/9H2O/9Agua-BF3/acidity/gas CONF9

Title:	/9H2O/9Agua-BF3/acidity/gas CONF9_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497934
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 CONF9_orca
B	-0.812403	-1.120533	0.377538
F	-0.366963	-1.071284	-0.984555
F	-2.214950	-1.164984	0.354450
F	-0.309995	-2.315341	0.930418
O	-0.380570	0.040617	1.114204
H	0.486358	-0.073149	1.535748
H	2.582665	-0.269021	2.903139
H	-0.258090	2.133291	-1.258760
H	2.759530	-0.065317	-1.331537
O	-1.393354	1.387681	-2.480918
H	-2.227714	1.415363	-1.968249
O	2.918748	1.483662	-0.444390
H	2.907862	1.139693	0.458234
H	-1.081492	0.488142	-2.340684
H	2.045513	1.910356	-0.541793
O	0.234985	2.295129	-0.427939
H	0.065814	1.477929	0.081232
O	2.352774	-0.144237	1.982769
H	2.543016	-1.009249	1.528639
O	2.550847	-0.964985	-1.665634
H	1.588020	-0.983845	-1.700179
O	-2.117669	2.452231	1.394437
H	-1.753632	1.592525	1.647370
H	-1.410272	2.807117	0.838151
O	-3.542053	1.236981	-0.726832
H	-3.193976	1.769226	0.012507
H	-3.339500	0.334440	-0.453461
O	2.656021	-2.388148	0.629588
H	2.728552	-1.971253	-0.262946
H	1.735993	-2.675201	0.677994

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	1.403441
B1	O5	1.441328
B1	F4	1.409133
B1	F2	1.433925
O5	H6	0.970673
H7	O18	0.956819
H8	O16	0.979581
H9	O20	0.982126
O10	H11	0.979670
O10	H14	0.962338
O12	H15	0.976778
O12	H13	0.966004
O16	H17	0.977594
O18	H19	0.995325
O20	H21	0.963631
O22	H23	0.967260
O22	H24	0.967372
O25	H26	0.975225
O25	H27	0.964541
O28	H30	0.964984
O28	H29	0.987765

Total SCF energy

	Value	Units
Total Energy	-1010.05693361	Eh
Nuclear Repulsion	1079.45546382	Eh
Electronic Energy	-2089.51239743	Eh
One Electron Energy	-3568.10388769	Eh
Two Electron Energy	1478.59149026	Eh
Potential Energy	-2014.03754640	Eh
Kinetic Energy	1003.98061279	Eh
Virial Ratio	2.00605223

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.41402	-8.84141	0.57260
y	12.89522	-13.32491	-0.42969
z	-0.71564	2.00850	1.29286
μ [Debye]			3.75636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05693361	Eh
Dispersion correction	-0.01352775	Eh
Final Single Point Energy	-1009.95758602	Eh
Nuclear Repulsion	1079.45546382	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF9_orca
B	-0.811780	-1.120618	0.377515
F	-0.365638	-1.071965	-0.984400
F	-2.214363	-1.164511	0.353643
F	-0.310343	-2.315547	0.931158
O	-0.379852	0.040645	1.114389
H	0.486926	-0.073367	1.536587
H	2.584297	-0.265413	2.902505
H	-0.257757	2.134810	-1.258316
H	2.757775	-0.063817	-1.333260
O	-1.392535	1.387552	-2.480893
H	-2.226848	1.416149	-1.967975
O	2.919251	1.483919	-0.444210
H	2.907862	1.141137	0.458935
H	-1.080941	0.487726	-2.340658
H	2.045746	1.910046	-0.542934
O	0.235824	2.295524	-0.427446
H	0.065373	1.478332	0.081192
O	2.355563	-0.144391	1.980515
H	2.535025	-1.014983	1.532807
O	2.550329	-0.964429	-1.665576
H	1.587513	-0.984142	-1.700744
O	-2.119026	2.451577	1.392135
H	-1.753641	1.593451	1.649121
H	-1.409492	2.808092	0.839973
O	-3.541840	1.236056	-0.727834
H	-3.196035	1.768953	0.012044
H	-3.340381	0.333743	-0.452999
O	2.657522	-2.388969	0.628384
H	2.728190	-1.972485	-0.264432
H	1.737343	-2.675246	0.679314

