/9H2O/9Agua-BF3/acidity/gas CONF4

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF4_orca
B	-0.812611	-1.724077	0.363116
F	-1.930882	-1.701156	1.204506
F	-0.972905	-2.701746	-0.615678
F	-0.693230	-0.457370	-0.267792
O	0.419571	-1.924941	1.130819
H	0.407255	-2.782340	1.560820
H	2.660330	-0.264088	-0.183376
H	-0.737777	0.964148	2.751148
H	1.946919	-1.143042	-2.033788
O	1.262203	1.844106	-2.554081
H	0.307002	2.035983	-2.488745
O	1.522749	1.431392	0.071553
H	1.582861	1.705618	-0.880288
H	1.308201	0.899269	-2.794216
H	0.750156	0.851630	0.060796
O	-1.626399	1.262896	2.478523
H	-1.992210	0.497792	2.024911
O	2.779753	-1.203682	-0.383752
H	2.069622	-1.623166	0.126549
O	1.339994	-0.983171	-2.782531
H	0.489923	-1.283042	-2.450743
O	-1.463497	2.137378	-1.879457
H	-1.604204	1.226015	-1.609618
H	-1.365907	2.614962	-1.028564
O	0.973098	0.272473	2.864896
H	0.818185	-0.546657	2.362699
H	1.471494	0.827785	2.256883
O	-0.905045	3.192367	0.609562
H	-1.270633	2.577087	1.277522
H	0.026866	2.947386	0.563246

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	1.465601
B1	F2	1.399640
B1	F4	1.420156
B1	F3	1.392684
O5	H6	0.959263
H7	O18	0.968116
H8	O16	0.976332
H9	O20	0.977002
O10	H14	0.975960
O10	H11	0.976470
O12	H15	0.965992
O12	H13	0.992378
O16	H17	0.961751
O18	H19	0.969876
O20	H21	0.960535
O22	H23	0.960830
O22	H24	0.980627
O25	H27	0.962523
O25	H26	0.973229
O28	H30	0.964686
O28	H29	0.978976

Total SCF energy

	Value	Units
Total Energy	-1010.04893477	Eh
Nuclear Repulsion	1078.04895316	Eh
Electronic Energy	-2088.09788793	Eh
One Electron Energy	-3564.63772905	Eh
Two Electron Energy	1476.53984112	Eh
Potential Energy	-2014.05850350	Eh
Kinetic Energy	1004.00956872	Eh
Virial Ratio	2.00601525

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.52888	-10.39458	0.13429
y	15.08396	-16.27433	-1.19037
z	-1.16621	2.00752	0.84132
μ [Debye]			3.72078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04893477	Eh
Dispersion correction	-0.01360839	Eh
Final Single Point Energy	-1009.95599258	Eh
Nuclear Repulsion	1078.04895316	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF4_orca
B	-0.812539	-1.725186	0.363260
F	-1.931240	-1.699675	1.203696
F	-0.975095	-2.703561	-0.614038
F	-0.694554	-0.459573	-0.270202
O	0.420276	-1.924703	1.131156
H	0.408242	-2.781366	1.562272
H	2.661460	-0.264054	-0.181076
H	-0.737495	0.965639	2.750647
H	1.947937	-1.146568	-2.033561
O	1.262743	1.842898	-2.554258
H	0.308818	2.041032	-2.487561
O	1.523507	1.428718	0.070176
H	1.579801	1.709560	-0.880141
H	1.302511	0.897987	-2.794693
H	0.750457	0.849519	0.058767
O	-1.627057	1.262658	2.479363
H	-1.991420	0.497784	2.024569
O	2.780221	-1.203163	-0.383995
H	2.070616	-1.623360	0.126550
O	1.342407	-0.984266	-2.782860
H	0.490799	-1.280708	-2.451644
O	-1.463512	2.138065	-1.879866
H	-1.605319	1.227322	-1.609044
H	-1.364709	2.616445	-1.029443
O	0.972265	0.272293	2.865037
H	0.819677	-0.547115	2.362538
H	1.471449	0.827937	2.257920
O	-0.904935	3.192179	0.610168
H	-1.271633	2.575506	1.276272
H	0.027204	2.947578	0.564925

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	1.466051
B1	F2	1.399455
B1	F4	1.420201
B1	F3	1.392391
O5	H6	0.959102
H7	O18	0.968094
H8	O16	0.976287
H9	O20	0.976963
O10	H14	0.975832
O10	H11	0.976565
O12	H15	0.966027
O12	H13	0.992544
O16	H17	0.961577
O18	H19	0.969928
O20	H21	0.960634
O22	H23	0.960680
O22	H24	0.980729
O25	H27	0.962557
O25	H26	0.973251
O28	H30	0.964759
O28	H29	0.979003

Total SCF energy

	Value	Units
Total Energy	-1010.04889223	Eh
Nuclear Repulsion	1077.93847136	Eh
Electronic Energy	-2087.98736359	Eh
One Electron Energy	-3564.41996719	Eh
Two Electron Energy	1476.43260360	Eh
Potential Energy	-2014.05872081	Eh
Kinetic Energy	1004.00982858	Eh
Virial Ratio	2.00601494

