/9H2O/9Agua-BF3/acidity/gas CONF12

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF12_orca
B	-0.931067	-1.751934	0.404167
F	-0.938657	-1.159993	1.686782
F	-1.822077	-2.814279	0.363910
F	-1.345945	-0.765220	-0.530022
O	0.429613	-2.193866	0.090308
H	0.421409	-3.110733	-0.187911
H	0.266245	1.965932	0.974370
H	0.914990	0.233848	-2.563303
H	2.771893	-0.162680	-0.977205
O	-0.765346	3.013482	-1.886326
H	-0.482219	2.223430	-2.387540
O	3.470243	0.614675	0.539813
H	2.787601	1.300302	0.603981
H	-0.107429	3.063793	-1.179369
H	3.175550	-0.065737	1.170269
O	0.038968	0.534619	-2.881886
H	-0.571893	-0.015339	-2.382187
O	0.975175	2.016640	0.288546
H	0.805049	1.261414	-0.282712
O	2.194227	-0.613940	-1.625211
H	1.645897	-1.208394	-1.092415
O	-1.144738	1.758110	1.935793
H	-1.816530	1.939784	1.243537
H	-1.175351	0.799926	2.037934
O	-2.766844	1.977576	-0.285571
H	-2.144354	2.418102	-0.904098
H	-2.671575	1.040823	-0.481840
O	2.194155	-1.368662	2.130897
H	1.656577	-1.779966	1.430788
H	1.535789	-0.902702	2.650978

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	1.387118
B1	F2	1.412640
B1	F4	1.420717
B1	O5	1.464671
O5	H6	0.958185
H7	O18	0.987678
H8	O16	0.979476
H9	O20	0.978389
O10	H11	0.977527
O10	H14	0.967044
O12	H15	0.973283
O12	H13	0.969640
O16	H17	0.961927
O18	H19	0.962104
O20	H21	0.968459
O22	H23	0.981595
O22	H24	0.964099
O25	H27	0.961823
O25	H26	0.981903
O28	H29	0.973814
O28	H30	0.959713

Total SCF energy

	Value	Units
Total Energy	-1010.04920031	Eh
Nuclear Repulsion	1066.45258334	Eh
Electronic Energy	-2076.50178365	Eh
One Electron Energy	-3541.44017043	Eh
Two Electron Energy	1464.93838678	Eh
Potential Energy	-2014.06307257	Eh
Kinetic Energy	1004.01387225	Eh
Virial Ratio	2.00601120

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.53977	-11.62459	-0.08482
y	14.68942	-15.99579	-1.30637
z	-4.13160	4.54823	0.41662
μ [Debye]			3.49197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04920031	Eh
Dispersion correction	-0.0131134	Eh
Final Single Point Energy	-1009.95481192	Eh
Nuclear Repulsion	1066.45258334	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF12_orca
B	-0.929478	-1.752198	0.403814
F	-0.937004	-1.159839	1.686405
F	-1.822017	-2.813094	0.363770
F	-1.342047	-0.765245	-0.530453
O	0.431197	-2.194860	0.091617
H	0.422897	-3.111627	-0.186754
H	0.267148	1.962101	0.976474
H	0.915250	0.236443	-2.562706
H	2.769772	-0.161470	-0.979209
O	-0.766050	3.013252	-1.885455
H	-0.483778	2.223459	-2.387497
O	3.468195	0.613299	0.539982
H	2.784689	1.298154	0.602236
H	-0.105833	3.064540	-1.181063
H	3.174268	-0.065966	1.172080
O	0.039741	0.534870	-2.884699
H	-0.571627	-0.013107	-2.383616
O	0.972703	2.018267	0.287522
H	0.805246	1.262205	-0.283266
O	2.194043	-0.615550	-1.627046
H	1.646067	-1.209513	-1.093344
O	-1.146272	1.760413	1.937776
H	-1.815215	1.942290	1.243124
H	-1.175523	0.801852	2.038066
O	-2.766670	1.977289	-0.284729
H	-2.145777	2.417965	-0.904839
H	-2.672137	1.040873	-0.481811
O	2.194572	-1.368947	2.132351
H	1.657571	-1.782666	1.433815
H	1.535424	-0.904185	2.651932

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	1.386986
B1	F2	1.412794
B1	F4	1.420262
B1	O5	1.464532
O5	H6	0.958134
H7	O18	0.987733
H8	O16	0.979415
H9	O20	0.978440
O10	H11	0.977495
O10	H14	0.966791
O12	H15	0.973315
O12	H13	0.969578
O16	H17	0.961839
O18	H19	0.962014
O20	H21	0.968456
O22	H23	0.981379
O22	H24	0.964237
O25	H27	0.961589
O25	H26	0.981957
O28	H29	0.973389
O28	H30	0.959398

Total SCF energy

	Value	Units
Total Energy	-1010.04917153	Eh
Nuclear Repulsion	1066.40158610	Eh
Electronic Energy	-2076.45075763	Eh
One Electron Energy	-3541.33248593	Eh
Two Electron Energy	1464.88172829	Eh
Potential Energy	-2014.06688511	Eh
Kinetic Energy	1004.01771358	Eh
Virial Ratio	2.00600732

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.52720	-11.61029	-0.08308
y	14.68731	-15.99350	-1.30619
z	-4.12978	4.54542	0.41564
μ [Debye]			3.49049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04917153	Eh
Dispersion correction	-0.01311114	Eh
Final Single Point Energy	-1009.95482496	Eh
Nuclear Repulsion	1066.4015861	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF12_orca
B	-0.927287	-1.752135	0.403609
F	-0.934865	-1.159555	1.686355
F	-1.821626	-2.811333	0.363309
F	-1.337136	-0.764795	-0.530786
O	0.433152	-2.196458	0.093116
H	0.424321	-3.113061	-0.185677
H	0.265534	1.966309	0.974541
H	0.915315	0.235894	-2.565738
H	2.769667	-0.163442	-0.979875
O	-0.767070	3.014032	-1.885780
H	-0.484376	2.224630	-2.388004
O	3.466037	0.612020	0.540208
H	2.782862	1.296977	0.603269
H	-0.107313	3.065283	-1.181151
H	3.172588	-0.067503	1.172348
O	0.040062	0.536742	-2.885965
H	-0.571539	-0.012036	-2.386185
O	0.973505	2.016547	0.287634
H	0.801958	1.261696	-0.283392
O	2.192868	-0.615356	-1.628185
H	1.645987	-1.210935	-1.095117
O	-1.146624	1.761462	1.938503
H	-1.815318	1.943474	1.243799
H	-1.176271	0.802901	2.039039
O	-2.766781	1.977454	-0.284233
H	-2.145669	2.418459	-0.903976
H	-2.672014	1.041242	-0.481478
O	2.195090	-1.369648	2.134966
H	1.659681	-1.784135	1.436030
H	1.534611	-0.905731	2.653288

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	1.386855
B1	F2	1.413027
B1	F4	1.419828
B1	O5	1.464453
O5	H6	0.958105
H7	O18	0.987719
H8	O16	0.979348
H9	O20	0.978381
O10	H11	0.977395
O10	H14	0.966648
O12	H15	0.973378
O12	H13	0.969469
O16	H17	0.961766
O18	H19	0.961925
O20	H21	0.968481
O22	H23	0.981271
O22	H24	0.964275
O25	H27	0.961446
O25	H26	0.982012
O28	H29	0.973126
O28	H30	0.959223

Total SCF energy

	Value	Units
Total Energy	-1010.04915007	Eh
Nuclear Repulsion	1066.41848938	Eh
Electronic Energy	-2076.46763945	Eh
One Electron Energy	-3541.37457550	Eh
Two Electron Energy	1464.90693604	Eh
Potential Energy	-2014.06884397	Eh
Kinetic Energy	1004.01969390	Eh
Virial Ratio	2.00600532

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.50322	-11.59185	-0.08863
y	14.68221	-15.98769	-1.30548
z	-4.13206	4.54138	0.40932
μ [Debye]			3.48484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04915007	Eh
Dispersion correction	-0.0131088	Eh
Final Single Point Energy	-1009.95482929	Eh
Nuclear Repulsion	1066.41848938	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF12_orca
B	-0.927287	-1.752135	0.403609
F	-0.934865	-1.159555	1.686355
F	-1.821626	-2.811333	0.363309
F	-1.337136	-0.764795	-0.530786
O	0.433152	-2.196458	0.093116
H	0.424321	-3.113061	-0.185677
H	0.265534	1.966309	0.974541
H	0.915315	0.235894	-2.565738
H	2.769667	-0.163442	-0.979875
O	-0.767070	3.014032	-1.885780
H	-0.484376	2.224630	-2.388004
O	3.466037	0.612020	0.540208
H	2.782862	1.296977	0.603269
H	-0.107313	3.065283	-1.181151
H	3.172588	-0.067503	1.172348
O	0.040062	0.536742	-2.885965
H	-0.571539	-0.012036	-2.386185
O	0.973505	2.016547	0.287634
H	0.801958	1.261696	-0.283392
O	2.192868	-0.615356	-1.628185
H	1.645987	-1.210935	-1.095117
O	-1.146624	1.761462	1.938503
H	-1.815318	1.943474	1.243799
H	-1.176271	0.802901	2.039039
O	-2.766781	1.977454	-0.284233
H	-2.145669	2.418459	-0.903976
H	-2.672014	1.041242	-0.481478
O	2.195090	-1.369648	2.134966
H	1.659681	-1.784135	1.436030
H	1.534611	-0.905731	2.653288

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	1.386855
B1	F2	1.413027
B1	F4	1.419828
B1	O5	1.464453
O5	H6	0.958105
H7	O18	0.987719
H8	O16	0.979348
H9	O20	0.978381
O10	H11	0.977395
O10	H14	0.966648
O12	H15	0.973378
O12	H13	0.969469
O16	H17	0.961766
O18	H19	0.961925
O20	H21	0.968481
O22	H23	0.981271
O22	H24	0.964275
O25	H27	0.961446
O25	H26	0.982012
O28	H29	0.973126
O28	H30	0.959223

Total SCF energy

	Value	Units
Total Energy	-1010.04916321	Eh
Nuclear Repulsion	1066.41848938	Eh
Electronic Energy	-2076.46765260	Eh
One Electron Energy	-3541.37505609	Eh
Two Electron Energy	1464.90740349	Eh
Potential Energy	-2014.06966053	Eh
Kinetic Energy	1004.02049731	Eh
Virial Ratio	2.00600452

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.50322	-11.59185	-0.08862
y	14.68221	-15.98767	-1.30546
z	-4.13206	4.54144	0.40938
μ [Debye]			3.48484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04916321	Eh
Dispersion correction	-0.0131088	Eh
Final Single Point Energy	-1009.95484243	Eh
Nuclear Repulsion	1066.41848938	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/gas CONF12_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497862
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