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	1.403473
B1	O5	1.441554
B1	F4	1.409189
B1	F2	1.433953
O5	H6	0.970852
H7	O18	0.957617
H8	O16	0.979692
H9	O20	0.982125
O10	H11	0.979786
O10	H14	0.962519
O12	H15	0.976904
O12	H13	0.966075
O16	H17	0.977532
O18	H19	0.995279
O20	H21	0.963660
O22	H23	0.967434
O22	H24	0.967173
O25	H26	0.975182
O25	H27	0.964515
O28	H30	0.965027
O28	H29	0.987711

Total SCF energy

	Value	Units
Total Energy	-1010.05691818	Eh
Nuclear Repulsion	1079.42421777	Eh
Electronic Energy	-2089.48113595	Eh
One Electron Energy	-3568.05042721	Eh
Two Electron Energy	1478.56929127	Eh
Potential Energy	-2014.03382195	Eh
Kinetic Energy	1003.97690378	Eh
Virial Ratio	2.00605593

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.39856	-8.83902	0.55954
y	12.89911	-13.32450	-0.42539
z	-0.70568	2.00920	1.30351
μ [Debye]			3.76425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05691818	Eh
Dispersion correction	-0.01352522	Eh
Final Single Point Energy	-1009.95758305	Eh
Nuclear Repulsion	1079.42421777	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF9_orca
B	-0.811837	-1.120718	0.377614
F	-0.365419	-1.072190	-0.984186
F	-2.214395	-1.164971	0.353524
F	-0.310123	-2.315398	0.931617
O	-0.380407	0.040815	1.114418
H	0.486319	-0.072884	1.536711
H	2.586008	-0.267596	2.902422
H	-0.257412	2.134795	-1.258210
H	2.758299	-0.064641	-1.332313
O	-1.392607	1.387817	-2.480624
H	-2.227071	1.415670	-1.967895
O	2.919118	1.484234	-0.444644
H	2.908081	1.140181	0.458053
H	-1.080492	0.488112	-2.340756
H	2.045566	1.910446	-0.542455
O	0.235681	2.295901	-0.427138
H	0.065632	1.478550	0.081374
O	2.352871	-0.145006	1.981741
H	2.540217	-1.011237	1.528942
O	2.550064	-0.964845	-1.665339
H	1.587232	-0.983799	-1.700372
O	-2.119052	2.451924	1.392867
H	-1.754471	1.592992	1.648221
H	-1.410319	2.807882	0.839362
O	-3.542336	1.236197	-0.727672
H	-3.195383	1.769017	0.011733
H	-3.340127	0.333863	-0.453464
O	2.656082	-2.389365	0.629483
H	2.728488	-1.972097	-0.262905
H	1.735860	-2.675814	0.678433

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	1.403463
B1	O5	1.441586
B1	F4	1.409218
B1	F2	1.433926
O5	H6	0.970810
H7	O18	0.957619
H8	O16	0.979682
H9	O20	0.982159
O10	H11	0.979794
O10	H14	0.962522
O12	H15	0.976891
O12	H13	0.966104
O16	H17	0.977529
O18	H19	0.995229
O20	H21	0.963656
O22	H23	0.967414
O22	H24	0.967149
O25	H26	0.975189
O25	H27	0.964513
O28	H30	0.965017
O28	H29	0.987781

Total SCF energy

	Value	Units
Total Energy	-1010.05692536	Eh
Nuclear Repulsion	1079.42159932	Eh
Electronic Energy	-2089.47852468	Eh
One Electron Energy	-3568.04350016	Eh
Two Electron Energy	1478.56497548	Eh
Potential Energy	-2014.03360347	Eh
Kinetic Energy	1003.97667810	Eh
Virial Ratio	2.00605616

