/9H2O/9Agua-BF3/gas CONF12

Title:	/9H2O/9Agua-BF3/gas CONF12_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498023
Program:	Orca 5.0.3 - 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/9Agua-BF3/gas CONF12_orca
B	-0.216812	-1.774820	-0.099910
F	0.835832	-2.586557	-0.469198
F	-1.442150	-2.418083	-0.169521
F	-0.017057	-1.281062	1.198242
O	-0.275504	-0.626442	-1.085148
H	-1.000469	0.065242	-0.878780
H	0.574761	-0.101539	-1.355917
H	-0.538433	3.781474	-1.831100
H	3.922194	1.462196	0.629452
H	1.561675	2.222253	1.312167
O	1.596201	0.915462	-1.732257
H	2.219739	1.033332	-0.986341
O	-2.035544	1.110700	-0.512659
H	-1.922028	1.195918	0.482745
H	1.097268	1.748585	-1.790708
H	-2.865299	0.610746	-0.676946
O	3.026709	1.121475	0.581259
H	3.068819	0.176782	0.870362
O	-0.251070	3.025996	-1.315760
H	-1.043642	2.478289	-1.153393
O	0.774672	2.764021	1.469410
H	0.525109	3.101086	0.599369
O	-3.899473	-0.835820	-0.856077
H	-4.447969	-1.018906	-0.091410
H	-3.232806	-1.533458	-0.853469
O	-1.425643	1.268749	2.004777
H	-0.625467	1.840733	1.951785
H	-1.086759	0.385096	2.177322
O	3.042306	-1.460010	1.258026
H	2.342297	-1.572068	1.907309
H	2.718246	-1.962580	0.501895

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	1.379620
B1	F4	1.403174
B1	F3	1.385672
B1	O5	1.514236
O5	H6	1.023029
O5	H7	1.035273
H8	O19	0.958593
H9	O17	0.959326
H10	O21	0.968303
O11	H12	0.979328
O11	H15	0.972854
O13	H16	0.982567
O13	H14	1.005474
O17	H18	0.988837
O19	H20	0.976994
O21	H22	0.965850
O23	H25	0.964961
O23	H24	0.958689
O26	H27	0.985015
O26	H28	0.962007
O29	H30	0.961321
O29	H31	0.964015

Total SCF energy

	Value	Units
Total Energy	-1010.55686643	Eh
Nuclear Repulsion	1092.63587869	Eh
Electronic Energy	-2103.19274512	Eh
One Electron Energy	-3577.74091623	Eh
Two Electron Energy	1474.54817110	Eh
Potential Energy	-2014.97267485	Eh
Kinetic Energy	1004.41580842	Eh
Virial Ratio	2.00611406

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.17707	-1.89594	0.28114
y	20.79780	-19.48376	1.31404
z	-0.11306	0.01612	-0.09694
μ [Debye]			3.42449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55686643	Eh
Dispersion correction	-0.01349139	Eh
Final Single Point Energy	-1010.45931704	Eh
Nuclear Repulsion	1092.63587869	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF12_orca
B	-0.217683	-1.776255	-0.099959
F	0.834884	-2.587960	-0.468210
F	-1.443426	-2.419187	-0.170547
F	-0.018875	-1.283051	1.199284
O	-0.275799	-0.628120	-1.084692
H	-0.999978	0.063850	-0.878236
H	0.574037	-0.103897	-1.356666
H	-0.534638	3.783376	-1.831668
H	3.920891	1.462871	0.627669
H	1.560632	2.223536	1.313490
O	1.595153	0.913997	-1.733133
H	2.218839	1.032034	-0.987461
O	-2.034103	1.111041	-0.511355
H	-1.921304	1.194544	0.484247
H	1.095585	1.746651	-1.790681
H	-2.863990	0.612191	-0.677204
O	3.025726	1.121067	0.581114
H	3.069247	0.176195	0.871243
O	-0.250924	3.028075	-1.314031
H	-1.044048	2.480450	-1.154624
O	0.773444	2.765274	1.469835
H	0.524510	3.101775	0.599469
O	-3.896114	-0.834173	-0.855524
H	-4.450506	-1.018990	-0.094378
H	-3.233095	-1.535333	-0.854822
O	-1.425825	1.269117	2.006033
H	-0.626097	1.841976	1.953221
H	-1.085085	0.385958	2.178207
O	3.044076	-1.457939	1.257895
H	2.342854	-1.571689	1.906216
H	2.721356	-1.960565	0.500872

