/6H2O/6Agua-BF3/gas CONF32

Title:	/6H2O/6Agua-BF3/gas CONF32_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498626
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12BF3O6
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF32_orca
B	1.399945	0.353075	0.083494
F	2.323776	-0.666671	-0.108958
F	0.631676	0.082416	1.216799
F	1.957834	1.596110	0.132355
O	0.478183	0.337326	-1.152398
H	-0.063501	-0.491728	-1.223164
H	-0.139243	1.177586	-1.213063
H	-0.314856	-2.412930	-0.393206
H	-1.271832	1.447494	1.680910
H	-3.838339	-0.654721	-0.197154
O	-1.015767	2.321520	-1.142728
H	-1.470753	2.202186	-0.258259
O	0.834322	-2.967007	0.655920
H	1.602792	-2.437431	0.394469
H	-0.496903	3.128246	-1.084398
H	0.598641	-2.610859	1.519042
O	-2.044632	1.693768	1.163035
H	-2.493594	0.844313	0.965477
O	-0.908164	-1.930708	-1.031865
H	-0.983894	-2.488160	-1.810020
O	-3.083975	-0.722358	0.390879
H	-2.401114	-1.201261	-0.104613

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.395662
B1	F4	1.363365
B1	O5	1.541857
B1	F2	1.389382
O5	H7	1.044477
O5	H6	0.992854
H8	O19	0.996212
H9	O17	0.962323
H10	O21	0.958865
O11	H12	1.001768
O11	H15	0.960952
O13	H14	0.969203
O13	H16	0.962999
O17	H18	0.980903
O19	H20	0.960215
O21	H22	0.970134

Total SCF energy

	Value	Units
Total Energy	-781.69166006	Eh
Nuclear Repulsion	687.84563289	Eh
Electronic Energy	-1469.53729295	Eh
One Electron Energy	-2454.29525589	Eh
Two Electron Energy	984.75796294	Eh
Potential Energy	-1558.68743859	Eh
Kinetic Energy	776.99577853	Eh
Virial Ratio	2.00604364

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.50565	15.09220	-1.41345
y	-4.47033	3.50943	-0.96091
z	-3.06162	2.19457	-0.86705
μ [Debye]			4.87134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69166006	Eh
Dispersion correction	-0.00864005	Eh
Final Single Point Energy	-781.6216484	Eh
Nuclear Repulsion	687.84563289	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF32_orca
B	1.400207	0.354313	0.082852
F	2.328734	-0.662229	-0.108231
F	0.630558	0.079508	1.215286
F	1.954066	1.599736	0.134066
O	0.478404	0.336846	-1.152079
H	-0.062166	-0.492827	-1.223633
H	-0.140160	1.176697	-1.213339
H	-0.314895	-2.412049	-0.393210
H	-1.273110	1.450324	1.681346
H	-3.837578	-0.654365	-0.193247
O	-1.015761	2.322363	-1.145109
H	-1.472214	2.201342	-0.261497
O	0.834074	-2.967275	0.651704
H	1.599346	-2.431010	0.398652
H	-0.493792	3.126732	-1.082183
H	0.598945	-2.625038	1.519571
O	-2.044358	1.695448	1.161261
H	-2.491107	0.845064	0.964272
O	-0.909037	-1.930201	-1.032005
H	-0.986889	-2.488596	-1.809282
O	-3.081765	-0.722374	0.392059
H	-2.400740	-1.201971	-0.105095

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.396526
B1	F4	1.363987
B1	O5	1.541130
B1	F2	1.389976
O5	H7	1.044856
O5	H6	0.992821
H8	O19	0.996615
H9	O17	0.961976
H10	O21	0.958364
O11	H12	1.001881
O11	H15	0.960948
O13	H14	0.968120
O13	H16	0.962084
O17	H18	0.980583
O19	H20	0.960222
O21	H22	0.970036

Total SCF energy

	Value	Units
Total Energy	-781.69163921	Eh
Nuclear Repulsion	687.80396200	Eh
Electronic Energy	-1469.49560122	Eh
One Electron Energy	-2454.21325937	Eh
Two Electron Energy	984.71765815	Eh
Potential Energy	-1558.68849576	Eh
Kinetic Energy	776.99685655	Eh
Virial Ratio	2.00604222

