Energy	-782.04691849	Eh
Nuclear Repulsion	673.04792072	Eh
Electronic Energy	-1455.09483921	Eh
One Electron Energy	-2411.41134976	Eh
Two Electron Energy	956.31651055	Eh
Potential Energy	-1559.37871822	Eh
Kinetic Energy	777.33179973	Eh
Virial Ratio	2.00606577

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.23390	-1.05677	0.17713
y	-0.88202	0.75555	-0.12646
z	7.22447	-6.10123	1.12323
μ [Debye]			2.90814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04691849	Eh
Dispersion correction	-0.00775963	Eh
Final Single Point Energy	-781.98341242	Eh
Nuclear Repulsion	673.04792072	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF9_orca
B	0.053211	0.084879	-0.920183
F	-1.119777	-0.217546	-1.565511
F	0.172596	1.413283	-0.581475
F	0.143285	-0.701361	0.274205
O	1.204030	-0.264863	-1.813474
H	-1.204082	-0.548432	1.185724
H	2.278567	-0.142506	-1.462209
H	4.214463	-1.305262	1.786595
H	-3.554474	-0.908490	-0.989897
H	-1.812072	2.790471	2.250920
O	3.449256	-0.021899	-1.037387
H	3.801427	0.870043	-1.128516
O	-2.072305	-0.247114	1.557458
H	-2.817892	-0.577885	0.922477
H	3.527928	-0.304505	-0.079336
H	-2.052175	0.786434	1.578681
O	-3.784278	-1.078197	-0.070667
H	-4.733273	-0.958132	0.024979
O	3.496698	-0.768056	1.440368
H	2.678108	-1.170307	1.742502
O	-1.964604	2.254360	1.467232
H	-1.326459	2.528194	0.797659
H	1.065212	-1.002197	-2.418429

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	1.376093
B1	O5	1.498223
B1	F4	1.432777
B1	F2	1.372520
O5	H7	1.137096
O5	H23	0.963796
H6	O13	0.991358
H7	O11	1.251212
H8	O19	0.961067
H9	O17	0.962598
H10	O21	0.961690
O11	H15	1.001957
O11	H12	0.963270
O13	H16	1.033962
O13	H14	1.033688
O17	H18	0.961330
O19	H20	0.960823
O21	H22	0.964646

Total SCF energy

	Value	Units
Total Energy	-782.04692022	Eh
Nuclear Repulsion	673.05107276	Eh
Electronic Energy	-1455.09799298	Eh
One Electron Energy	-2411.41728579	Eh
Two Electron Energy	956.31929281	Eh
Potential Energy	-1559.37875789	Eh
Kinetic Energy	777.33183767	Eh
Virial Ratio	2.00606573

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.23420	-1.05738	0.17682
y	-0.88346	0.75678	-0.12668
z	7.22483	-6.10027	1.12456
μ [Debye]			2.91138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04692022	Eh
Dispersion correction	-0.00775974	Eh
Final Single Point Energy	-781.9834096	Eh
Nuclear Repulsion	673.05107276	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF9_orca
B	0.052922	0.085124	-0.919979
F	-1.120003	-0.217625	-1.565294
F	0.171989	1.413596	-0.581409
F	0.143225	-0.700972	0.274478
O	1.203818	-0.264404	-1.813211
H	-1.203966	-0.548057	1.186195
H	2.278267	-0.141711	-1.461806
H	4.215026	-1.306781	1.785239
H	-3.553811	-0.909379	-0.989778
H	-1.812941	2.791333	2.250015
O	3.449033	-0.021908	-1.037078
H	3.801663	0.869884	-1.127905
O	-2.072288	-0.246763	1.557722
H	-2.817720	-0.577674	0.922640
H	3.527818	-0.304867	-0.079132
H	-2.052232	0.786784	1.578695
O	-3.783826	-1.078448	-0.070483
H	-4.732904	-0.958752	0.024792
O	3.497206	-0.768523	1.440735
H	2.678727	-1.171543	1.742140
O	-1.964960	2.254687	1.466596
H	-1.326776	2.528422	0.797022
H	1.065123	-1.001508	-2.418478

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	1.376098
B1	O5	1.498197
B1	F4	1.432770
B1	F2	1.372531
O5	H7	1.137093
O5	H23	0.963798
H6	O13	0.991359
H7	O11	1.251175
H8	O19	0.961078
H9	O17	0.962598
H10	O21	0.961688
O11	H15	1.001965
O11	H12	0.963271
O13	H16	1.033954
O13	H14	1.033683
O17	H18	0.961329
O19	H20	0.960822
O21	H22	0.964644

Total SCF energy

	Value	Units
Total Energy	-782.04692437	Eh
Nuclear Repulsion	673.05605348	Eh
Electronic Energy	-1455.10297785	Eh
One Electron Energy	-2411.42694617	Eh
Two Electron Energy	956.32396831	Eh
Potential Energy	-1559.37872712	Eh
Kinetic Energy	777.33180275	Eh
Virial Ratio	2.00606578

