/9H2O/7H2O-OH-H3O-BF3/gas CONF36

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF36_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497716
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF36_orca
B	1.194742	-1.141333	0.185851
F	1.026829	-2.507887	-0.128524
F	0.015303	-0.463516	-0.130459
F	1.453202	-1.033396	1.564620
O	2.248554	-0.524430	-0.610092
H	3.104202	-0.935602	-0.469578
H	2.064251	1.440238	-0.290635
H	-0.015479	-0.112483	2.575772
O	1.676362	2.327867	-0.375029
H	0.712554	2.193350	-1.460781
O	-2.731588	-0.493972	0.929576
H	-3.659871	-0.608110	1.141714
H	1.110318	2.461235	0.414153
H	-2.389699	-1.388292	0.700203
O	-0.778717	0.440053	2.788683
H	-1.505391	0.075765	2.252771
O	0.982247	-0.221989	-3.048618
H	0.383956	-0.972075	-3.085198
H	1.575464	-0.410632	-2.291459
O	-1.758845	-3.001917	0.506230
H	-0.879235	-2.900253	0.115470
H	-1.591192	-3.407788	1.359955
O	-2.019272	1.844626	-0.605629
H	-1.605165	2.287295	0.158583
H	-2.271156	0.968680	-0.262449
O	-0.035781	1.964235	-2.159167
H	0.260485	1.089282	-2.582053
H	-0.899244	1.835706	-1.600608
O	-0.321890	2.651504	1.487976
H	-0.377248	3.408552	2.074348
H	-0.463448	1.836639	2.051221

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	1.396626
B1	F4	1.406931
B1	F2	1.412266
B1	O5	1.457606
O5	H6	0.959656
H7	O9	0.972350
H8	O15	0.966002
O9	H13	0.980307
H10	O26	1.048924
O11	H12	0.959030
O11	H14	0.984535
O15	H16	0.973634
O17	H19	0.980195
O17	H18	0.960166
O20	H21	0.967855
O20	H22	0.960044
O23	H24	0.975428
O23	H25	0.973909
O26	H27	1.015947
O26	H28	1.036376
O29	H30	0.959176
O29	H31	1.000644

Total SCF energy

	Value	Units
Total Energy	-1010.56471042	Eh
Nuclear Repulsion	1121.59905974	Eh
Electronic Energy	-2132.16377016	Eh
One Electron Energy	-3636.41924232	Eh
Two Electron Energy	1504.25547216	Eh
Potential Energy	-2014.93949586	Eh
Kinetic Energy	1004.37478544	Eh
Virial Ratio	2.00616296

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.88979	9.10731	-0.78249
y	11.18614	-11.45384	-0.26770
z	-1.21524	1.84046	0.62522
μ [Debye]			2.63521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56471042	Eh
Dispersion correction	-0.01390089	Eh
Final Single Point Energy	-1010.46296327	Eh
Nuclear Repulsion	1121.59905974	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF36_orca
B	1.194231	-1.142443	0.184935
F	1.029686	-2.509331	-0.130719
F	0.013140	-0.467820	-0.131311
F	1.451498	-1.037218	1.563831
O	2.248206	-0.522914	-0.610065
H	3.104427	-0.933038	-0.468495
H	2.064563	1.442863	-0.290076
H	-0.016038	-0.112349	2.575498
O	1.676404	2.330123	-0.376252
H	0.709377	2.193908	-1.459982
O	-2.733335	-0.492032	0.931847
H	-3.661567	-0.607596	1.143090
H	1.110768	2.464230	0.413086
H	-2.388478	-1.385762	0.704421
O	-0.778500	0.440723	2.790249
H	-1.505771	0.076487	2.255053
O	0.983403	-0.225311	-3.049829
H	0.386546	-0.977018	-3.081812
H	1.577740	-0.410905	-2.292422
O	-1.756688	-2.994979	0.502088
H	-0.874454	-2.896093	0.117066
H	-1.596518	-3.413769	1.350692
O	-2.019500	1.844799	-0.605752
H	-1.605737	2.288573	0.157940
H	-2.267463	0.967984	-0.262374
O	-0.035836	1.960712	-2.159960
H	0.257585	1.081229	-2.575047
H	-0.903596	1.842084	-1.605589
O	-0.322677	2.651970	1.489068
H	-0.378029	3.408561	2.075772
H	-0.458142	1.835638	2.051960

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	1.396461
B1	F4	1.406632
B1	F2	1.412478
B1	O5	1.458322
O5	H6	0.959874
H7	O9	0.972278
H8	O15	0.966103
O9	H13	0.980298
H10	O26	1.048662
O11	H12	0.958954
O11	H14	0.984582
O15	H16	0.973666
O17	H19	0.980483
O17	H18	0.960377
O20	H21	0.967656
O20	H22	0.959775
O23	H24	0.975377
O23	H25	0.973755
O26	H27	1.015817
O26	H28	1.036536
O29	H30	0.959018
O29	H31	1.000798