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.50878	15.09211	-1.41667
y	-4.49011	3.51596	-0.97415
z	-3.05193	2.19747	-0.85446
μ [Debye]			4.88000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69163921	Eh
Dispersion correction	-0.00863978	Eh
Final Single Point Energy	-781.62167836	Eh
Nuclear Repulsion	687.803962	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF32_orca
B	1.398573	0.356771	0.084098
F	2.335040	-0.654116	-0.104396
F	0.627309	0.075460	1.215664
F	1.946584	1.605639	0.138827
O	0.479278	0.336057	-1.150600
H	-0.062458	-0.492939	-1.222505
H	-0.138199	1.177078	-1.214655
H	-0.314063	-2.411827	-0.394135
H	-1.276559	1.457726	1.680793
H	-3.835790	-0.655580	-0.184577
O	-1.016572	2.321739	-1.150107
H	-1.469298	2.202630	-0.264237
O	0.834910	-2.969821	0.641844
H	1.594410	-2.420323	0.401351
H	-0.488809	3.122318	-1.085304
H	0.598727	-2.652150	1.518431
O	-2.046067	1.699390	1.156880
H	-2.488362	0.846506	0.961870
O	-0.910237	-1.929577	-1.031956
H	-0.992791	-2.488565	-1.808329
O	-3.076920	-0.723317	0.396206
H	-2.397485	-1.202009	-0.104116

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.398008
B1	F4	1.364911
B1	O5	1.539484
B1	F2	1.390825
O5	H7	1.045322
O5	H6	0.992916
H8	O19	0.997399
H9	O17	0.961784
H10	O21	0.958009
O11	H12	1.001955
O11	H15	0.961072
O13	H14	0.967794
O13	H16	0.961822
O17	H18	0.980339
O19	H20	0.960228
O21	H22	0.970103

Total SCF energy

	Value	Units
Total Energy	-781.69160790	Eh
Nuclear Repulsion	687.74774607	Eh
Electronic Energy	-1469.43935397	Eh
One Electron Energy	-2454.10479769	Eh
Two Electron Energy	984.66544372	Eh
Potential Energy	-1558.68571791	Eh
Kinetic Energy	776.99411001	Eh
Virial Ratio	2.00604573

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.49761	15.07966	-1.41794
y	-4.52078	3.53083	-0.98994
z	-3.05792	2.21793	-0.84000
μ [Debye]			4.88670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.6916079	Eh
Dispersion correction	-0.00863993	Eh
Final Single Point Energy	-781.62169876	Eh
Nuclear Repulsion	687.74774607	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF32_orca
B	1.394760	0.358547	0.088015
F	2.337838	-0.647251	-0.096995
F	0.621046	0.072713	1.217332
F	1.937021	1.610179	0.145281
O	0.480631	0.334033	-1.148921
H	-0.061385	-0.494888	-1.221471
H	-0.137517	1.174452	-1.217380
H	-0.313469	-2.412339	-0.395971
H	-1.277744	1.466376	1.679138
H	-3.834375	-0.658344	-0.174041
O	-1.012160	2.322061	-1.156411
H	-1.475161	2.201143	-0.275685
O	0.839086	-2.972236	0.629410
H	1.593669	-2.409760	0.401041
H	-0.481648	3.120265	-1.081928
H	0.599593	-2.679498	1.514536
O	-2.045303	1.705135	1.150777
H	-2.486404	0.850542	0.959171
O	-0.911982	-1.928406	-1.031034
H	-0.999407	-2.486527	-1.807495
O	-3.071665	-0.722828	0.402326
H	-2.393541	-1.201338	-0.100249

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.398460
B1	F4	1.365251
B1	O5	1.538260
B1	F2	1.391134
O5	H7	1.045513
O5	H6	0.993053
H8	O19	0.997855
H9	O17	0.961935
H10	O21	0.958167
O11	H12	1.002332
O11	H15	0.961312
O13	H14	0.968466
O13	H16	0.962549
O17	H18	0.980618
O19	H20	0.960226
O21	H22	0.970261

Total SCF energy

	Value	Units
Total Energy	-781.69165019	Eh
Nuclear Repulsion	687.89446590	Eh
Electronic Energy	-1469.58611610	Eh
One Electron Energy	-2454.41360118	Eh
Two Electron Energy	984.82748508	Eh
Potential Energy	-1558.68032746	Eh
Kinetic Energy	776.98867726	Eh
Virial Ratio	2.00605282

