/9H2O/9Agua-BF3/acidity/gas CONF5

Title:	/9H2O/9Agua-BF3/acidity/gas CONF5_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497918
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 CONF5_orca
B	-0.354919	-0.781371	1.301988
F	-1.480496	-0.482797	2.086904
F	0.227690	0.429985	0.847555
F	0.582684	-1.450255	2.103000
O	-0.714117	-1.557810	0.123287
H	-1.257127	-2.309726	0.368393
H	2.544588	-1.836828	1.256773
H	-2.866973	1.959490	0.429464
H	2.329093	0.808193	-1.318712
O	-1.384217	2.996114	0.168430
H	-1.228089	2.851541	-0.789856
O	3.538765	0.801550	0.076646
H	3.552812	-0.166220	0.258396
H	-0.764232	2.397055	0.594303
H	2.963699	1.150360	0.762645
O	-3.489530	1.208375	0.512961
H	-3.060314	0.633709	1.154983
O	3.231964	-1.865355	0.582372
H	2.738739	-2.114861	-0.228695
O	1.491254	0.620551	-1.789111
H	0.869583	0.531247	-1.056979
O	-2.453388	-0.024062	-1.779258
H	-1.820534	-0.581516	-1.307017
H	-2.968398	0.384293	-1.055270
O	-0.972934	2.221404	-2.444953
H	-1.521682	1.413876	-2.352354
H	-0.066745	1.895317	-2.502281
O	1.555077	-2.240449	-1.570381
H	1.623887	-1.337281	-1.922103
H	0.742068	-2.193113	-1.043829

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	1.456440
B1	F2	1.404337
B1	F4	1.402899
B1	F3	1.418917
O5	H6	0.959330
H7	O18	0.963388
H8	O16	0.979144
H9	O20	0.979009
O10	H14	0.961572
O10	H11	0.981626
O12	H13	0.984789
O12	H15	0.960710
O16	H17	0.962632
O18	H19	0.981506
O20	H21	0.964607
O22	H23	0.966577
O22	H24	0.977828
O25	H27	0.964779
O25	H26	0.980714
O28	H29	0.971677
O28	H30	0.969784

Total SCF energy

	Value	Units
Total Energy	-1010.05061943	Eh
Nuclear Repulsion	1065.84326951	Eh
Electronic Energy	-2075.89388894	Eh
One Electron Energy	-3540.12178856	Eh
Two Electron Energy	1464.22789962	Eh
Potential Energy	-2014.05581382	Eh
Kinetic Energy	1004.00519439	Eh
Virial Ratio	2.00602131

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	2.70353	-2.53036	0.17316
y	5.22646	-6.11173	-0.88527
z	-14.11983	14.97552	0.85570
μ [Debye]			3.16034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05061943	Eh
Dispersion correction	-0.01309921	Eh
Final Single Point Energy	-1009.95657558	Eh
Nuclear Repulsion	1065.84326951	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF5_orca
B	-0.355921	-0.782493	1.302323
F	-1.480704	-0.483768	2.087454
F	0.226064	0.428943	0.847231
F	0.582761	-1.450550	2.103177
O	-0.715827	-1.559744	0.124796
H	-1.257894	-2.311412	0.371321
H	2.545768	-1.833765	1.257398
H	-2.865617	1.959210	0.429381
H	2.330089	0.806869	-1.320016
O	-1.384152	2.996546	0.167489
H	-1.230102	2.850923	-0.790990
O	3.540777	0.802125	0.077023
H	3.552801	-0.165332	0.259278
H	-0.764348	2.397437	0.592892
H	2.964925	1.151132	0.761084
O	-3.489364	1.209402	0.513193
H	-3.060902	0.633444	1.154418
O	3.230535	-1.863969	0.580851
H	2.734317	-2.117798	-0.226862
O	1.491432	0.626007	-1.790872
H	0.870818	0.530221	-1.058645
O	-2.450960	-0.022185	-1.778670
H	-1.819921	-0.582673	-1.307834
H	-2.968639	0.380329	-1.053460
O	-0.970670	2.222133	-2.442896
H	-1.519970	1.414631	-2.352890
H	-0.065016	1.894937	-2.499939
O	1.554839	-2.238952	-1.572034
H	1.621594	-1.334898	-1.921234
H	0.741491	-2.195317	-1.045664

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	1.456098
B1	F2	1.403853
B1	F4	1.403136
B1	F3	1.418941
O5	H6	0.958966
H7	O18	0.963086
H8	O16	0.978926
H9	O20	0.978653
O10	H14	0.961278
O10	H11	0.981641
O12	H13	0.984548
O12	H15	0.959870
O16	H17	0.962537
O18	H19	0.981357
O20	H21	0.964621
O22	H23	0.966459
O22	H24	0.977721
O25	H27	0.964635
O25	H26	0.980760
O28	H29	0.971448
O28	H30	0.969796