Total SCF energy

	Value	Units
Total Energy	-1010.56471415	Eh
Nuclear Repulsion	1121.51035984	Eh
Electronic Energy	-2132.07507399	Eh
One Electron Energy	-3636.23876866	Eh
Two Electron Energy	1504.16369467	Eh
Potential Energy	-2014.93830874	Eh
Kinetic Energy	1004.37359459	Eh
Virial Ratio	2.00616416

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.88641	9.10420	-0.78222
y	11.20374	-11.47369	-0.26995
z	-1.19733	1.83182	0.63450
μ [Debye]			2.65045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56471415	Eh
Dispersion correction	-0.01389823	Eh
Final Single Point Energy	-1010.46298358	Eh
Nuclear Repulsion	1121.51035984	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF36_orca
B	1.194288	-1.143917	0.183980
F	1.032960	-2.510975	-0.133950
F	0.011873	-0.472012	-0.132125
F	1.450421	-1.041623	1.562943
O	2.248133	-0.520721	-0.609605
H	3.104897	-0.929719	-0.467071
H	2.065736	1.447515	-0.290454
H	-0.015795	-0.113948	2.574233
O	1.676299	2.334067	-0.377454
H	0.710546	2.191646	-1.462931
O	-2.733459	-0.490182	0.935519
H	-3.662120	-0.605659	1.144705
H	1.111000	2.467322	0.412172
H	-2.387531	-1.383384	0.707197
O	-0.776190	0.440939	2.791903
H	-1.505694	0.077907	2.258815
O	0.982099	-0.230104	-3.048958
H	0.386721	-0.983542	-3.073997
H	1.579586	-0.411982	-2.292763
O	-1.754523	-2.988155	0.495669
H	-0.869244	-2.888615	0.117859
H	-1.602609	-3.422121	1.338228
O	-2.020590	1.846635	-0.605715
H	-1.607102	2.289748	0.158447
H	-2.271462	0.970981	-0.261689
O	-0.037041	1.956679	-2.159055
H	0.257759	1.080169	-2.579328
H	-0.901421	1.833432	-1.600881
O	-0.321868	2.652811	1.491039
H	-0.378627	3.410615	2.075838
H	-0.461840	1.837512	2.054410

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	F2	1.412782
B1	F4	1.406274
B1	F3	1.396239
B1	O5	1.459020
O5	H6	0.960021
H7	O9	0.972216
H8	O15	0.966168
O9	H13	0.980219
H10	O26	1.048181
O11	H12	0.958908
O11	H14	0.984686
O15	H16	0.973731
O17	H19	0.980766
O17	H18	0.960610
O20	H21	0.967661
O20	H22	0.959849
O23	H24	0.975328
O23	H25	0.973684
O26	H27	1.015779
O26	H28	1.036292
O29	H30	0.958894
O29	H31	1.000845

Total SCF energy

	Value	Units
Total Energy	-1010.56471218	Eh
Nuclear Repulsion	1121.43205139	Eh
Electronic Energy	-2131.99676357	Eh
One Electron Energy	-3636.08458061	Eh
Two Electron Energy	1504.08781704	Eh
Potential Energy	-2014.93672030	Eh
Kinetic Energy	1004.37200812	Eh
Virial Ratio	2.00616575

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.89179	9.10429	-0.78750
y	11.22099	-11.49460	-0.27361
z	-1.18421	1.82081	0.63660
μ [Debye]			2.66620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56471218	Eh
Dispersion correction	-0.01389416	Eh
Final Single Point Energy	-1010.46299835	Eh
Nuclear Repulsion	1121.43205139	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF36_orca
B	1.195618	-1.144037	0.184690
F	1.032965	-2.510681	-0.135099
F	0.014187	-0.470651	-0.131360
F	1.451885	-1.041974	1.563547
O	2.249136	-0.520048	-0.608341
H	3.105631	-0.929086	-0.465680
H	2.064696	1.448863	-0.289936
H	-0.015294	-0.113678	2.575581
O	1.675487	2.335405	-0.378198
H	0.709501	2.190616	-1.464155
O	-2.732101	-0.490124	0.938096
H	-3.661131	-0.604592	1.146330
H	1.110485	2.470098	0.411330
H	-2.388028	-1.383028	0.704970
O	-0.775021	0.442502	2.792024
H	-1.505381	0.078955	2.260483
O	0.981400	-0.233290	-3.046745
H	0.386059	-0.986612	-3.070150
H	1.579411	-0.414499	-2.291123
O	-1.755515	-2.988274	0.489955
H	-0.869679	-2.882787	0.114252
H	-1.604962	-3.426726	1.330279
O	-2.020587	1.845835	-0.604971
H	-1.607266	2.290032	0.158629
H	-2.272792	0.971026	-0.259428
O	-0.038015	1.954357	-2.159448
H	0.257233	1.077789	-2.579238
H	-0.902224	1.831569	-1.600626
O	-0.322457	2.654377	1.490826
H	-0.378744	3.411549	2.076693
H	-0.459312	1.838419	2.053857

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	F2	1.412953
B1	F4	1.406178
B1	F3	1.396107
B1	O5	1.458822
O5	H6	0.959817
H7	O9	0.972230
H8	O15	0.966110
O9	H13	0.980165
H10	O26	1.047870
O11	H12	0.958937
O11	H14	0.984892
O15	H16	0.973719
O17	H19	0.980519
O17	H18	0.960454
O20	H21	0.967980
O20	H22	0.959714
O23	H24	0.975310
O23	H25	0.973806
O26	H27	1.015759
O26	H28	1.036444
O29	H30	0.959019
O29	H31	1.000760

Total SCF energy

	Value	Units
Total Energy	-1010.56473472	Eh
Nuclear Repulsion	1121.45279187	Eh
Electronic Energy	-2132.01752660	Eh
One Electron Energy	-3636.12725354	Eh
Two Electron Energy	1504.10972695	Eh
Potential Energy	-2014.93763164	Eh
Kinetic Energy	1004.37289692	Eh
Virial Ratio	2.00616488

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.90491	9.11282	-0.79210
y	11.21966	-11.49284	-0.27318
z	-1.18614	1.82390	0.63776
μ [Debye]			2.67649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56473472	Eh
Dispersion correction	-0.01389368	Eh
Final Single Point Energy	-1010.46300101	Eh
Nuclear Repulsion	1121.45279187	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF36_orca
B	1.195618	-1.144037	0.184690
F	1.032965	-2.510681	-0.135099
F	0.014187	-0.470651	-0.131360
F	1.451885	-1.041974	1.563547
O	2.249136	-0.520048	-0.608341
H	3.105631	-0.929086	-0.465680
H	2.064696	1.448863	-0.289936
H	-0.015294	-0.113678	2.575581
O	1.675487	2.335405	-0.378198
H	0.709501	2.190616	-1.464155
O	-2.732101	-0.490124	0.938096
H	-3.661131	-0.604592	1.146330
H	1.110485	2.470098	0.411330
H	-2.388028	-1.383028	0.704970
O	-0.775021	0.442502	2.792024
H	-1.505381	0.078955	2.260483
O	0.981400	-0.233290	-3.046745
H	0.386059	-0.986612	-3.070150
H	1.579411	-0.414499	-2.291123
O	-1.755515	-2.988274	0.489955
H	-0.869679	-2.882787	0.114252
H	-1.604962	-3.426726	1.330279
O	-2.020587	1.845835	-0.604971
H	-1.607266	2.290032	0.158629
H	-2.272792	0.971026	-0.259428
O	-0.038015	1.954357	-2.159448
H	0.257233	1.077789	-2.579238
H	-0.902224	1.831569	-1.600626
O	-0.322457	2.654377	1.490826
H	-0.378744	3.411549	2.076693
H	-0.459312	1.838419	2.053857

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	F2	1.412953
B1	F4	1.406178
B1	F3	1.396107
B1	O5	1.458822
O5	H6	0.959817
H7	O9	0.972230
H8	O15	0.966110
O9	H13	0.980165
H10	O26	1.047870
O11	H12	0.958937
O11	H14	0.984892
O15	H16	0.973719
O17	H19	0.980519
O17	H18	0.960454
O20	H21	0.967980
O20	H22	0.959714
O23	H24	0.975310
O23	H25	0.973806
O26	H27	1.015759
O26	H28	1.036444
O29	H30	0.959019
O29	H31	1.000760

Total SCF energy

	Value	Units
Total Energy	-1010.56473755	Eh
Nuclear Repulsion	1121.45279187	Eh
Electronic Energy	-2132.01752943	Eh
One Electron Energy	-3636.12741322	Eh
Two Electron Energy	1504.10988379	Eh
Potential Energy	-2014.93781715	Eh
Kinetic Energy	1004.37307960	Eh
Virial Ratio	2.00616470

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.90491	9.11281	-0.79210
y	11.21966	-11.49284	-0.27318
z	-1.18614	1.82393	0.63779
μ [Debye]			2.67653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56473755	Eh
Dispersion correction	-0.01389368	Eh
Final Single Point Energy	-1010.46300384	Eh
Nuclear Repulsion	1121.45279187	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