/9H2O/9Agua-BF3/acidity/gas CONF26

Title:	/9H2O/9Agua-BF3/acidity/gas CONF26_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497890
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 CONF26_orca
B	0.260578	-1.803781	0.223404
F	1.481229	-2.378738	-0.186166
F	-0.650485	-2.803748	0.545666
F	0.530465	-1.010887	1.373508
O	-0.276094	-0.926665	-0.812903
H	-0.889393	-1.387589	-1.400641
H	-0.994689	0.361123	2.444106
H	2.137439	0.638618	-1.951491
H	-3.105772	-0.726866	-1.337890
O	-0.970980	3.096171	-0.973316
H	-0.230692	2.710731	-1.453963
O	3.593276	-0.575734	-1.110396
H	3.561355	-0.018927	-0.325019
H	-0.615112	3.269987	-0.073548
H	2.994581	-1.301897	-0.894197
O	1.289310	1.084161	-1.806124
H	0.687134	0.351668	-1.566844
O	-1.602579	1.106053	2.459158
H	-2.057338	1.040421	1.597120
O	-3.032675	-1.628046	-1.684050
H	-2.959869	-2.171680	-0.895428
O	-2.344511	0.848363	-0.215329
H	-1.563734	0.272822	-0.312763
H	-2.026714	1.707438	-0.572278
O	0.040082	3.233198	1.585294
H	0.872923	2.748027	1.475732
H	-0.552219	2.587493	2.014819
O	2.130581	1.365895	0.872877
H	1.676191	0.583794	1.210865
H	1.813962	1.424633	-0.048793

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	F4	1.422765
B1	F2	1.410075
B1	F3	1.390619
B1	O5	1.459891
O5	H6	0.966448
H7	O18	0.961602
H8	O16	0.969001
H9	O20	0.968140
O10	H11	0.963126
O10	H14	0.983075
O12	H13	0.963260
O12	H15	0.965655
O16	H17	0.977966
O18	H19	0.976843
O20	H21	0.960606
O22	H24	0.983065
O22	H23	0.974861
O25	H26	0.970061
O25	H27	0.975832
O28	H29	0.965602
O28	H30	0.976306

Total SCF energy

	Value	Units
Total Energy	-1010.04957516	Eh
Nuclear Repulsion	1068.23822167	Eh
Electronic Energy	-2078.28779683	Eh
One Electron Energy	-3544.81545601	Eh
Two Electron Energy	1466.52765918	Eh
Potential Energy	-2014.04750729	Eh
Kinetic Energy	1003.99793213	Eh
Virial Ratio	2.00602755

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.12356	3.30207	0.17852
y	18.73916	-19.47690	-0.73774
z	-4.10448	3.99838	-0.10611
μ [Debye]			1.94807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04957516	Eh
Dispersion correction	-0.01341648	Eh
Final Single Point Energy	-1009.9540331	Eh
Nuclear Repulsion	1068.23822167	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF26_orca
B	0.259863	-1.803072	0.223891
F	1.480169	-2.379714	-0.184367
F	-0.651934	-2.801919	0.547666
F	0.530004	-1.008779	1.372974
O	-0.275483	-0.927446	-0.813952
H	-0.887954	-1.389645	-1.401287
H	-0.993050	0.361013	2.442203
H	2.136815	0.636343	-1.958053
H	-3.110798	-0.727536	-1.334789
O	-0.970554	3.097129	-0.972605
H	-0.230674	2.710919	-1.453268
O	3.588223	-0.572398	-1.110950
H	3.562818	-0.020194	-0.321940
H	-0.614713	3.269444	-0.072415
H	2.995632	-1.302779	-0.891983
O	1.291079	1.084466	-1.807571
H	0.687224	0.353676	-1.565624
O	-1.602945	1.104358	2.458480
H	-2.056529	1.039323	1.595761
O	-3.028738	-1.626828	-1.684105
H	-2.958959	-2.173964	-0.898270
O	-2.343424	0.847733	-0.218535
H	-1.559841	0.275078	-0.310670
H	-2.025457	1.709037	-0.570269
O	0.041311	3.232160	1.586123
H	0.873041	2.745487	1.473850
H	-0.551381	2.586340	2.015106
O	2.136687	1.361452	0.868739
H	1.672486	0.587993	1.213902
H	1.803323	1.428370	-0.046532

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	F4	1.422768
B1	F2	1.410084
B1	F3	1.390647
B1	O5	1.459601
O5	H6	0.966287
H7	O18	0.961665
H8	O16	0.968880
H9	O20	0.968236
O10	H11	0.963129
O10	H14	0.983187
O12	H13	0.963385
O12	H15	0.965695
O16	H17	0.978383
O18	H19	0.976858
O20	H21	0.960085
O22	H24	0.983191
O22	H23	0.974897
O25	H26	0.970170
O25	H27	0.975907
O28	H29	0.965846
O28	H30	0.976386