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.40769	-8.83751	0.57018
y	12.90054	-13.32628	-0.42575
z	-0.71382	2.01024	1.29642
μ [Debye]			3.75900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05692536	Eh
Dispersion correction	-0.01352592	Eh
Final Single Point Energy	-1009.95759109	Eh
Nuclear Repulsion	1079.42159932	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF9_orca
B	-0.811790	-1.120614	0.377949
F	-0.365150	-1.072152	-0.983742
F	-2.214333	-1.164777	0.353626
F	-0.310262	-2.315373	0.931964
O	-0.380257	0.040935	1.114658
H	0.486473	-0.072888	1.536877
H	2.586903	-0.266677	2.901517
H	-0.257360	2.134769	-1.257675
H	2.758727	-0.065006	-1.331859
O	-1.392420	1.387988	-2.480207
H	-2.227160	1.415075	-1.967971
O	2.918905	1.484347	-0.444970
H	2.908193	1.139744	0.457474
H	-1.079912	0.488487	-2.340526
H	2.045621	1.911273	-0.541797
O	0.235931	2.296235	-0.426872
H	0.066062	1.479058	0.082054
O	2.353757	-0.144768	1.981085
H	2.539849	-1.011846	1.529284
O	2.550127	-0.964749	-1.665788
H	1.587248	-0.983878	-1.699489
O	-2.119463	2.452106	1.393750
H	-1.755488	1.592400	1.647043
H	-1.411708	2.807741	0.838698
O	-3.542615	1.236355	-0.727812
H	-3.194921	1.768918	0.011453
H	-3.339893	0.333930	-0.454255
O	2.655787	-2.389458	0.629065
H	2.727421	-1.972764	-0.263586
H	1.735794	-2.676579	0.678601

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	1.403449
B1	O5	1.441581
B1	F4	1.409224
B1	F2	1.433889
O5	H6	0.970796
H7	O18	0.957295
H8	O16	0.979613
H9	O20	0.982120
O10	H11	0.979750
O10	H14	0.962431
O12	H15	0.976866
O12	H13	0.966060
O16	H17	0.977568
O18	H19	0.995278
O20	H21	0.963658
O22	H23	0.967331
O22	H24	0.967200
O25	H26	0.975206
O25	H27	0.964521
O28	H30	0.965028
O28	H29	0.987720

Total SCF energy

	Value	Units
Total Energy	-1010.05692651	Eh
Nuclear Repulsion	1079.40668527	Eh
Electronic Energy	-2089.46361178	Eh
One Electron Energy	-3568.00847808	Eh
Two Electron Energy	1478.54486630	Eh
Potential Energy	-2014.03518716	Eh
Kinetic Energy	1003.97826065	Eh
Virial Ratio	2.00605458

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.40644	-8.83755	0.56889
y	12.89727	-13.32638	-0.42911
z	-0.71678	2.01268	1.29589
μ [Debye]			3.75904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05692651	Eh
Dispersion correction	-0.01352601	Eh
Final Single Point Energy	-1009.95760035	Eh
Nuclear Repulsion	1079.40668527	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF9_orca
B	-0.811752	-1.120574	0.378145
F	-0.365037	-1.072084	-0.983507
F	-2.214291	-1.164735	0.353747
F	-0.310257	-2.315336	0.932190
O	-0.380298	0.041005	1.114860
H	0.486425	-0.072814	1.537081
H	2.587862	-0.266731	2.900938
H	-0.257037	2.135057	-1.257382
H	2.758448	-0.064748	-1.332298
O	-1.391918	1.387879	-2.480138
H	-2.226582	1.415495	-1.967826
O	2.918990	1.484491	-0.444980
H	2.907962	1.139975	0.457479
H	-1.079705	0.488355	-2.340110
H	2.045541	1.910994	-0.542273
O	0.235977	2.296542	-0.426434
H	0.066164	1.479254	0.082341
O	2.353931	-0.144930	1.980775
H	2.540196	-1.011894	1.528787
O	2.550174	-0.964880	-1.665342
H	1.587322	-0.984069	-1.699832
O	-2.120509	2.451628	1.392491
H	-1.755616	1.593001	1.648085
H	-1.411559	2.808106	0.839489
O	-3.542378	1.235939	-0.728597
H	-3.195855	1.768749	0.011035
H	-3.340230	0.333606	-0.454317
O	2.655387	-2.389973	0.629126
H	2.727535	-1.973026	-0.263345
H	1.735179	-2.676445	0.678366

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	1.403446
B1	O5	1.441585
B1	F4	1.409227
B1	F2	1.433876
O5	H6	0.970790
H7	O18	0.957214
H8	O16	0.979599
H9	O20	0.982107
O10	H11	0.979740
O10	H14	0.962408
O12	H15	0.976875
O12	H13	0.966046
O16	H17	0.977573
O18	H19	0.995296
O20	H21	0.963661
O22	H23	0.967324
O22	H24	0.967211
O25	H26	0.975203
O25	H27	0.964520
O28	H30	0.965025
O28	H29	0.987702

Total SCF energy

	Value	Units
Total Energy	-1010.05693128	Eh
Nuclear Repulsion	1079.42188353	Eh
Electronic Energy	-2089.47881481	Eh
One Electron Energy	-3568.04406425	Eh
Two Electron Energy	1478.56524944	Eh
Potential Energy	-2014.03594345	Eh
Kinetic Energy	1003.97901217	Eh
Virial Ratio	2.00605383

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.40659	-8.83746	0.56914
y	12.89901	-13.32502	-0.42600
z	-0.71687	2.01506	1.29819
μ [Debye]			3.76211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05693128	Eh
Dispersion correction	-0.01352564	Eh
Final Single Point Energy	-1009.95760111	Eh
Nuclear Repulsion	1079.42188353	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF9_orca
B	-0.811752	-1.120574	0.378145
F	-0.365037	-1.072084	-0.983507
F	-2.214291	-1.164735	0.353747
F	-0.310257	-2.315336	0.932190
O	-0.380298	0.041005	1.114860
H	0.486425	-0.072814	1.537081
H	2.587862	-0.266731	2.900938
H	-0.257037	2.135057	-1.257382
H	2.758448	-0.064748	-1.332298
O	-1.391918	1.387879	-2.480138
H	-2.226582	1.415495	-1.967826
O	2.918990	1.484491	-0.444980
H	2.907962	1.139975	0.457479
H	-1.079705	0.488355	-2.340110
H	2.045541	1.910994	-0.542273
O	0.235977	2.296542	-0.426434
H	0.066164	1.479254	0.082341
O	2.353931	-0.144930	1.980775
H	2.540196	-1.011894	1.528787
O	2.550174	-0.964880	-1.665342
H	1.587322	-0.984069	-1.699832
O	-2.120509	2.451628	1.392491
H	-1.755616	1.593001	1.648085
H	-1.411559	2.808106	0.839489
O	-3.542378	1.235939	-0.728597
H	-3.195855	1.768749	0.011035
H	-3.340230	0.333606	-0.454317
O	2.655387	-2.389973	0.629126
H	2.727535	-1.973026	-0.263345
H	1.735179	-2.676445	0.678366

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	1.403446
B1	O5	1.441585
B1	F4	1.409227
B1	F2	1.433876
O5	H6	0.970790
H7	O18	0.957214
H8	O16	0.979599
H9	O20	0.982107
O10	H11	0.979740
O10	H14	0.962408
O12	H15	0.976875
O12	H13	0.966046
O16	H17	0.977573
O18	H19	0.995296
O20	H21	0.963661
O22	H23	0.967324
O22	H24	0.967211
O25	H26	0.975203
O25	H27	0.964520
O28	H30	0.965025
O28	H29	0.987702

Total SCF energy

	Value	Units
Total Energy	-1010.05690870	Eh
Nuclear Repulsion	1079.42188353	Eh
Electronic Energy	-2089.47879223	Eh
One Electron Energy	-3568.04366801	Eh
Two Electron Energy	1478.56487578	Eh
Potential Energy	-2014.03536147	Eh
Kinetic Energy	1003.97845276	Eh
Virial Ratio	2.00605437

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.40659	-8.83765	0.56894
y	12.89901	-13.32508	-0.42607
z	-0.71687	2.01509	1.29822
μ [Debye]			3.76203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.0569087	Eh
Dispersion correction	-0.01352564	Eh
Final Single Point Energy	-1009.95757854	Eh
Nuclear Repulsion	1079.42188353	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