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	1.379265
B1	F4	1.403854
B1	F3	1.385926
B1	O5	1.513701
O5	H6	1.022684
O5	H7	1.034892
H8	O19	0.958604
H9	O17	0.959332
H10	O21	0.968292
O11	H12	0.979257
O11	H15	0.972724
O13	H16	0.982380
O13	H14	1.005445
O17	H18	0.989370
O19	H20	0.976908
O21	H22	0.965784
O23	H25	0.964997
O23	H24	0.959610
O26	H27	0.985150
O26	H28	0.962142
O29	H30	0.961754
O29	H31	0.964295

Total SCF energy

	Value	Units
Total Energy	-1010.55684907	Eh
Nuclear Repulsion	1092.54999745	Eh
Electronic Energy	-2103.10684652	Eh
One Electron Energy	-3577.58221463	Eh
Two Electron Energy	1474.47536812	Eh
Potential Energy	-2014.96935171	Eh
Kinetic Energy	1004.41250265	Eh
Virial Ratio	2.00611735

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.18552	-1.90568	0.27984
y	20.80662	-19.49834	1.30829
z	-0.12405	0.01559	-0.10847
μ [Debye]			3.41178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55684907	Eh
Dispersion correction	-0.01348732	Eh
Final Single Point Energy	-1010.45932461	Eh
Nuclear Repulsion	1092.54999745	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF12_orca
B	-0.218142	-1.779096	-0.099641
F	0.835170	-2.589707	-0.466881
F	-1.443682	-2.422706	-0.171370
F	-0.020613	-1.286117	1.200554
O	-0.276138	-0.630768	-1.083378
H	-0.999556	0.061483	-0.876383
H	0.573194	-0.106947	-1.356369
H	-0.530392	3.785823	-1.831969
H	3.919186	1.463825	0.625239
H	1.558864	2.225101	1.314525
O	1.593942	0.911733	-1.734461
H	2.217393	1.029750	-0.988637
O	-2.032315	1.111073	-0.510707
H	-1.919128	1.197489	0.484689
H	1.094416	1.744346	-1.791354
H	-2.862087	0.611601	-0.674753
O	3.024300	1.121073	0.580507
H	3.069162	0.175989	0.871373
O	-0.249627	3.029144	-1.314824
H	-1.044572	2.485476	-1.151316
O	0.772061	2.767301	1.470852
H	0.522206	3.102367	0.600155
O	-3.895569	-0.833485	-0.857964
H	-4.453544	-1.018135	-0.099261
H	-3.231845	-1.533890	-0.854717
O	-1.425945	1.269012	2.007348
H	-0.627051	1.843225	1.954650
H	-1.083033	0.386446	2.178711
O	3.045356	-1.455239	1.257381
H	2.342830	-1.571002	1.904189
H	2.724978	-1.958302	0.499542

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	1.378920
B1	F4	1.404476
B1	F3	1.386119
B1	O5	1.513195
O5	H6	1.022444
O5	H7	1.034542
H8	O19	0.958557
H9	O17	0.959323
H10	O21	0.968234
O11	H12	0.979220
O11	H15	0.972629
O13	H16	0.982296
O13	H14	1.005531
O17	H18	0.989848
O19	H20	0.976856
O21	H22	0.965821
O23	H25	0.964939
O23	H24	0.959720
O26	H27	0.985256
O26	H28	0.962225
O29	H30	0.961927
O29	H31	0.964383

Total SCF energy

	Value	Units
Total Energy	-1010.55679437	Eh
Nuclear Repulsion	1092.34850168	Eh
Electronic Energy	-2102.90529605	Eh
One Electron Energy	-3577.17733850	Eh
Two Electron Energy	1474.27204245	Eh
Potential Energy	-2014.96899386	Eh
Kinetic Energy	1004.41219949	Eh
Virial Ratio	2.00611760

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.19084	-1.90927	0.28157
y	20.83472	-19.52259	1.31213
z	-0.12735	0.01868	-0.10867
μ [Debye]			3.42226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55679437	Eh
Dispersion correction	-0.01348241	Eh
Final Single Point Energy	-1010.45932487	Eh
Nuclear Repulsion	1092.34850168	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF12_orca
B	-0.217859	-1.780659	-0.099112
F	0.836144	-2.590367	-0.466259
F	-1.442904	-2.425127	-0.170950
F	-0.020678	-1.287561	1.201185
O	-0.276523	-0.632000	-1.082371
H	-0.999310	0.060963	-0.875077
H	0.572599	-0.108522	-1.356480
H	-0.528244	3.786502	-1.831185
H	3.918016	1.464424	0.623949
H	1.558124	2.226257	1.314801
O	1.593165	0.910708	-1.735055
H	2.216222	1.028996	-0.988932
O	-2.031659	1.111282	-0.509462
H	-1.918823	1.195405	0.486119
H	1.093557	1.743331	-1.792005
H	-2.861473	0.612057	-0.674629
O	3.023177	1.121520	0.579875
H	3.068338	0.176411	0.870730
O	-0.248560	3.030600	-1.312378
H	-1.042696	2.484342	-1.153953
O	0.771443	2.768563	1.471223
H	0.521836	3.103867	0.600498
O	-3.895898	-0.832802	-0.859786
H	-4.454816	-1.017157	-0.102395
H	-3.231485	-1.532505	-0.854598
O	-1.425608	1.269827	2.008562
H	-0.626521	1.843624	1.955897
H	-1.083187	0.387046	2.179659
O	3.045118	-1.454089	1.256658
H	2.342084	-1.570391	1.902576
H	2.726276	-1.957660	0.498686