Total SCF energy

	Value	Units
Total Energy	-1010.04963852	Eh
Nuclear Repulsion	1068.44048630	Eh
Electronic Energy	-2078.49012482	Eh
One Electron Energy	-3545.23658154	Eh
Two Electron Energy	1466.74645672	Eh
Potential Energy	-2014.04633866	Eh
Kinetic Energy	1003.99670015	Eh
Virial Ratio	2.00602884

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.13051	3.29321	0.16271
y	18.73398	-19.46676	-0.73278
z	-4.09806	4.00550	-0.09256
μ [Debye]			1.92238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04963852	Eh
Dispersion correction	-0.01342229	Eh
Final Single Point Energy	-1009.95402311	Eh
Nuclear Repulsion	1068.4404863	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF26_orca
B	0.259588	-1.802946	0.224359
F	1.479830	-2.380102	-0.183345
F	-0.652590	-2.801440	0.548247
F	0.529521	-1.008438	1.373388
O	-0.275268	-0.927379	-0.813665
H	-0.887701	-1.389496	-1.401077
H	-0.993038	0.360115	2.441950
H	2.136763	0.638574	-1.955622
H	-3.108807	-0.727666	-1.335132
O	-0.970389	3.097001	-0.972482
H	-0.230548	2.711079	-1.453476
O	3.590278	-0.574190	-1.110459
H	3.561257	-0.019229	-0.323545
H	-0.614178	3.269860	-0.072571
H	2.994596	-1.302369	-0.892787
O	1.289547	1.084877	-1.807976
H	0.687128	0.352960	-1.566090
O	-1.602164	1.104092	2.458396
H	-2.056790	1.038850	1.596262
O	-3.031638	-1.627456	-1.684170
H	-2.958331	-2.174343	-0.898532
O	-2.343158	0.848292	-0.217755
H	-1.560703	0.274416	-0.311791
H	-2.025235	1.708674	-0.571722
O	0.040614	3.232332	1.586148
H	0.873199	2.746951	1.475156
H	-0.551326	2.586128	2.015576
O	2.133641	1.363758	0.870197
H	1.673987	0.586258	1.212024
H	1.808162	1.426881	-0.048035

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	F4	1.422805
B1	F2	1.410079
B1	F3	1.390670
B1	O5	1.459514
O5	H6	0.966271
H7	O18	0.961669
H8	O16	0.968897
H9	O20	0.968197
O10	H11	0.963149
O10	H14	0.983161
O12	H13	0.963357
O12	H15	0.965641
O16	H17	0.978325
O18	H19	0.976840
O20	H21	0.960045
O22	H24	0.983171
O22	H23	0.974891
O25	H26	0.970109
O25	H27	0.975900
O28	H29	0.965730
O28	H30	0.976254

Total SCF energy

	Value	Units
Total Energy	-1010.04962569	Eh
Nuclear Repulsion	1068.38096155	Eh
Electronic Energy	-2078.43058724	Eh
One Electron Energy	-3545.10665500	Eh
Two Electron Energy	1466.67606776	Eh
Potential Energy	-2014.04791096	Eh
Kinetic Energy	1003.99828527	Eh
Virial Ratio	2.00602724

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.11748	3.29189	0.17441
y	18.73125	-19.46632	-0.73507
z	-4.10945	4.01076	-0.09868
μ [Debye]			1.93659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04962569	Eh
Dispersion correction	-0.01342096	Eh
Final Single Point Energy	-1009.95404793	Eh
Nuclear Repulsion	1068.38096155	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF26_orca
B	0.258902	-1.802537	0.225680
F	1.478968	-2.381045	-0.180425
F	-0.654692	-2.799786	0.549714
F	0.528604	-1.007472	1.374522
O	-0.274396	-0.927117	-0.813062
H	-0.886713	-1.388877	-1.400893
H	-0.992388	0.358092	2.440441
H	2.135582	0.640875	-1.955301
H	-3.106280	-0.728296	-1.335430
O	-0.969924	3.097282	-0.972060
H	-0.229756	2.711888	-1.453007
O	3.589737	-0.574531	-1.110592
H	3.559398	-0.018601	-0.324436
H	-0.614338	3.269923	-0.071845
H	2.993860	-1.302509	-0.892923
O	1.287480	1.085602	-1.808014
H	0.686309	0.352285	-1.567905
O	-1.600771	1.102656	2.458431
H	-2.056059	1.039080	1.596541
O	-3.030592	-1.628261	-1.684246
H	-2.959083	-2.175658	-0.898654
O	-2.342860	0.848967	-0.217403
H	-1.561981	0.273630	-0.314776
H	-2.024884	1.708714	-0.573002
O	0.040619	3.232257	1.586831
H	0.873645	2.747542	1.476814
H	-0.551649	2.585485	2.015035
O	2.132282	1.365014	0.870852
H	1.674705	0.585147	1.210044
H	1.812521	1.426292	-0.049483