Total SCF energy

	Value	Units
Total Energy	-1010.05058265	Eh
Nuclear Repulsion	1065.82731204	Eh
Electronic Energy	-2075.87789469	Eh
One Electron Energy	-3540.08674646	Eh
Two Electron Energy	1464.20885177	Eh
Potential Energy	-2014.06412372	Eh
Kinetic Energy	1004.01354106	Eh
Virial Ratio	2.00601291

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	2.70425	-2.53567	0.16858
y	5.21628	-6.12196	-0.90567
z	-14.11978	14.97430	0.85452
μ [Debye]			3.19385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05058265	Eh
Dispersion correction	-0.01309736	Eh
Final Single Point Energy	-1009.95657482	Eh
Nuclear Repulsion	1065.82731204	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF5_orca
B	-0.356530	-0.783811	1.302494
F	-1.480454	-0.484822	2.088233
F	0.225143	0.427326	0.846259
F	0.583308	-1.451324	2.102820
O	-0.717430	-1.561933	0.126094
H	-1.258846	-2.313431	0.374123
H	2.543378	-1.831830	1.257228
H	-2.865617	1.958387	0.428635
H	2.330216	0.811338	-1.320604
O	-1.385409	2.996129	0.166045
H	-1.229367	2.850723	-0.792243
O	3.542460	0.801859	0.076627
H	3.553172	-0.165543	0.258873
H	-0.764768	2.398811	0.592508
H	2.966423	1.151375	0.759965
O	-3.489036	1.208447	0.513546
H	-3.060606	0.633494	1.155583
O	3.228995	-1.863612	0.581752
H	2.733428	-2.115389	-0.226953
O	1.493040	0.623705	-1.790988
H	0.871348	0.533522	-1.059036
O	-2.450225	-0.023460	-1.778973
H	-1.818843	-0.582559	-1.307092
H	-2.966419	0.381941	-1.054384
O	-0.970586	2.222767	-2.442611
H	-1.518570	1.414423	-2.351825
H	-0.064366	1.896773	-2.497779
O	1.553868	-2.239611	-1.571825
H	1.621126	-1.336003	-1.921770
H	0.739367	-2.196249	-1.047400

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	1.455898
B1	F2	1.403562
B1	F4	1.403350
B1	F3	1.418924
O5	H6	0.958853
H7	O18	0.962989
H8	O16	0.978913
H9	O20	0.978433
O10	H14	0.961174
O10	H11	0.981737
O12	H13	0.984477
O12	H15	0.959651
O16	H17	0.962463
O18	H19	0.981317
O20	H21	0.964566
O22	H23	0.966388
O22	H24	0.977668
O25	H27	0.964650
O25	H26	0.980790
O28	H29	0.971335
O28	H30	0.969698

Total SCF energy

	Value	Units
Total Energy	-1010.05057020	Eh
Nuclear Repulsion	1065.80383385	Eh
Electronic Energy	-2075.85440405	Eh
One Electron Energy	-3540.03641567	Eh
Two Electron Energy	1464.18201161	Eh
Potential Energy	-2014.06601431	Eh
Kinetic Energy	1004.01544410	Eh
Virial Ratio	2.00601099

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	2.70758	-2.53960	0.16798
y	5.24139	-6.13002	-0.88863
z	-14.11997	14.97193	0.85196
μ [Debye]			3.15809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.0505702	Eh
Dispersion correction	-0.01309607	Eh
Final Single Point Energy	-1009.95658102	Eh
Nuclear Repulsion	1065.80383385	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF5_orca
B	-0.356778	-0.784885	1.302398
F	-1.479794	-0.485573	2.089310
F	0.224665	0.425876	0.844758
F	0.584096	-1.451987	2.102123
O	-0.718766	-1.563735	0.126865
H	-1.259962	-2.315245	0.376181
H	2.539459	-1.831151	1.256871
H	-2.865926	1.958358	0.428719
H	2.331585	0.809453	-1.322998
O	-1.386264	2.996277	0.165290
H	-1.228899	2.850831	-0.792967
O	3.542853	0.802805	0.076029
H	3.553674	-0.165112	0.256555
H	-0.765542	2.399454	0.592634
H	2.968028	1.151847	0.761271
O	-3.488407	1.207389	0.513154
H	-3.060353	0.633577	1.156507
O	3.226948	-1.862344	0.582995
H	2.733606	-2.111904	-0.227883
O	1.491904	0.625683	-1.790732
H	0.872820	0.533302	-1.056849
O	-2.448558	-0.024298	-1.779221
H	-1.818629	-0.584016	-1.305960
H	-2.964667	0.383316	-1.055750
O	-0.969801	2.223219	-2.442141
H	-1.517482	1.414683	-2.350955
H	-0.063322	1.897682	-2.497968
O	1.552158	-2.240018	-1.572260
H	1.621391	-1.336078	-1.921325
H	0.738150	-2.195955	-1.047362

