/9H2O/9Agua-BF3/acidity/gas CONF22

Title:	/9H2O/9Agua-BF3/acidity/gas CONF22_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497882
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 )

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF22_orca
B	-0.900593	-1.300296	-0.237413
F	-0.623614	-2.565699	0.296352
F	-0.717829	-0.315071	0.774100
F	0.053842	-1.050093	-1.266036
O	-2.247778	-1.183032	-0.720076
H	-2.496512	-1.959597	-1.222650
H	-1.313723	1.642647	-2.532950
H	2.160407	1.988269	0.650461
H	2.906332	-1.456069	0.169020
O	-2.490930	2.496714	0.625280
H	-1.550074	2.666607	0.438230
O	1.589764	-0.123910	2.893992
H	2.092578	0.512229	2.336669
H	-2.477370	1.635616	1.051731
H	0.704185	-0.111155	2.521552
O	2.865165	1.465513	1.057080
H	3.026285	0.734097	0.425631
O	-0.344345	1.720198	-2.684939
H	-0.040584	0.808965	-2.643976
O	3.009535	-0.795964	-0.547655
H	2.151799	-0.815138	-0.982652
O	0.258385	2.291352	-0.081048
H	0.142813	2.222702	-1.055986
H	0.107103	1.386730	0.219425
O	-2.935050	1.303865	-1.930579
H	-2.793037	0.404247	-1.588592
H	-2.952881	1.844103	-1.121844
O	2.306532	-2.440329	1.565279
H	2.111841	-1.684340	2.158950
H	1.442519	-2.713749	1.242681

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	1.435835
B1	F3	1.423808
B1	F2	1.401024
B1	F4	1.425347
O5	H6	0.957863
H7	O18	0.984281
H8	O16	0.967107
H9	O20	0.979802
O10	H14	0.961007
O10	H11	0.974198
O12	H15	0.960794
O12	H13	0.983923
O16	H17	0.979621
O18	H19	0.961402
O20	H21	0.961926
O22	H24	0.965148
O22	H23	0.984161
O25	H27	0.972742
O25	H26	0.972849
O28	H30	0.961949
O28	H29	0.980749

Total SCF energy

	Value	Units
Total Energy	-1010.04877175	Eh
Nuclear Repulsion	1065.43738152	Eh
Electronic Energy	-2075.48615327	Eh
One Electron Energy	-3539.33146758	Eh
Two Electron Energy	1463.84531431	Eh
Potential Energy	-2014.06028805	Eh
Kinetic Energy	1004.01151630	Eh
Virial Ratio	2.00601313

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.85876	-6.13224	-1.27348
y	11.68122	-12.55415	-0.87293
z	0.61013	-1.10128	-0.49115
μ [Debye]			4.11817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04877175	Eh
Dispersion correction	-0.01290737	Eh
Final Single Point Energy	-1009.95517505	Eh
Nuclear Repulsion	1065.43738152	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF22_orca
B	-0.901744	-1.299230	-0.239886
F	-0.623195	-2.563077	0.296663
F	-0.716242	-0.311543	0.769145
F	0.050655	-1.051446	-1.270520
O	-2.249864	-1.183313	-0.720554
H	-2.499705	-1.961022	-1.220556
H	-1.316718	1.637335	-2.534440
H	2.163249	1.989080	0.649351
H	2.907803	-1.453147	0.171228
O	-2.492998	2.497705	0.629847
H	-1.555038	2.667621	0.430114
O	1.590842	-0.125088	2.893559
H	2.093344	0.512733	2.338084
H	-2.475161	1.634000	1.050512
H	0.704894	-0.111337	2.522029
O	2.865901	1.466189	1.058564
H	3.029944	0.734903	0.427751
O	-0.346226	1.718058	-2.680239
H	-0.040774	0.807232	-2.641018
O	3.011094	-0.795145	-0.547128
H	2.153152	-0.814411	-0.981865
O	0.256790	2.293017	-0.078377
H	0.146017	2.226180	-1.054357
H	0.108703	1.386583	0.218222
O	-2.936772	1.303167	-1.929662
H	-2.792780	0.403170	-1.588757
H	-2.946910	1.844485	-1.121466
O	2.305091	-2.441702	1.563816
H	2.110662	-1.687631	2.159606
H	1.440754	-2.713955	1.240370

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	1.435934
B1	F3	1.424107
B1	F2	1.400994
B1	F4	1.425015
O5	H6	0.957734
H7	O18	0.984697
H8	O16	0.966742
H9	O20	0.979628
O10	H14	0.960866
O10	H11	0.973927
O12	H15	0.960795
O12	H13	0.983807
O16	H17	0.979599
O18	H19	0.961480
O20	H21	0.961994
O22	H24	0.965155
O22	H23	0.984518
O25	H27	0.972784
O25	H26	0.973111
O28	H30	0.962194
O28	H29	0.980506