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.23698	-1.05916	0.17782
y	-0.88639	0.75790	-0.12849
z	7.22160	-6.09976	1.12184
μ [Debye]			2.90551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04692437	Eh
Dispersion correction	-0.0077599	Eh
Final Single Point Energy	-781.98340717	Eh
Nuclear Repulsion	673.05605348	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF9_orca
B	0.052865	0.085334	-0.919791
F	-1.120120	-0.217083	-1.565157
F	0.172184	1.413756	-0.581103
F	0.143043	-0.700961	0.274538
O	1.203682	-0.264210	-1.813110
H	-1.203877	-0.547708	1.186581
H	2.278148	-0.141604	-1.461722
H	4.215462	-1.307077	1.785300
H	-3.553429	-0.909456	-0.989707
H	-1.813145	2.791657	2.249606
O	3.448963	-0.021949	-1.037138
H	3.801483	0.869918	-1.127690
O	-2.072355	-0.246530	1.557860
H	-2.817572	-0.577829	0.922718
H	3.527930	-0.305309	-0.079323
H	-2.052564	0.787023	1.578561
O	-3.783498	-1.078852	-0.070484
H	-4.732598	-0.959226	0.024760
O	3.497467	-0.769376	1.440297
H	2.679101	-1.171998	1.742555
O	-1.965342	2.254917	1.466274
H	-1.327289	2.528543	0.796547
H	1.064850	-1.001063	-2.418657

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	1.376100
B1	O5	1.498192
B1	F4	1.432764
B1	F2	1.372533
O5	H7	1.137094
O5	H23	0.963802
H6	O13	0.991368
H7	O11	1.251158
H8	O19	0.961076
H9	O17	0.962599
H10	O21	0.961698
O11	H15	1.001967
O11	H12	0.963274
O13	H16	1.033950
O13	H14	1.033689
O17	H18	0.961339
O19	H20	0.960826
O21	H22	0.964633

Total SCF energy

	Value	Units
Total Energy	-782.04692834	Eh
Nuclear Repulsion	673.05622466	Eh
Electronic Energy	-1455.10315300	Eh
One Electron Energy	-2411.42780672	Eh
Two Electron Energy	956.32465373	Eh
Potential Energy	-1559.37878654	Eh
Kinetic Energy	777.33185821	Eh
Virial Ratio	2.00606571

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.23750	-1.05927	0.17823
y	-0.88774	0.75973	-0.12801
z	7.22077	-6.09805	1.12272
μ [Debye]			2.90773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04692834	Eh
Dispersion correction	-0.00775987	Eh
Final Single Point Energy	-781.98341095	Eh
Nuclear Repulsion	673.05622466	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF9_orca
B	0.052865	0.085334	-0.919791
F	-1.120120	-0.217083	-1.565157
F	0.172184	1.413756	-0.581103
F	0.143043	-0.700961	0.274538
O	1.203682	-0.264210	-1.813110
H	-1.203877	-0.547708	1.186581
H	2.278148	-0.141604	-1.461722
H	4.215462	-1.307077	1.785300
H	-3.553429	-0.909456	-0.989707
H	-1.813145	2.791657	2.249606
O	3.448963	-0.021949	-1.037138
H	3.801483	0.869918	-1.127690
O	-2.072355	-0.246530	1.557860
H	-2.817572	-0.577829	0.922718
H	3.527930	-0.305309	-0.079323
H	-2.052564	0.787023	1.578561
O	-3.783498	-1.078852	-0.070484
H	-4.732598	-0.959226	0.024760
O	3.497467	-0.769376	1.440297
H	2.679101	-1.171998	1.742555
O	-1.965342	2.254917	1.466274
H	-1.327289	2.528543	0.796547
H	1.064850	-1.001063	-2.418657

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	1.376100
B1	O5	1.498192
B1	F4	1.432764
B1	F2	1.372533
O5	H7	1.137094
O5	H23	0.963802
H6	O13	0.991368
H7	O11	1.251158
H8	O19	0.961076
H9	O17	0.962599
H10	O21	0.961698
O11	H15	1.001967
O11	H12	0.963274
O13	H16	1.033950
O13	H14	1.033689
O17	H18	0.961339
O19	H20	0.960826
O21	H22	0.964633

Total SCF energy

	Value	Units
Total Energy	-782.04692609	Eh
Nuclear Repulsion	673.05622466	Eh
Electronic Energy	-1455.10315075	Eh
One Electron Energy	-2411.42775749	Eh
Two Electron Energy	956.32460674	Eh
Potential Energy	-1559.37871128	Eh
Kinetic Energy	777.33178519	Eh
Virial Ratio	2.00606580

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.23750	-1.05921	0.17829
y	-0.88774	0.75966	-0.12808
z	7.22077	-6.09807	1.12270
μ [Debye]			2.90771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04692609	Eh
Dispersion correction	-0.00775987	Eh
Final Single Point Energy	-781.98340871	Eh
Nuclear Repulsion	673.05622466	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