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.47679	15.04750	-1.42929
y	-4.55201	3.54186	-1.01014
z	-3.08343	2.25719	-0.82624
μ [Debye]			4.91950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69165019	Eh
Dispersion correction	-0.00864342	Eh
Final Single Point Energy	-781.62169987	Eh
Nuclear Repulsion	687.8944659	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF32_orca
B	1.392884	0.358334	0.090757
F	2.336025	-0.647382	-0.092969
F	0.617976	0.072989	1.218679
F	1.934906	1.609770	0.148431
O	0.480934	0.333513	-1.147941
H	-0.061718	-0.495098	-1.220457
H	-0.136850	1.174064	-1.217744
H	-0.312504	-2.412926	-0.397748
H	-1.279008	1.470519	1.677473
H	-3.834611	-0.661289	-0.170623
O	-1.010793	2.321610	-1.158103
H	-1.472035	2.202190	-0.276349
O	0.841859	-2.973039	0.625486
H	1.595051	-2.408204	0.398234
H	-0.480152	3.119749	-1.085517
H	0.601383	-2.684488	1.511236
O	-2.046928	1.706870	1.148391
H	-2.486910	0.851203	0.958350
O	-0.912706	-1.927905	-1.030340
H	-1.001488	-2.484510	-1.807721
O	-3.070810	-0.722627	0.404845
H	-2.392358	-1.200932	-0.097567

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.397896
B1	F4	1.364993
B1	O5	1.538389
B1	F2	1.390947
O5	H7	1.045493
O5	H6	0.993139
H8	O19	0.997828
H9	O17	0.962024
H10	O21	0.958289
O11	H12	1.002245
O11	H15	0.961184
O13	H14	0.968494
O13	H16	0.962104
O17	H18	0.980748
O19	H20	0.960215
O21	H22	0.970304

Total SCF energy

	Value	Units
Total Energy	-781.69170096	Eh
Nuclear Repulsion	688.00488482	Eh
Electronic Energy	-1469.69658578	Eh
One Electron Energy	-2454.63328882	Eh
Two Electron Energy	984.93670304	Eh
Potential Energy	-1558.68338881	Eh
Kinetic Energy	776.99168785	Eh
Virial Ratio	2.00604899

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.45860	15.03194	-1.42666
y	-4.55156	3.54073	-1.01083
z	-3.10649	2.27817	-0.82832
μ [Debye]			4.91774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69170096	Eh
Dispersion correction	-0.00864519	Eh
Final Single Point Energy	-781.62170564	Eh
Nuclear Repulsion	688.00488482	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF32_orca
B	1.388427	0.356750	0.100779
F	2.330794	-0.650033	-0.079457
F	0.609668	0.073558	1.224237
F	1.931520	1.606934	0.160126
O	0.482754	0.332309	-1.143916
H	-0.063475	-0.494265	-1.216011
H	-0.131583	1.175139	-1.217731
H	-0.311628	-2.413783	-0.401992
H	-1.284320	1.482167	1.671287
H	-3.835340	-0.671186	-0.157793
O	-1.006812	2.320041	-1.164713
H	-1.468174	2.204850	-0.282590
O	0.850823	-2.976464	0.611664
H	1.599441	-2.404924	0.386609
H	-0.477150	3.118936	-1.096198
H	0.609819	-2.699737	1.499770
O	-2.051883	1.713738	1.139678
H	-2.490597	0.856353	0.953153
O	-0.914993	-1.926040	-1.029291
H	-1.006741	-2.478966	-1.808923
O	-3.068580	-0.722299	0.414932
H	-2.388855	-1.199286	-0.087188

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.396002
B1	F4	1.364343
B1	O5	1.539515
B1	F2	1.390738
O5	H7	1.045572
O5	H6	0.993372
H8	O19	0.997721
H9	O17	0.961970
H10	O21	0.958409
O11	H12	1.002130
O11	H15	0.960973
O13	H14	0.968368
O13	H16	0.960933
O17	H18	0.981005
O19	H20	0.960193
O21	H22	0.970395

Total SCF energy

	Value	Units
Total Energy	-781.69179843	Eh
Nuclear Repulsion	688.19227833	Eh
Electronic Energy	-1469.88407676	Eh
One Electron Energy	-2455.00427951	Eh
Two Electron Energy	985.12020275	Eh
Potential Energy	-1558.69294403	Eh
Kinetic Energy	777.00114561	Eh
Virial Ratio	2.00603687