Total SCF energy

	Value	Units
Total Energy	-1010.04876748	Eh
Nuclear Repulsion	1065.42013680	Eh
Electronic Energy	-2075.46890428	Eh
One Electron Energy	-3539.29280009	Eh
Two Electron Energy	1463.82389580	Eh
Potential Energy	-2014.05966341	Eh
Kinetic Energy	1004.01089593	Eh
Virial Ratio	2.00601375

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.87764	-6.13345	-1.25581
y	11.66782	-12.54696	-0.87914
z	0.61987	-1.12388	-0.50401
μ [Debye]			4.10166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04876748	Eh
Dispersion correction	-0.01290761	Eh
Final Single Point Energy	-1009.95517197	Eh
Nuclear Repulsion	1065.4201368	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF22_orca
B	-0.902209	-1.298169	-0.242430
F	-0.622391	-2.560790	0.296306
F	-0.715425	-0.308424	0.764627
F	0.048436	-1.051931	-1.274756
O	-2.251193	-1.183593	-0.721086
H	-2.502045	-1.962363	-1.218853
H	-1.316314	1.637254	-2.531587
H	2.164869	1.990200	0.652094
H	2.908013	-1.453896	0.171303
O	-2.492269	2.496745	0.625503
H	-1.553082	2.668746	0.435102
O	1.591465	-0.125585	2.893879
H	2.094581	0.511996	2.338798
H	-2.476184	1.635289	1.050684
H	0.705518	-0.110977	2.522429
O	2.867868	1.466925	1.059885
H	3.030984	0.735981	0.428597
O	-0.345864	1.715023	-2.680403
H	-0.042325	0.803737	-2.637169
O	3.012050	-0.794592	-0.545617
H	2.154927	-0.813687	-0.981997
O	0.258466	2.295291	-0.079214
H	0.144477	2.227644	-1.054781
H	0.108401	1.389439	0.218455
O	-2.935386	1.301283	-1.930200
H	-2.794711	0.400895	-1.588683
H	-2.950085	1.842606	-1.122192
O	2.304160	-2.443074	1.563472
H	2.110358	-1.688981	2.159219
H	1.439679	-2.713586	1.238650

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	1.435966
B1	F3	1.424306
B1	F2	1.400981
B1	F4	1.424800
O5	H6	0.957696
H7	O18	0.984869
H8	O16	0.966601
H9	O20	0.979530
O10	H14	0.960804
O10	H11	0.973606
O12	H15	0.960776
O12	H13	0.983743
O16	H17	0.979495
O18	H19	0.961482
O20	H21	0.962004
O22	H24	0.965243
O22	H23	0.984531
O25	H27	0.972689
O25	H26	0.973202
O28	H30	0.962296
O28	H29	0.980372

Total SCF energy

	Value	Units
Total Energy	-1010.04879031	Eh
Nuclear Repulsion	1065.43731214	Eh
Electronic Energy	-2075.48610245	Eh
One Electron Energy	-3539.33576254	Eh
Two Electron Energy	1463.84966009	Eh
Potential Energy	-2014.06008732	Eh
Kinetic Energy	1004.01129701	Eh
Virial Ratio	2.00601337

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.87090	-6.13790	-1.26701
y	11.65921	-12.53655	-0.87734
z	0.65781	-1.14360	-0.48579
μ [Debye]			4.10720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04879031	Eh
Dispersion correction	-0.01290585	Eh
Final Single Point Energy	-1009.95518507	Eh
Nuclear Repulsion	1065.43731214	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF22_orca
B	-0.901893	-1.296582	-0.245747
F	-0.620086	-2.558156	0.294443
F	-0.714522	-0.305175	0.759750
F	0.046264	-1.051127	-1.280330
O	-2.252309	-1.184069	-0.720848
H	-2.504391	-1.964078	-1.216189
H	-1.317145	1.634147	-2.528834
H	2.166651	1.991496	0.655433
H	2.907007	-1.455786	0.170990
O	-2.492083	2.497850	0.625608
H	-1.552870	2.669443	0.433934
O	1.591288	-0.125807	2.894888
H	2.096162	0.510226	2.339681
H	-2.475916	1.635254	1.048584
H	0.706028	-0.110445	2.521970
O	2.870212	1.467693	1.061900
H	3.031515	0.736654	0.430383
O	-0.347135	1.712532	-2.680246
H	-0.042636	0.801713	-2.632897
O	3.012466	-0.794437	-0.543894
H	2.156507	-0.812596	-0.982420
O	0.260525	2.298405	-0.080323
H	0.144881	2.227408	-1.055310
H	0.108399	1.393730	0.220131
O	-2.936843	1.299485	-1.929731
H	-2.795165	0.398970	-1.589053
H	-2.951336	1.840145	-1.121242
O	2.302741	-2.444860	1.563402
H	2.110486	-1.689767	2.158384
H	1.437964	-2.712858	1.237616

