/9H2O/9Agua-BF3/acidity/gas CONF48

Title:	/9H2O/9Agua-BF3/acidity/gas CONF48_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497916
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H17BF3O9
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]

30
/9H2O/9Agua-BF3/acidity/gas CONF48_orca
B	-0.843125	-1.080144	0.303347
F	0.141362	-1.818743	-0.444338
F	-2.086425	-1.632528	0.028542
F	-0.512359	-1.245782	1.670154
O	-0.850450	0.314409	-0.076256
H	-0.108128	0.824367	0.316940
H	2.889029	-0.451676	0.818682
H	-2.512743	2.745197	0.639956
H	-0.354137	-2.047366	-2.292869
O	-0.958507	1.526757	3.169311
H	-1.700546	1.739407	2.572940
O	2.082447	1.780669	-1.759426
H	1.254437	1.539978	-2.226497
H	-0.851170	0.577444	3.053675
H	1.788467	2.133266	-0.912425
O	-2.768349	1.921583	1.058293
H	-2.244867	1.245138	0.579437
O	2.631243	-0.271624	1.751412
H	1.897946	-0.873227	1.912643
O	-0.839274	-1.916575	-3.118129
H	-1.744855	-1.839079	-2.808052
O	2.957721	-0.679698	-0.916722
H	2.746110	0.210469	-1.275783
H	2.132728	-1.167417	-0.998915
O	-0.376820	0.975712	-2.735052
H	-0.387975	0.098210	-3.141750
H	-0.685079	0.792041	-1.827233
O	1.041616	1.868311	1.173882
H	1.701889	1.193853	1.448217
H	0.452672	1.963948	1.944488

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	1.445313
B1	F4	1.415981
B1	F3	1.387963
B1	F2	1.440061
O5	H6	0.982701
H7	O18	0.984306
H8	O16	0.958478
H9	O20	0.966187
O10	H14	0.962335
O10	H11	0.975449
O12	H15	0.963410
O12	H13	0.980657
O16	H17	0.980262
O18	H19	0.962105
O20	H21	0.960328
O22	H23	0.982905
O22	H24	0.961893
O25	H27	0.976163
O25	H26	0.967232
O28	H29	0.982911
O28	H30	0.974595

Total SCF energy

	Value	Units
Total Energy	-1010.04594984	Eh
Nuclear Repulsion	1077.95872260	Eh
Electronic Energy	-2088.00467243	Eh
One Electron Energy	-3564.83860513	Eh
Two Electron Energy	1476.83393270	Eh
Potential Energy	-2014.05974343	Eh
Kinetic Energy	1004.01379359	Eh
Virial Ratio	2.00600804

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.22905	-7.99275	-0.76370
y	13.60881	-13.57069	0.03812
z	-3.56440	3.55392	-0.01048
μ [Debye]			1.94378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04594984	Eh
Dispersion correction	-0.01345597	Eh
Final Single Point Energy	-1009.95210949	Eh
Nuclear Repulsion	1077.9587226	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF48_orca
B	-0.842512	-1.083059	0.304357
F	0.142860	-1.820343	-0.443385
F	-2.085380	-1.636612	0.031109
F	-0.510697	-1.247915	1.670769
O	-0.851907	0.311950	-0.074767
H	-0.109605	0.823315	0.317308
H	2.891915	-0.458952	0.818942
H	-2.511775	2.748418	0.639931
H	-0.355914	-2.050348	-2.290302
O	-0.957819	1.530996	3.169398
H	-1.701557	1.741397	2.574292
O	2.082160	1.782654	-1.758844
H	1.254298	1.542037	-2.225952
H	-0.851427	0.580948	3.057646
H	1.788143	2.133102	-0.910443
O	-2.768426	1.924220	1.057458
H	-2.246435	1.246964	0.577836
O	2.631427	-0.272897	1.750107
H	1.898739	-0.873980	1.913046
O	-0.834705	-1.913782	-3.118677
H	-1.742966	-1.840391	-2.816247
O	2.958018	-0.677734	-0.918321
H	2.744338	0.210811	-1.280540
H	2.134021	-1.168037	-1.000178
O	-0.378312	0.976734	-2.734165
H	-0.387981	0.099599	-3.141629
H	-0.688228	0.791163	-1.827631
O	1.042212	1.867068	1.173161
H	1.699447	1.191599	1.452476
H	0.450927	1.967976	1.941727

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	1.445639
B1	F4	1.415754
B1	F3	1.387734
B1	F2	1.440022
O5	H6	0.982970
H7	O18	0.984652
H8	O16	0.958906
H9	O20	0.966487
O10	H14	0.962496
O10	H11	0.975482
O12	H15	0.963869
O12	H13	0.980531
O16	H17	0.980402
O18	H19	0.961604
O20	H21	0.960098
O22	H23	0.983043
O22	H24	0.962325
O25	H27	0.975853
O25	H26	0.967205
O28	H29	0.982972
O28	H30	0.974933

Total SCF energy

	Value	Units
Total Energy	-1010.04588132	Eh
Nuclear Repulsion	1077.73528547	Eh
Electronic Energy	-2087.78116679	Eh
One Electron Energy	-3564.41970859	Eh
Two Electron Energy	1476.63854180	Eh
Potential Energy	-2014.05482613	Eh
Kinetic Energy	1004.00894481	Eh
Virial Ratio	2.00601283

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.21042	-7.98397	-0.77355
y	13.62073	-13.59310	0.02763
z	-3.57500	3.56525	-0.00975
μ [Debye]			1.96761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04588132	Eh
Dispersion correction	-0.01344535	Eh
Final Single Point Energy	-1009.95212012	Eh
Nuclear Repulsion	1077.73528547	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF48_orca
B	-0.842215	-1.086735	0.306413
F	0.143535	-1.822792	-0.442032
F	-2.084434	-1.641919	0.034691
F	-0.508953	-1.250990	1.672370
O	-0.853882	0.308595	-0.072705
H	-0.111214	0.820957	0.317692
H	2.892395	-0.456508	0.818190
H	-2.509738	2.751559	0.639035
H	-0.356180	-2.048466	-2.288301
O	-0.959097	1.536629	3.171252
H	-1.701722	1.745433	2.574218
O	2.081268	1.783638	-1.759049
H	1.252363	1.544841	-2.224864
H	-0.851256	0.586506	3.060919
H	1.789211	2.131121	-0.908383
O	-2.769044	1.927624	1.055972
H	-2.247538	1.248603	0.578143
O	2.631235	-0.276148	1.750562
H	1.898149	-0.877346	1.909455
O	-0.829585	-1.915509	-3.120623
H	-1.740067	-1.840389	-2.825838
O	2.958071	-0.678158	-0.921127
H	2.744471	0.212258	-1.279397
H	2.133040	-1.167152	-1.002587
O	-0.381497	0.977691	-2.734077
H	-0.386810	0.099733	-3.139914
H	-0.690420	0.791363	-1.827612
O	1.041606	1.865790	1.173031
H	1.699175	1.189470	1.450140
H	0.451989	1.967215	1.942927

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	1.445964
B1	F4	1.415585
B1	F3	1.387505
B1	F2	1.440018
O5	H6	0.983097
H7	O18	0.984912
H8	O16	0.959138
H9	O20	0.966721
O10	H14	0.962568
O10	H11	0.975469
O12	H15	0.964196
O12	H13	0.980353
O16	H17	0.980489
O18	H19	0.961302
O20	H21	0.959958
O22	H23	0.983272
O22	H24	0.962511
O25	H27	0.975618
O25	H26	0.967234
O28	H29	0.983156
O28	H30	0.975026

Total SCF energy

	Value	Units
Total Energy	-1010.04575068	Eh
Nuclear Repulsion	1077.29876927	Eh
Electronic Energy	-2087.34451995	Eh
One Electron Energy	-3563.53240898	Eh
Two Electron Energy	1476.18788904	Eh
Potential Energy	-2014.05076292	Eh
Kinetic Energy	1004.00501224	Eh
Virial Ratio	2.00601664