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.41866	14.99314	-1.42553
y	-4.53840	3.53132	-1.00709
z	-3.18968	2.35472	-0.83495
μ [Debye]			4.91790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69179843	Eh
Dispersion correction	-0.00864749	Eh
Final Single Point Energy	-781.62170333	Eh
Nuclear Repulsion	688.19227833	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF32_orca
B	1.387733	0.356652	0.104825
F	2.332441	-0.648809	-0.074398
F	0.607440	0.071490	1.226579
F	1.929281	1.607665	0.165758
O	0.484088	0.331472	-1.141649
H	-0.061777	-0.495214	-1.214541
H	-0.130914	1.173858	-1.217652
H	-0.309760	-2.415053	-0.405740
H	-1.288428	1.489372	1.669930
H	-3.836910	-0.676138	-0.150132
O	-1.004478	2.320301	-1.168608
H	-1.468064	2.206407	-0.287408
O	0.854181	-2.978667	0.604173
H	1.599685	-2.400595	0.383753
H	-0.474986	3.119432	-1.100197
H	0.613679	-2.713062	1.496732
O	-2.054157	1.717747	1.134215
H	-2.491396	0.858896	0.951176
O	-0.916580	-1.925248	-1.028185
H	-1.011366	-2.475147	-1.809686
O	-3.067594	-0.721913	0.419573
H	-2.388511	-1.198950	-0.083286

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.395889
B1	F4	1.364559
B1	O5	1.539775
B1	F2	1.391239
O5	H7	1.045762
O5	H6	0.993324
H8	O19	0.997786
H9	O17	0.962022
H10	O21	0.958387
O11	H12	1.002196
O11	H15	0.961068
O13	H14	0.968777
O13	H16	0.961795
O17	H18	0.980972
O19	H20	0.960269
O21	H22	0.970353

Total SCF energy

	Value	Units
Total Energy	-781.69177233	Eh
Nuclear Repulsion	688.09023746	Eh
Electronic Energy	-1469.78200979	Eh
One Electron Energy	-2454.80939353	Eh
Two Electron Energy	985.02738375	Eh
Potential Energy	-1558.68799122	Eh
Kinetic Energy	776.99621889	Eh
Virial Ratio	2.00604321

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.41583	14.98516	-1.43067
y	-4.54109	3.53054	-1.01056
z	-3.22004	2.38859	-0.83145
μ [Debye]			4.92831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69177233	Eh
Dispersion correction	-0.00864398	Eh
Final Single Point Energy	-781.62170395	Eh
Nuclear Repulsion	688.09023746	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF32_orca
B	1.387733	0.356652	0.104825
F	2.332441	-0.648809	-0.074398
F	0.607440	0.071490	1.226579
F	1.929281	1.607665	0.165758
O	0.484088	0.331472	-1.141649
H	-0.061777	-0.495214	-1.214541
H	-0.130914	1.173858	-1.217652
H	-0.309760	-2.415053	-0.405740
H	-1.288428	1.489372	1.669930
H	-3.836910	-0.676138	-0.150132
O	-1.004478	2.320301	-1.168608
H	-1.468064	2.206407	-0.287408
O	0.854181	-2.978667	0.604173
H	1.599685	-2.400595	0.383753
H	-0.474986	3.119432	-1.100197
H	0.613679	-2.713062	1.496732
O	-2.054157	1.717747	1.134215
H	-2.491396	0.858896	0.951176
O	-0.916580	-1.925248	-1.028185
H	-1.011366	-2.475147	-1.809686
O	-3.067594	-0.721913	0.419573
H	-2.388511	-1.198950	-0.083286

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.395889
B1	F4	1.364559
B1	O5	1.539775
B1	F2	1.391239
O5	H7	1.045762
O5	H6	0.993324
H8	O19	0.997786
H9	O17	0.962022
H10	O21	0.958387
O11	H12	1.002196
O11	H15	0.961068
O13	H14	0.968777
O13	H16	0.961795
O17	H18	0.980972
O19	H20	0.960269
O21	H22	0.970353

Total SCF energy

	Value	Units
Total Energy	-781.69177033	Eh
Nuclear Repulsion	688.09023746	Eh
Electronic Energy	-1469.78200779	Eh
One Electron Energy	-2454.80936019	Eh
Two Electron Energy	985.02735240	Eh
Potential Energy	-1558.68787547	Eh
Kinetic Energy	776.99610514	Eh
Virial Ratio	2.00604336

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.41583	14.98514	-1.43069
y	-4.54109	3.53052	-1.01058
z	-3.22004	2.38859	-0.83145
μ [Debye]			4.92837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69177033	Eh
Dispersion correction	-0.00864398	Eh
Final Single Point Energy	-781.62170195	Eh
Nuclear Repulsion	688.09023746	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges