/9H2O/9Agua-BF3/acidity/gas CONF15

Title:	/9H2O/9Agua-BF3/acidity/gas CONF15_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497868
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF15_orca
B	-0.677052	-1.382786	-0.068553
F	-2.035009	-1.690443	0.068239
F	-0.172638	-0.965772	1.184040
F	0.015611	-2.538638	-0.479222
O	-0.464865	-0.292206	-1.019565
H	-0.512158	-0.613461	-1.922120
H	3.988486	0.621881	-2.501877
H	-2.875775	1.010540	1.856476
H	3.004190	-1.086685	0.401249
O	-1.318311	1.370847	2.709979
H	-0.938612	2.072806	2.138600
O	2.967437	-2.048714	-1.140433
H	2.976403	-1.308576	-1.775665
H	-0.855324	0.574005	2.434544
H	2.049460	-2.336184	-1.088809
O	-3.577036	0.764052	1.217526
H	-3.320612	-0.115261	0.922385
O	3.081411	0.340726	-2.631338
H	2.569214	0.843899	-1.956197
O	2.826123	-0.455153	1.128317
H	1.983618	-0.751593	1.486531
O	-2.275195	2.076290	-0.869919
H	-1.724060	1.305995	-1.062017
H	-2.886734	1.731268	-0.189383
O	-0.350963	3.149727	0.829838
H	-1.054046	2.932369	0.184136
H	0.446100	2.757625	0.449318
O	1.688327	1.397088	-0.562739
H	2.156450	0.881725	0.130606
H	0.886552	0.861682	-0.726904

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	1.413267
B1	F2	1.399075
B1	O5	1.462468
B1	F4	1.408696
O5	H6	0.959191
H7	O18	0.958433
H8	O16	0.980194
H9	O20	0.979371
O10	H11	0.981525
O10	H14	0.961862
O12	H13	0.975400
O12	H15	0.963320
O16	H17	0.962316
O18	H19	0.985568
O20	H21	0.962293
O22	H23	0.966440
O22	H24	0.977829
O25	H26	0.979031
O25	H27	0.966359
O28	H29	0.982581
O28	H30	0.977984

Total SCF energy

	Value	Units
Total Energy	-1010.05076919	Eh
Nuclear Repulsion	1060.20678770	Eh
Electronic Energy	-2070.25755688	Eh
One Electron Energy	-3529.06385368	Eh
Two Electron Energy	1458.80629680	Eh
Potential Energy	-2014.06732267	Eh
Kinetic Energy	1004.01655348	Eh
Virial Ratio	2.00601008

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.20812	-7.03691	1.17121
y	14.93719	-15.75690	-0.81971
z	-2.21347	1.08284	-1.13063
μ [Debye]			4.63276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05076919	Eh
Dispersion correction	-0.01306267	Eh
Final Single Point Energy	-1009.95601506	Eh
Nuclear Repulsion	1060.2067877	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF15_orca
B	-0.676831	-1.382800	-0.068430
F	-2.034825	-1.690261	0.068561
F	-0.172153	-0.966018	1.184153
F	0.015482	-2.538699	-0.479639
O	-0.464742	-0.292284	-1.019527
H	-0.512097	-0.613590	-1.922224
H	3.988129	0.621178	-2.503460
H	-2.876256	1.009635	1.856915
H	3.004016	-1.087388	0.401187
O	-1.319112	1.371130	2.709987
H	-0.937541	2.072669	2.139306
O	2.967689	-2.048715	-1.140791
H	2.975997	-1.309044	-1.776618
H	-0.856637	0.573767	2.435177
H	2.049645	-2.335839	-1.087573
O	-3.576916	0.764527	1.216748
H	-3.321637	-0.115348	0.922070
O	3.080643	0.340623	-2.631347
H	2.569798	0.844506	-1.955722
O	2.826962	-0.455168	1.127941
H	1.984266	-0.750532	1.486922
O	-2.275057	2.076278	-0.870436
H	-1.723114	1.306315	-1.061518
H	-2.887055	1.731127	-0.190324
O	-0.351378	3.149922	0.830100
H	-1.053786	2.932516	0.183591
H	0.446164	2.757800	0.450489
O	1.688354	1.397059	-0.562814
H	2.156592	0.881903	0.130710
H	0.886390	0.861785	-0.726392