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.20640	-7.97832	-0.77192
y	13.65818	-13.62116	0.03702
z	-3.59452	3.58379	-0.01074
μ [Debye]			1.96452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04575068	Eh
Dispersion correction	-0.0134363	Eh
Final Single Point Energy	-1009.95213571	Eh
Nuclear Repulsion	1077.29876927	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF48_orca
B	-0.842884	-1.090226	0.309984
F	0.142508	-1.824514	-0.440884
F	-2.084066	-1.647777	0.039559
F	-0.506947	-1.253650	1.675408
O	-0.856806	0.305002	-0.070075
H	-0.113611	0.817210	0.318551
H	2.890717	-0.456106	0.816516
H	-2.505942	2.753385	0.635999
H	-0.354925	-2.045971	-2.286013
O	-0.959104	1.543055	3.171707
H	-1.700973	1.751836	2.573858
O	2.079174	1.785394	-1.755997
H	1.250627	1.547238	-2.222570
H	-0.853102	0.592547	3.064315
H	1.786589	2.131544	-0.905321
O	-2.768062	1.931783	1.054993
H	-2.248790	1.249435	0.579809
O	2.630244	-0.279614	1.749335
H	1.897203	-0.882025	1.906439
O	-0.821695	-1.914976	-3.122311
H	-1.735333	-1.842046	-2.836453
O	2.958272	-0.677381	-0.923751
H	2.744156	0.212753	-1.282087
H	2.133940	-1.166857	-1.005803
O	-0.384535	0.978680	-2.733100
H	-0.384692	0.100244	-3.138238
H	-0.693931	0.791468	-1.826961
O	1.041498	1.863159	1.171514
H	1.699468	1.187059	1.447743
H	0.453853	1.966284	1.942361

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	1.446133
B1	F4	1.415607
B1	F3	1.387273
B1	F2	1.440132
O5	H6	0.982714
H7	O18	0.984453
H8	O16	0.958798
H9	O20	0.966658
O10	H14	0.962411
O10	H11	0.975388
O12	H15	0.963886
O12	H13	0.980254
O16	H17	0.980328
O18	H19	0.961733
O20	H21	0.960087
O22	H23	0.983153
O22	H24	0.962207
O25	H27	0.975634
O25	H26	0.967361
O28	H29	0.983025
O28	H30	0.974765

Total SCF energy

	Value	Units
Total Energy	-1010.04567894	Eh
Nuclear Repulsion	1077.07655895	Eh
Electronic Energy	-2087.12223788	Eh
One Electron Energy	-3563.08696380	Eh
Two Electron Energy	1475.96472591	Eh
Potential Energy	-2014.05246584	Eh
Kinetic Energy	1004.00678691	Eh
Virial Ratio	2.00601479

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.20420	-7.97827	-0.77407
y	13.68653	-13.64816	0.03837
z	-3.62667	3.61098	-0.01569
μ [Debye]			1.97035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04567894	Eh
Dispersion correction	-0.0134304	Eh
Final Single Point Energy	-1009.95214264	Eh
Nuclear Repulsion	1077.07655895	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF48_orca
B	-0.844260	-1.093953	0.313537
F	0.141048	-1.826874	-0.439375
F	-2.084555	-1.654070	0.045462
F	-0.505645	-1.255801	1.678517
O	-0.860628	0.301105	-0.067115
H	-0.116681	0.812654	0.320051
H	2.889446	-0.461798	0.813266
H	-2.501462	2.755057	0.631542
H	-0.350756	-2.043145	-2.283659
O	-0.958662	1.550539	3.172160
H	-1.699334	1.759879	2.573066
O	2.075700	1.788286	-1.752997
H	1.246904	1.550538	-2.218940
H	-0.854528	0.599684	3.067289
H	1.783828	2.131245	-0.900926
O	-2.765787	1.936316	1.054302
H	-2.249577	1.250397	0.581285
O	2.629525	-0.283781	1.745486
H	1.895859	-0.885623	1.903668
O	-0.811188	-1.913770	-3.123706
H	-1.727558	-1.843810	-2.846199
O	2.958568	-0.676756	-0.928800
H	2.743727	0.215749	-1.280389
H	2.134048	-1.165442	-1.010960
O	-0.387491	0.979130	-2.731121
H	-0.384791	0.100998	-3.136953
H	-0.697925	0.790721	-1.825621
O	1.042432	1.860126	1.169285
H	1.698040	1.182673	1.447195
H	0.454535	1.966709	1.939213