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	F4	1.422921
B1	F2	1.410019
B1	F3	1.390740
B1	O5	1.459367
O5	H6	0.966281
H7	O18	0.961680
H8	O16	0.968892
H9	O20	0.968162
O10	H11	0.963165
O10	H14	0.983175
O12	H13	0.963338
O12	H15	0.965609
O16	H17	0.978168
O18	H19	0.976823
O20	H21	0.960162
O22	H24	0.983221
O22	H23	0.974816
O25	H26	0.970044
O25	H27	0.975938
O28	H29	0.965723
O28	H30	0.976227

Total SCF energy

	Value	Units
Total Energy	-1010.04963956	Eh
Nuclear Repulsion	1068.44731069	Eh
Electronic Energy	-2078.49695025	Eh
One Electron Energy	-3545.24112314	Eh
Two Electron Energy	1466.74417289	Eh
Potential Energy	-2014.04784379	Eh
Kinetic Energy	1003.99820423	Eh
Virial Ratio	2.00602734

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.10509	3.28426	0.17917
y	18.72460	-19.46403	-0.73942
z	-4.13252	4.02284	-0.10967
μ [Debye]			1.95384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04963956	Eh
Dispersion correction	-0.0134218	Eh
Final Single Point Energy	-1009.95405282	Eh
Nuclear Repulsion	1068.44731069	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF26_orca
B	0.258902	-1.802537	0.225680
F	1.478968	-2.381045	-0.180425
F	-0.654692	-2.799786	0.549714
F	0.528604	-1.007472	1.374522
O	-0.274396	-0.927117	-0.813062
H	-0.886713	-1.388877	-1.400893
H	-0.992388	0.358092	2.440441
H	2.135582	0.640875	-1.955301
H	-3.106280	-0.728296	-1.335430
O	-0.969924	3.097282	-0.972060
H	-0.229756	2.711888	-1.453007
O	3.589737	-0.574531	-1.110592
H	3.559398	-0.018601	-0.324436
H	-0.614338	3.269923	-0.071845
H	2.993860	-1.302509	-0.892923
O	1.287480	1.085602	-1.808014
H	0.686309	0.352285	-1.567905
O	-1.600771	1.102656	2.458431
H	-2.056059	1.039080	1.596541
O	-3.030592	-1.628261	-1.684246
H	-2.959083	-2.175658	-0.898654
O	-2.342860	0.848967	-0.217403
H	-1.561981	0.273630	-0.314776
H	-2.024884	1.708714	-0.573002
O	0.040619	3.232257	1.586831
H	0.873645	2.747542	1.476814
H	-0.551649	2.585485	2.015035
O	2.132282	1.365014	0.870852
H	1.674705	0.585147	1.210044
H	1.812521	1.426292	-0.049483

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	F4	1.422921
B1	F2	1.410019
B1	F3	1.390740
B1	O5	1.459367
O5	H6	0.966281
H7	O18	0.961680
H8	O16	0.968892
H9	O20	0.968162
O10	H11	0.963165
O10	H14	0.983175
O12	H13	0.963338
O12	H15	0.965609
O16	H17	0.978168
O18	H19	0.976823
O20	H21	0.960162
O22	H24	0.983221
O22	H23	0.974816
O25	H26	0.970044
O25	H27	0.975938
O28	H29	0.965723
O28	H30	0.976227

Total SCF energy

	Value	Units
Total Energy	-1010.04964036	Eh
Nuclear Repulsion	1068.44731069	Eh
Electronic Energy	-2078.49695105	Eh
One Electron Energy	-3545.24103566	Eh
Two Electron Energy	1466.74408461	Eh
Potential Energy	-2014.04787586	Eh
Kinetic Energy	1003.99823551	Eh
Virial Ratio	2.00602731

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.10509	3.28424	0.17915
y	18.72460	-19.46406	-0.73945
z	-4.13252	4.02293	-0.10958
μ [Debye]			1.95387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04964036	Eh
Dispersion correction	-0.0134218	Eh
Final Single Point Energy	-1009.95405361	Eh
Nuclear Repulsion	1068.44731069	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