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	1.413284
B1	F2	1.399088
B1	O5	1.462461
B1	F4	1.408720
O5	H6	0.959345
H7	O18	0.958435
H8	O16	0.980212
H9	O20	0.979399
O10	H11	0.981545
O10	H14	0.961869
O12	H13	0.975427
O12	H15	0.963368
O16	H17	0.962384
O18	H19	0.985561
O20	H21	0.962416
O22	H23	0.966435
O22	H24	0.977867
O25	H26	0.979090
O25	H27	0.966404
O28	H29	0.982654
O28	H30	0.977968

Total SCF energy

	Value	Units
Total Energy	-1010.05073752	Eh
Nuclear Repulsion	1060.17953623	Eh
Electronic Energy	-2070.23027376	Eh
One Electron Energy	-3529.01281767	Eh
Two Electron Energy	1458.78254391	Eh
Potential Energy	-2014.06571476	Eh
Kinetic Energy	1004.01497724	Eh
Virial Ratio	2.00601162

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.20693	-7.03580	1.17113
y	14.93633	-15.75683	-0.82050
z	-2.21065	1.08420	-1.12645
μ [Debye]			4.62694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05073752	Eh
Dispersion correction	-0.01306138	Eh
Final Single Point Energy	-1009.95599152	Eh
Nuclear Repulsion	1060.17953623	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF15_orca
B	-0.676807	-1.382698	-0.068295
F	-2.034794	-1.690217	0.068674
F	-0.172227	-0.965805	1.184299
F	0.015577	-2.538615	-0.479374
O	-0.464684	-0.292241	-1.019447
H	-0.511907	-0.613610	-1.922129
H	3.987943	0.621344	-2.503038
H	-2.876220	1.010546	1.856127
H	3.004576	-1.086760	0.401004
O	-1.319032	1.370736	2.710367
H	-0.938927	2.072762	2.139269
O	2.967457	-2.048712	-1.140520
H	2.976127	-1.308962	-1.776272
H	-0.856342	0.573812	2.434673
H	2.049428	-2.336006	-1.088054
O	-3.577378	0.764122	1.216987
H	-3.320892	-0.115223	0.921797
O	3.080640	0.340534	-2.631588
H	2.569081	0.844022	-1.956166
O	2.826939	-0.455183	1.128203
H	1.984236	-0.751149	1.486651
O	-2.274857	2.076329	-0.870270
H	-1.723356	1.306172	-1.061846
H	-2.886731	1.731234	-0.190001
O	-0.351100	3.149698	0.830411
H	-1.053974	2.932557	0.184293
H	0.446179	2.757745	0.450104
O	1.688503	1.397127	-0.562738
H	2.156886	0.881731	0.130504
H	0.886645	0.861766	-0.726584

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	1.413291
B1	F2	1.399092
B1	O5	1.462458
B1	F4	1.408732
O5	H6	0.959345
H7	O18	0.958425
H8	O16	0.980228
H9	O20	0.979420
O10	H11	0.981567
O10	H14	0.961861
O12	H13	0.975441
O12	H15	0.963363
O16	H17	0.962377
O18	H19	0.985590
O20	H21	0.962408
O22	H23	0.966435
O22	H24	0.977878
O25	H26	0.979107
O25	H27	0.966392
O28	H29	0.982650
O28	H30	0.977974

Total SCF energy

	Value	Units
Total Energy	-1010.05077941	Eh
Nuclear Repulsion	1060.17828867	Eh
Electronic Energy	-2070.22906808	Eh
One Electron Energy	-3529.00720855	Eh
Two Electron Energy	1458.77814046	Eh
Potential Energy	-2014.06579169	Eh
Kinetic Energy	1004.01501228	Eh
Virial Ratio	2.00601163

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.20665	-7.03534	1.17131
y	14.93681	-15.75598	-0.81917
z	-2.21514	1.08435	-1.13079
μ [Debye]			4.63256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05077941	Eh
Dispersion correction	-0.01306196	Eh
Final Single Point Energy	-1009.95603	Eh
Nuclear Repulsion	1060.17828867	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF15_orca
B	-0.676688	-1.382688	-0.068151
F	-2.034659	-1.690304	0.068799
F	-0.172221	-0.965737	1.184450
F	0.015831	-2.538585	-0.479072
O	-0.464529	-0.292162	-1.019219
H	-0.511559	-0.613501	-1.921859
H	3.987513	0.621189	-2.503858
H	-2.876786	1.010256	1.856078
H	3.004842	-1.086862	0.400863
O	-1.319839	1.370645	2.710238
H	-0.939158	2.072432	2.139260
O	2.967252	-2.048844	-1.140641
H	2.975659	-1.308631	-1.775851
H	-0.856612	0.573663	2.435614
H	2.049269	-2.336224	-1.088118
O	-3.577393	0.764502	1.216095
H	-3.321687	-0.115286	0.921629
O	3.080138	0.340428	-2.631986
H	2.568831	0.843848	-1.956293
O	2.827385	-0.454977	1.127833
H	1.985075	-0.751049	1.486957
O	-2.274341	2.076392	-0.870546
H	-1.723076	1.306012	-1.061945
H	-2.886391	1.731591	-0.190298
O	-0.351041	3.149726	0.830754
H	-1.053918	2.932402	0.184737
H	0.446236	2.757808	0.450479
O	1.688743	1.397286	-0.562697
H	2.157164	0.881877	0.130455
H	0.886951	0.861850	-0.726665

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	1.413274
B1	F2	1.399095
B1	O5	1.462460
B1	F4	1.408736
O5	H6	0.959286
H7	O18	0.958422
H8	O16	0.980216
H9	O20	0.979416
O10	H11	0.981549
O10	H14	0.961862
O12	H13	0.975437
O12	H15	0.963348
O16	H17	0.962353
O18	H19	0.985610
O20	H21	0.962349
O22	H23	0.966443
O22	H24	0.977870
O25	H26	0.979083
O25	H27	0.966364
O28	H29	0.982611
O28	H30	0.977981

Total SCF energy

	Value	Units
Total Energy	-1010.05075844	Eh
Nuclear Repulsion	1060.17865752	Eh
Electronic Energy	-2070.22941597	Eh
One Electron Energy	-3529.01029075	Eh
Two Electron Energy	1458.78087478	Eh
Potential Energy	-2014.06622702	Eh
Kinetic Energy	1004.01546858	Eh
Virial Ratio	2.00601115

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.20546	-7.03434	1.17111
y	14.93574	-15.75610	-0.82036
z	-2.21436	1.08685	-1.12751
μ [Debye]			4.62844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05075844	Eh
Dispersion correction	-0.01306152	Eh
Final Single Point Energy	-1009.95601562	Eh
Nuclear Repulsion	1060.17865752	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF15_orca
B	-0.676401	-1.382566	-0.067789
F	-2.034401	-1.689988	0.069357
F	-0.171656	-0.965705	1.184709
F	0.015863	-2.538599	-0.478831
O	-0.464174	-0.292090	-1.018901
H	-0.511186	-0.613456	-1.921506
H	3.986787	0.620592	-2.505417
H	-2.877252	1.010341	1.855460
H	3.005206	-1.086849	0.400690
O	-1.320676	1.370334	2.710541
H	-0.939596	2.072078	2.139803
O	2.967073	-2.048771	-1.140608
H	2.975207	-1.309038	-1.776376
H	-0.857923	0.573168	2.435652
H	2.049110	-2.336116	-1.087518
O	-3.577975	0.764504	1.215651
H	-3.321836	-0.114926	0.920526
O	3.079199	0.339999	-2.632406
H	2.568678	0.843969	-1.956528
O	2.828219	-0.454910	1.127727
H	1.985689	-0.750335	1.486807
O	-2.273961	2.076497	-0.870641
H	-1.722194	1.306407	-1.061822
H	-2.886333	1.731231	-0.190940
O	-0.351340	3.149474	0.831448
H	-1.053569	2.932372	0.184684
H	0.446335	2.757950	0.451631
O	1.689211	1.397307	-0.562742
H	2.157750	0.882085	0.130454
H	0.887139	0.862101	-0.726073

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	1.413256
B1	F2	1.399100
B1	O5	1.462461
B1	F4	1.408757
O5	H6	0.959261
H7	O18	0.958423
H8	O16	0.980206
H9	O20	0.979415
O10	H11	0.981534
O10	H14	0.961862
O12	H13	0.975434
O12	H15	0.963349
O16	H17	0.962342
O18	H19	0.985611
O20	H21	0.962326
O22	H23	0.966455
O22	H24	0.977856
O25	H26	0.979062
O25	H27	0.966353
O28	H29	0.982600
O28	H30	0.977979

Total SCF energy

	Value	Units
Total Energy	-1010.05075798	Eh
Nuclear Repulsion	1060.17403677	Eh
Electronic Energy	-2070.22479475	Eh
One Electron Energy	-3528.99962629	Eh
Two Electron Energy	1458.77483154	Eh
Potential Energy	-2014.06639987	Eh
Kinetic Energy	1004.01564189	Eh
Virial Ratio	2.00601098

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.20377	-7.03201	1.17176
y	14.93565	-15.75467	-0.81902
z	-2.21860	1.08928	-1.12932
μ [Debye]			4.63081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05075798	Eh
Dispersion correction	-0.01306149	Eh
Final Single Point Energy	-1009.95601688	Eh
Nuclear Repulsion	1060.17403677	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF15_orca
B	-0.676401	-1.382566	-0.067789
F	-2.034401	-1.689988	0.069357
F	-0.171656	-0.965705	1.184709
F	0.015863	-2.538599	-0.478831
O	-0.464174	-0.292090	-1.018901
H	-0.511186	-0.613456	-1.921506
H	3.986787	0.620592	-2.505417
H	-2.877252	1.010341	1.855460
H	3.005206	-1.086849	0.400690
O	-1.320676	1.370334	2.710541
H	-0.939596	2.072078	2.139803
O	2.967073	-2.048771	-1.140608
H	2.975207	-1.309038	-1.776376
H	-0.857923	0.573168	2.435652
H	2.049110	-2.336116	-1.087518
O	-3.577975	0.764504	1.215651
H	-3.321836	-0.114926	0.920526
O	3.079199	0.339999	-2.632406
H	2.568678	0.843969	-1.956528
O	2.828219	-0.454910	1.127727
H	1.985689	-0.750335	1.486807
O	-2.273961	2.076497	-0.870641
H	-1.722194	1.306407	-1.061822
H	-2.886333	1.731231	-0.190940
O	-0.351340	3.149474	0.831448
H	-1.053569	2.932372	0.184684
H	0.446335	2.757950	0.451631
O	1.689211	1.397307	-0.562742
H	2.157750	0.882085	0.130454
H	0.887139	0.862101	-0.726073

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	1.413256
B1	F2	1.399100
B1	O5	1.462461
B1	F4	1.408757
O5	H6	0.959261
H7	O18	0.958423
H8	O16	0.980206
H9	O20	0.979415
O10	H11	0.981534
O10	H14	0.961862
O12	H13	0.975434
O12	H15	0.963349
O16	H17	0.962342
O18	H19	0.985611
O20	H21	0.962326
O22	H23	0.966455
O22	H24	0.977856
O25	H26	0.979062
O25	H27	0.966353
O28	H29	0.982600
O28	H30	0.977979

Total SCF energy

	Value	Units
Total Energy	-1010.05075917	Eh
Nuclear Repulsion	1060.17403677	Eh
Electronic Energy	-2070.22479594	Eh
One Electron Energy	-3528.99967775	Eh
Two Electron Energy	1458.77488181	Eh
Potential Energy	-2014.06646085	Eh
Kinetic Energy	1004.01570169	Eh
Virial Ratio	2.00601092

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.20377	-7.03203	1.17174
y	14.93565	-15.75474	-0.81909
z	-2.21860	1.08938	-1.12922
μ [Debye]			4.63070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05075917	Eh
Dispersion correction	-0.01306149	Eh
Final Single Point Energy	-1009.95601807	Eh
Nuclear Repulsion	1060.17403677	Eh

Report data

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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

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