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.53367	-10.39998	0.13369
y	15.10090	-16.28087	-1.17997
z	-1.16095	2.00506	0.84411
μ [Debye]			3.70329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04889223	Eh
Dispersion correction	-0.01360484	Eh
Final Single Point Energy	-1009.95598894	Eh
Nuclear Repulsion	1077.93847136	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF4_orca
B	-0.812873	-1.725877	0.363346
F	-1.931657	-1.699017	1.203500
F	-0.975841	-2.705376	-0.612474
F	-0.695356	-0.461032	-0.271909
O	0.420234	-1.924244	1.131489
H	0.408582	-2.780509	1.563299
H	2.660828	-0.263782	-0.181990
H	-0.737721	0.965293	2.750985
H	1.948884	-1.145371	-2.033734
O	1.261738	1.843937	-2.553975
H	0.307373	2.039937	-2.488725
O	1.519530	1.432468	0.070956
H	1.582972	1.704588	-0.881508
H	1.304256	0.899002	-2.793968
H	0.750936	0.847362	0.057726
O	-1.626967	1.262552	2.478984
H	-1.991475	0.497576	2.024604
O	2.780766	-1.203078	-0.383607
H	2.070816	-1.623196	0.126497
O	1.343155	-0.984299	-2.783223
H	0.491539	-1.279856	-2.451201
O	-1.464157	2.139583	-1.879665
H	-1.606043	1.228708	-1.609454
H	-1.365299	2.617325	-1.028920
O	0.972390	0.272588	2.865071
H	0.819326	-0.546700	2.362457
H	1.471230	0.828191	2.257627
O	-0.903418	3.191661	0.610484
H	-1.271284	2.575666	1.276603
H	0.028419	2.945724	0.565663

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	1.466269
B1	F2	1.399378
B1	F4	1.420279
B1	F3	1.392193
O5	H6	0.959054
H7	O18	0.968148
H8	O16	0.976271
H9	O20	0.977029
O10	H14	0.975862
O10	H11	0.976466
O12	H15	0.966054
O12	H13	0.992604
O16	H17	0.961517
O18	H19	0.969915
O20	H21	0.960647
O22	H23	0.960645
O22	H24	0.980702
O25	H27	0.962561
O25	H26	0.973284
O28	H30	0.964787
O28	H29	0.979025

Total SCF energy

	Value	Units
Total Energy	-1010.04889153	Eh
Nuclear Repulsion	1077.87647305	Eh
Electronic Energy	-2087.92536458	Eh
One Electron Energy	-3564.29191533	Eh
Two Electron Energy	1476.36655075	Eh
Potential Energy	-2014.05883662	Eh
Kinetic Energy	1004.00994508	Eh
Virial Ratio	2.00601483

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.54463	-10.40233	0.14229
y	15.09858	-16.29022	-1.19164
z	-1.16295	2.00325	0.84030
μ [Debye]			3.72386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04889153	Eh
Dispersion correction	-0.01360425	Eh
Final Single Point Energy	-1009.95599325	Eh
Nuclear Repulsion	1077.87647305	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF4_orca
B	-0.812873	-1.725877	0.363346
F	-1.931657	-1.699017	1.203500
F	-0.975841	-2.705376	-0.612474
F	-0.695356	-0.461032	-0.271909
O	0.420234	-1.924244	1.131489
H	0.408582	-2.780509	1.563299
H	2.660828	-0.263782	-0.181990
H	-0.737721	0.965293	2.750985
H	1.948884	-1.145371	-2.033734
O	1.261738	1.843937	-2.553975
H	0.307373	2.039937	-2.488725
O	1.519530	1.432468	0.070956
H	1.582972	1.704588	-0.881508
H	1.304256	0.899002	-2.793968
H	0.750936	0.847362	0.057726
O	-1.626967	1.262552	2.478984
H	-1.991475	0.497576	2.024604
O	2.780766	-1.203078	-0.383607
H	2.070816	-1.623196	0.126497
O	1.343155	-0.984299	-2.783223
H	0.491539	-1.279856	-2.451201
O	-1.464157	2.139583	-1.879665
H	-1.606043	1.228708	-1.609454
H	-1.365299	2.617325	-1.028920
O	0.972390	0.272588	2.865071
H	0.819326	-0.546700	2.362457
H	1.471230	0.828191	2.257627
O	-0.903418	3.191661	0.610484
H	-1.271284	2.575666	1.276603
H	0.028419	2.945724	0.565663

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	1.466269
B1	F2	1.399378
B1	F4	1.420279
B1	F3	1.392193
O5	H6	0.959054
H7	O18	0.968148
H8	O16	0.976271
H9	O20	0.977029
O10	H14	0.975862
O10	H11	0.976466
O12	H15	0.966054
O12	H13	0.992604
O16	H17	0.961517
O18	H19	0.969915
O20	H21	0.960647
O22	H23	0.960645
O22	H24	0.980702
O25	H27	0.962561
O25	H26	0.973284
O28	H30	0.964787
O28	H29	0.979025

Total SCF energy

	Value	Units
Total Energy	-1010.04888842	Eh
Nuclear Repulsion	1077.87647305	Eh
Electronic Energy	-2087.92536146	Eh
One Electron Energy	-3564.29185354	Eh
Two Electron Energy	1476.36649208	Eh
Potential Energy	-2014.05863735	Eh
Kinetic Energy	1004.00974894	Eh
Virial Ratio	2.00601502

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.54463	-10.40240	0.14223
y	15.09858	-16.29012	-1.19154
z	-1.16295	2.00326	0.84031
μ [Debye]			3.72364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04888842	Eh
Dispersion correction	-0.01360425	Eh
Final Single Point Energy	-1009.95599013	Eh
Nuclear Repulsion	1077.87647305	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/gas CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497906
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