/9H2O/9Agua-BF3/acidity/gas CONF45

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF45_orca
B	-0.775461	-1.642784	-0.111912
F	0.036278	-2.752147	-0.432371
F	-1.475330	-1.256079	-1.294016
F	-1.717485	-1.998433	0.855159
O	0.087381	-0.571937	0.349191
H	-0.448360	0.187144	0.632959
H	1.009676	-2.505339	-2.039721
H	-0.497340	2.689036	-1.230673
H	2.047220	-0.448741	-2.015703
O	-1.729026	1.540155	1.162291
H	-1.302841	2.252518	0.598557
O	2.075081	2.572989	0.513189
H	1.982838	1.979320	1.284207
H	-2.476356	1.197590	0.668861
H	2.375009	1.992355	-0.195757
O	-0.468415	3.187443	-0.391456
H	0.452186	3.081082	-0.065915
O	1.323347	-2.115524	-2.868664
H	0.529830	-1.700275	-3.214602
O	1.893751	0.337366	-1.468733
H	1.305449	-0.001190	-0.757307
O	1.766687	0.560983	2.471044
H	1.522099	-0.106723	1.817684
H	0.960813	0.619620	3.012012
O	-0.451479	1.357792	-2.548582
H	0.454952	1.076176	-2.314222
H	-0.994391	0.638568	-2.207624
O	-0.892877	0.316257	3.521723
H	-0.994306	-0.571626	3.166762
H	-1.273412	0.873217	2.821378

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	1.450457
B1	F2	1.411489
B1	F3	1.427140
B1	F4	1.396110
O5	H6	0.971466
H7	O18	0.968242
H8	O16	0.976489
H9	O20	0.969893
O10	H11	1.003439
O10	H14	0.958815
O12	H13	0.977456
O12	H15	0.964208
O16	H17	0.982240
O18	H19	0.960091
O20	H21	0.983283
O22	H24	0.972377
O22	H23	0.965678
O25	H27	0.963478
O25	H26	0.977675
O28	H29	0.961572
O28	H30	0.972365

Total SCF energy

	Value	Units
Total Energy	-1010.04782628	Eh
Nuclear Repulsion	1075.79667065	Eh
Electronic Energy	-2085.84449693	Eh
One Electron Energy	-3560.59436409	Eh
Two Electron Energy	1474.74986716	Eh
Potential Energy	-2014.05088814	Eh
Kinetic Energy	1004.00306186	Eh
Virial Ratio	2.00602066

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.25801	-8.91938	-0.66137
y	17.77582	-18.17521	-0.39939
z	1.19280	-1.70879	-0.51599
μ [Debye]			2.36149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04782628	Eh
Dispersion correction	-0.01372601	Eh
Final Single Point Energy	-1009.95313061	Eh
Nuclear Repulsion	1075.79667065	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF45_orca
B	-0.774868	-1.642473	-0.112176
F	0.035739	-2.752799	-0.431779
F	-1.474304	-1.255412	-1.294384
F	-1.717588	-1.996514	0.854613
O	0.088587	-0.571966	0.348509
H	-0.447148	0.187334	0.633201
H	1.009724	-2.508870	-2.040169
H	-0.497088	2.689300	-1.230175
H	2.048907	-0.448159	-2.016585
O	-1.728588	1.540154	1.161883
H	-1.302659	2.252277	0.597260
O	2.074719	2.572651	0.513635
H	1.982044	1.978416	1.284218
H	-2.476743	1.198100	0.669698
H	2.374866	1.992486	-0.195750
O	-0.468556	3.188259	-0.391321
H	0.451486	3.080881	-0.064533
O	1.324862	-2.113494	-2.866298
H	0.529592	-1.703744	-3.215479
O	1.892672	0.337810	-1.470367
H	1.305855	-0.002299	-0.758486
O	1.766899	0.560186	2.471618
H	1.520713	-0.106417	1.817364
H	0.961085	0.620489	3.012282
O	-0.452253	1.358939	-2.549001
H	0.454075	1.076705	-2.314936
H	-0.995397	0.640033	-2.207953
O	-0.892488	0.316022	3.522494
H	-0.994768	-0.572007	3.168316
H	-1.273863	0.872923	2.822051

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	1.450438
B1	F2	1.411401
B1	F3	1.427110
B1	F4	1.395975
O5	H6	0.971904
H7	O18	0.968568
H8	O16	0.976448
H9	O20	0.969799
O10	H11	1.003660
O10	H14	0.958636
O12	H13	0.977498
O12	H15	0.964317
O16	H17	0.982241
O18	H19	0.960352
O20	H21	0.983261
O22	H24	0.972260
O22	H23	0.965927
O25	H27	0.963403
O25	H26	0.977688
O28	H29	0.961509
O28	H30	0.972731

Total SCF energy

	Value	Units
Total Energy	-1010.04783746	Eh
Nuclear Repulsion	1075.81729912	Eh
Electronic Energy	-2085.86513657	Eh
One Electron Energy	-3560.64959964	Eh
Two Electron Energy	1474.78446307	Eh
Potential Energy	-2014.04930444	Eh
Kinetic Energy	1004.00146698	Eh
Virial Ratio	2.00602227

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.25314	-8.91600	-0.66286
y	17.76431	-18.17368	-0.40937
z	1.19229	-1.71245	-0.52016
μ [Debye]			2.38107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04783746	Eh
Dispersion correction	-0.01372434	Eh
Final Single Point Energy	-1009.95313056	Eh
Nuclear Repulsion	1075.81729912	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF45_orca
B	-0.774460	-1.642247	-0.112379
F	0.035077	-2.753558	-0.431035
F	-1.473489	-1.255437	-1.294899
F	-1.717691	-1.994616	0.854432
O	0.089619	-0.571991	0.347802
H	-0.446143	0.187347	0.632966
H	1.012313	-2.508138	-2.038330
H	-0.497371	2.690048	-1.229983
H	2.047610	-0.448116	-2.018372
O	-1.728033	1.539795	1.161724
H	-1.302282	2.252281	0.597166
O	2.074090	2.572291	0.513987
H	1.982084	1.977900	1.284535
H	-2.476620	1.198232	0.669983
H	2.374108	1.992366	-0.195722
O	-0.468839	3.188580	-0.390872
H	0.451290	3.081175	-0.064323
O	1.325218	-2.117113	-2.867465
H	0.530207	-1.704725	-3.214262
O	1.892698	0.337910	-1.471876
H	1.305533	-0.001666	-0.760017
O	1.766296	0.559992	2.471458
H	1.519620	-0.106837	1.817440
H	0.961257	0.619711	3.013224
O	-0.452453	1.360412	-2.548840
H	0.453727	1.076968	-2.315439
H	-0.996009	0.641445	-2.208681
O	-0.893116	0.316040	3.523533
H	-0.994829	-0.572073	3.169463
H	-1.273900	0.872833	2.822519

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	1.450464
B1	F2	1.411348
B1	F3	1.427101
B1	F4	1.395913
O5	H6	0.972087
H7	O18	0.968646
H8	O16	0.976450
H9	O20	0.969790
O10	H11	1.003806
O10	H14	0.958570
O12	H13	0.977502
O12	H15	0.964371
O16	H17	0.982246
O18	H19	0.960403
O20	H21	0.983269
O22	H24	0.972196
O22	H23	0.966048
O25	H27	0.963366
O25	H26	0.977742
O28	H29	0.961486
O28	H30	0.972849

Total SCF energy

	Value	Units
Total Energy	-1010.04781416	Eh
Nuclear Repulsion	1075.74960519	Eh
Electronic Energy	-2085.79741935	Eh
One Electron Energy	-3560.50840453	Eh
Two Electron Energy	1474.71098518	Eh
Potential Energy	-2014.04865663	Eh
Kinetic Energy	1004.00084247	Eh
Virial Ratio	2.00602288

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.25274	-8.91462	-0.66189
y	17.76525	-18.16959	-0.40435
z	1.19557	-1.71204	-0.51647
μ [Debye]			2.36855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04781416	Eh
Dispersion correction	-0.013723	Eh
Final Single Point Energy	-1009.95313278	Eh
Nuclear Repulsion	1075.74960519	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF45_orca
B	-0.774460	-1.642247	-0.112379
F	0.035077	-2.753558	-0.431035
F	-1.473489	-1.255437	-1.294899
F	-1.717691	-1.994616	0.854432
O	0.089619	-0.571991	0.347802
H	-0.446143	0.187347	0.632966
H	1.012313	-2.508138	-2.038330
H	-0.497371	2.690048	-1.229983
H	2.047610	-0.448116	-2.018372
O	-1.728033	1.539795	1.161724
H	-1.302282	2.252281	0.597166
O	2.074090	2.572291	0.513987
H	1.982084	1.977900	1.284535
H	-2.476620	1.198232	0.669983
H	2.374108	1.992366	-0.195722
O	-0.468839	3.188580	-0.390872
H	0.451290	3.081175	-0.064323
O	1.325218	-2.117113	-2.867465
H	0.530207	-1.704725	-3.214262
O	1.892698	0.337910	-1.471876
H	1.305533	-0.001666	-0.760017
O	1.766296	0.559992	2.471458
H	1.519620	-0.106837	1.817440
H	0.961257	0.619711	3.013224
O	-0.452453	1.360412	-2.548840
H	0.453727	1.076968	-2.315439
H	-0.996009	0.641445	-2.208681
O	-0.893116	0.316040	3.523533
H	-0.994829	-0.572073	3.169463
H	-1.273900	0.872833	2.822519

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	1.450464
B1	F2	1.411348
B1	F3	1.427101
B1	F4	1.395913
O5	H6	0.972087
H7	O18	0.968646
H8	O16	0.976450
H9	O20	0.969790
O10	H11	1.003806
O10	H14	0.958570
O12	H13	0.977502
O12	H15	0.964371
O16	H17	0.982246
O18	H19	0.960403
O20	H21	0.983269
O22	H24	0.972196
O22	H23	0.966048
O25	H27	0.963366
O25	H26	0.977742
O28	H29	0.961486
O28	H30	0.972849

Total SCF energy

	Value	Units
Total Energy	-1010.04780470	Eh
Nuclear Repulsion	1075.74960519	Eh
Electronic Energy	-2085.79740989	Eh
One Electron Energy	-3560.50796026	Eh
Two Electron Energy	1474.71055037	Eh
Potential Energy	-2014.04806005	Eh
Kinetic Energy	1004.00025535	Eh
Virial Ratio	2.00602345

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.25274	-8.91462	-0.66188
y	17.76525	-18.16960	-0.40435
z	1.19557	-1.71205	-0.51648
μ [Debye]			2.36858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.0478047	Eh
Dispersion correction	-0.013723	Eh
Final Single Point Energy	-1009.95312332	Eh
Nuclear Repulsion	1075.74960519	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/gas CONF45_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497912
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 )

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