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	1.455857
B1	F2	1.403561
B1	F4	1.403506
B1	F3	1.418962
O5	H6	0.959072
H7	O18	0.963184
H8	O16	0.979064
H9	O20	0.978576
O10	H14	0.961310
O10	H11	0.981924
O12	H13	0.984667
O12	H15	0.960110
O16	H17	0.962493
O18	H19	0.981422
O20	H21	0.964564
O22	H23	0.966473
O22	H24	0.977716
O25	H27	0.964777
O25	H26	0.980816
O28	H29	0.971466
O28	H30	0.969571

Total SCF energy

	Value	Units
Total Energy	-1010.05060873	Eh
Nuclear Repulsion	1065.84087061	Eh
Electronic Energy	-2075.89147934	Eh
One Electron Energy	-3540.11502408	Eh
Two Electron Energy	1464.22354474	Eh
Potential Energy	-2014.06196834	Eh
Kinetic Energy	1004.01135961	Eh
Virial Ratio	2.00601512

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	2.71166	-2.53968	0.17198
y	5.25076	-6.13839	-0.88762
z	-14.11712	14.97071	0.85359
μ [Debye]			3.16050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05060873	Eh
Dispersion correction	-0.0130971	Eh
Final Single Point Energy	-1009.95658325	Eh
Nuclear Repulsion	1065.84087061	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF5_orca
B	-0.356778	-0.784885	1.302398
F	-1.479794	-0.485573	2.089310
F	0.224665	0.425876	0.844758
F	0.584096	-1.451987	2.102123
O	-0.718766	-1.563735	0.126865
H	-1.259962	-2.315245	0.376181
H	2.539459	-1.831151	1.256871
H	-2.865926	1.958358	0.428719
H	2.331585	0.809453	-1.322998
O	-1.386264	2.996277	0.165290
H	-1.228899	2.850831	-0.792967
O	3.542853	0.802805	0.076029
H	3.553674	-0.165112	0.256555
H	-0.765542	2.399454	0.592634
H	2.968028	1.151847	0.761271
O	-3.488407	1.207389	0.513154
H	-3.060353	0.633577	1.156507
O	3.226948	-1.862344	0.582995
H	2.733606	-2.111904	-0.227883
O	1.491904	0.625683	-1.790732
H	0.872820	0.533302	-1.056849
O	-2.448558	-0.024298	-1.779221
H	-1.818629	-0.584016	-1.305960
H	-2.964667	0.383316	-1.055750
O	-0.969801	2.223219	-2.442141
H	-1.517482	1.414683	-2.350955
H	-0.063322	1.897682	-2.497968
O	1.552158	-2.240018	-1.572260
H	1.621391	-1.336078	-1.921325
H	0.738150	-2.195955	-1.047362

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	1.455857
B1	F2	1.403561
B1	F4	1.403506
B1	F3	1.418962
O5	H6	0.959072
H7	O18	0.963184
H8	O16	0.979064
H9	O20	0.978576
O10	H14	0.961310
O10	H11	0.981924
O12	H13	0.984667
O12	H15	0.960110
O16	H17	0.962493
O18	H19	0.981422
O20	H21	0.964564
O22	H23	0.966473
O22	H24	0.977716
O25	H27	0.964777
O25	H26	0.980816
O28	H29	0.971466
O28	H30	0.969571

Total SCF energy

	Value	Units
Total Energy	-1010.05060292	Eh
Nuclear Repulsion	1065.84087061	Eh
Electronic Energy	-2075.89147354	Eh
One Electron Energy	-3540.11467409	Eh
Two Electron Energy	1464.22320055	Eh
Potential Energy	-2014.06160529	Eh
Kinetic Energy	1004.01100237	Eh
Virial Ratio	2.00601547

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	2.71166	-2.53976	0.17190
y	5.25076	-6.13838	-0.88762
z	-14.11712	14.97072	0.85361
μ [Debye]			3.16049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05060292	Eh
Dispersion correction	-0.0130971	Eh
Final Single Point Energy	-1009.95657744	Eh
Nuclear Repulsion	1065.84087061	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