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	1.378893
B1	F4	1.404563
B1	F3	1.386086
B1	O5	1.513161
O5	H6	1.022541
O5	H7	1.034492
H8	O19	0.958526
H9	O17	0.959303
H10	O21	0.968210
O11	H12	0.979230
O11	H15	0.972683
O13	H16	0.982394
O13	H14	1.005480
O17	H18	0.989882
O19	H20	0.976805
O21	H22	0.965865
O23	H25	0.964912
O23	H24	0.959175
O26	H27	0.985168
O26	H28	0.962200
O29	H30	0.961766
O29	H31	0.964243

Total SCF energy

	Value	Units
Total Energy	-1010.55677549	Eh
Nuclear Repulsion	1092.26865800	Eh
Electronic Energy	-2102.82543349	Eh
One Electron Energy	-3577.01378280	Eh
Two Electron Energy	1474.18834931	Eh
Potential Energy	-2014.96998342	Eh
Kinetic Energy	1004.41320793	Eh
Virial Ratio	2.00611657

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.18784	-1.90611	0.28174
y	20.84471	-19.53495	1.30976
z	-0.13791	0.02214	-0.11577
μ [Debye]			3.41799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55677549	Eh
Dispersion correction	-0.01348074	Eh
Final Single Point Energy	-1010.45932928	Eh
Nuclear Repulsion	1092.268658	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF12_orca
B	-0.217859	-1.780659	-0.099112
F	0.836144	-2.590367	-0.466259
F	-1.442904	-2.425127	-0.170950
F	-0.020678	-1.287561	1.201185
O	-0.276523	-0.632000	-1.082371
H	-0.999310	0.060963	-0.875077
H	0.572599	-0.108522	-1.356480
H	-0.528244	3.786502	-1.831185
H	3.918016	1.464424	0.623949
H	1.558124	2.226257	1.314801
O	1.593165	0.910708	-1.735055
H	2.216222	1.028996	-0.988932
O	-2.031659	1.111282	-0.509462
H	-1.918823	1.195405	0.486119
H	1.093557	1.743331	-1.792005
H	-2.861473	0.612057	-0.674629
O	3.023177	1.121520	0.579875
H	3.068338	0.176411	0.870730
O	-0.248560	3.030600	-1.312378
H	-1.042696	2.484342	-1.153953
O	0.771443	2.768563	1.471223
H	0.521836	3.103867	0.600498
O	-3.895898	-0.832802	-0.859786
H	-4.454816	-1.017157	-0.102395
H	-3.231485	-1.532505	-0.854598
O	-1.425608	1.269827	2.008562
H	-0.626521	1.843624	1.955897
H	-1.083187	0.387046	2.179659
O	3.045118	-1.454089	1.256658
H	2.342084	-1.570391	1.902576
H	2.726276	-1.957660	0.498686

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	1.378893
B1	F4	1.404563
B1	F3	1.386086
B1	O5	1.513161
O5	H6	1.022541
O5	H7	1.034492
H8	O19	0.958526
H9	O17	0.959303
H10	O21	0.968210
O11	H12	0.979230
O11	H15	0.972683
O13	H16	0.982394
O13	H14	1.005480
O17	H18	0.989882
O19	H20	0.976805
O21	H22	0.965865
O23	H25	0.964912
O23	H24	0.959175
O26	H27	0.985168
O26	H28	0.962200
O29	H30	0.961766
O29	H31	0.964243

Total SCF energy

	Value	Units
Total Energy	-1010.55677562	Eh
Nuclear Repulsion	1092.26865800	Eh
Electronic Energy	-2102.82543362	Eh
One Electron Energy	-3577.01379719	Eh
Two Electron Energy	1474.18836358	Eh
Potential Energy	-2014.96997963	Eh
Kinetic Energy	1004.41320401	Eh
Virial Ratio	2.00611658

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.18784	-1.90615	0.28169
y	20.84471	-19.53489	1.30982
z	-0.13791	0.02222	-0.11569
μ [Debye]			3.41809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55677562	Eh
Dispersion correction	-0.01348074	Eh
Final Single Point Energy	-1010.4593294	Eh
Nuclear Repulsion	1092.268658	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