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	1.435968
B1	F3	1.424437
B1	F2	1.400996
B1	F4	1.424644
O5	H6	0.957769
H7	O18	0.984880
H8	O16	0.966738
H9	O20	0.979573
O10	H14	0.960855
O10	H11	0.973809
O12	H15	0.960723
O12	H13	0.983713
O16	H17	0.979413
O18	H19	0.961537
O20	H21	0.961925
O22	H24	0.965325
O22	H23	0.984385
O25	H27	0.972717
O25	H26	0.973171
O28	H30	0.962184
O28	H29	0.980373

Total SCF energy

	Value	Units
Total Energy	-1010.04877823	Eh
Nuclear Repulsion	1065.36618910	Eh
Electronic Energy	-2075.41496734	Eh
One Electron Energy	-3539.17823646	Eh
Two Electron Energy	1463.76326912	Eh
Potential Energy	-2014.06046500	Eh
Kinetic Energy	1004.01168677	Eh
Virial Ratio	2.00601297

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.86799	-6.13409	-1.26610
y	11.63946	-12.52378	-0.88432
z	0.69240	-1.17343	-0.48103
μ [Debye]			4.11145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04877823	Eh
Dispersion correction	-0.01290544	Eh
Final Single Point Energy	-1009.95518892	Eh
Nuclear Repulsion	1065.3661891	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF22_orca
B	-0.901893	-1.296582	-0.245747
F	-0.620086	-2.558156	0.294443
F	-0.714522	-0.305175	0.759750
F	0.046264	-1.051127	-1.280330
O	-2.252309	-1.184069	-0.720848
H	-2.504391	-1.964078	-1.216189
H	-1.317145	1.634147	-2.528834
H	2.166651	1.991496	0.655433
H	2.907007	-1.455786	0.170990
O	-2.492083	2.497850	0.625608
H	-1.552870	2.669443	0.433934
O	1.591288	-0.125807	2.894888
H	2.096162	0.510226	2.339681
H	-2.475916	1.635254	1.048584
H	0.706028	-0.110445	2.521970
O	2.870212	1.467693	1.061900
H	3.031515	0.736654	0.430383
O	-0.347135	1.712532	-2.680246
H	-0.042636	0.801713	-2.632897
O	3.012466	-0.794437	-0.543894
H	2.156507	-0.812596	-0.982420
O	0.260525	2.298405	-0.080323
H	0.144881	2.227408	-1.055310
H	0.108399	1.393730	0.220131
O	-2.936843	1.299485	-1.929731
H	-2.795165	0.398970	-1.589053
H	-2.951336	1.840145	-1.121242
O	2.302741	-2.444860	1.563402
H	2.110486	-1.689767	2.158384
H	1.437964	-2.712858	1.237616

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	1.435968
B1	F3	1.424437
B1	F2	1.400996
B1	F4	1.424644
O5	H6	0.957769
H7	O18	0.984880
H8	O16	0.966738
H9	O20	0.979573
O10	H14	0.960855
O10	H11	0.973809
O12	H15	0.960723
O12	H13	0.983713
O16	H17	0.979413
O18	H19	0.961537
O20	H21	0.961925
O22	H24	0.965325
O22	H23	0.984385
O25	H27	0.972717
O25	H26	0.973171
O28	H30	0.962184
O28	H29	0.980373

Total SCF energy

	Value	Units
Total Energy	-1010.04876945	Eh
Nuclear Repulsion	1065.36618910	Eh
Electronic Energy	-2075.41495856	Eh
One Electron Energy	-3539.17796911	Eh
Two Electron Energy	1463.76301055	Eh
Potential Energy	-2014.05993204	Eh
Kinetic Energy	1004.01116259	Eh
Virial Ratio	2.00601349

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.86799	-6.13407	-1.26607
y	11.63946	-12.52373	-0.88427
z	0.69240	-1.17343	-0.48104
μ [Debye]			4.11133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04876945	Eh
Dispersion correction	-0.01290544	Eh
Final Single Point Energy	-1009.95518014	Eh
Nuclear Repulsion	1065.3661891	Eh

Report data

This HTML file

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