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	1.446150
B1	F4	1.415636
B1	F3	1.387057
B1	F2	1.440445
O5	H6	0.982363
H7	O18	0.984014
H8	O16	0.958609
H9	O20	0.966651
O10	H14	0.962272
O10	H11	0.975362
O12	H15	0.963761
O12	H13	0.980066
O16	H17	0.980154
O18	H19	0.962030
O20	H21	0.960020
O22	H23	0.983024
O22	H24	0.961976
O25	H27	0.975601
O25	H26	0.967379
O28	H29	0.982852
O28	H30	0.974562

Total SCF energy

	Value	Units
Total Energy	-1010.04564404	Eh
Nuclear Repulsion	1076.91529611	Eh
Electronic Energy	-2086.96094014	Eh
One Electron Energy	-3562.75823035	Eh
Two Electron Energy	1475.79729021	Eh
Potential Energy	-2014.05561423	Eh
Kinetic Energy	1004.00997019	Eh
Virial Ratio	2.00601157

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.20302	-7.98509	-0.78207
y	13.71506	-13.67817	0.03689
z	-3.65614	3.64101	-0.01513
μ [Debye]			1.99044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04564404	Eh
Dispersion correction	-0.01342718	Eh
Final Single Point Energy	-1009.95214522	Eh
Nuclear Repulsion	1076.91529611	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF48_orca
B	-0.844260	-1.093953	0.313537
F	0.141048	-1.826874	-0.439375
F	-2.084555	-1.654070	0.045462
F	-0.505645	-1.255801	1.678517
O	-0.860628	0.301105	-0.067115
H	-0.116681	0.812654	0.320051
H	2.889446	-0.461798	0.813266
H	-2.501462	2.755057	0.631542
H	-0.350756	-2.043145	-2.283659
O	-0.958662	1.550539	3.172160
H	-1.699334	1.759879	2.573066
O	2.075700	1.788286	-1.752997
H	1.246904	1.550538	-2.218940
H	-0.854528	0.599684	3.067289
H	1.783828	2.131245	-0.900926
O	-2.765787	1.936316	1.054302
H	-2.249577	1.250397	0.581285
O	2.629525	-0.283781	1.745486
H	1.895859	-0.885623	1.903668
O	-0.811188	-1.913770	-3.123706
H	-1.727558	-1.843810	-2.846199
O	2.958568	-0.676756	-0.928800
H	2.743727	0.215749	-1.280389
H	2.134048	-1.165442	-1.010960
O	-0.387491	0.979130	-2.731121
H	-0.384791	0.100998	-3.136953
H	-0.697925	0.790721	-1.825621
O	1.042432	1.860126	1.169285
H	1.698040	1.182673	1.447195
H	0.454535	1.966709	1.939213

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	1.446150
B1	F4	1.415636
B1	F3	1.387057
B1	F2	1.440445
O5	H6	0.982363
H7	O18	0.984014
H8	O16	0.958609
H9	O20	0.966651
O10	H14	0.962272
O10	H11	0.975362
O12	H15	0.963761
O12	H13	0.980066
O16	H17	0.980154
O18	H19	0.962030
O20	H21	0.960020
O22	H23	0.983024
O22	H24	0.961976
O25	H27	0.975601
O25	H26	0.967379
O28	H29	0.982852
O28	H30	0.974562

Total SCF energy

	Value	Units
Total Energy	-1010.04565075	Eh
Nuclear Repulsion	1076.91529611	Eh
Electronic Energy	-2086.96094685	Eh
One Electron Energy	-3562.75869466	Eh
Two Electron Energy	1475.79774780	Eh
Potential Energy	-2014.05603383	Eh
Kinetic Energy	1004.01038308	Eh
Virial Ratio	2.00601116

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.20302	-7.98493	-0.78191
y	13.71506	-13.67823	0.03684
z	-3.65614	3.64097	-0.01518
μ [Debye]			1.99004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04565075	Eh
Dispersion correction	-0.01342718	Eh
Final Single Point Energy	-1009.95215193	Eh
Nuclear Repulsion	1076.91529611	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