/9H2O/9Agua-BF3/gas CONF53

Title:	/9H2O/9Agua-BF3/gas CONF53_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498096
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 CONF53_orca
B	1.125369	-1.303718	-0.713184
F	0.871812	0.100289	-0.670931
F	0.676329	-1.784898	-1.944266
F	2.453286	-1.526168	-0.498174
O	0.334448	-1.986722	0.355086
H	-0.725125	-1.916294	0.283533
H	0.634386	-1.761106	1.301925
H	-0.542745	1.062002	-1.177842
H	0.564815	1.795845	2.083164
H	-2.368903	-1.581521	-3.303838
O	1.051903	-1.255103	2.685708
H	0.701461	-0.339771	2.785162
O	-2.106461	-1.713752	0.178484
H	-2.304387	-0.846975	0.626585
H	2.008504	-1.196082	2.737832
H	-2.306523	-1.580088	-0.762706
O	0.013605	1.226053	2.695547
H	-0.081040	1.712318	3.517302
O	-1.326223	1.603652	-1.362247
H	-1.810099	1.105935	-2.031030
O	-1.952860	-1.069030	-2.608695
H	-1.025498	-1.348872	-2.586388
O	-0.114223	3.992664	-0.669953
H	0.318440	4.415052	-1.412972
H	-0.683652	3.300171	-1.046182
O	-2.375679	0.711080	1.202149
H	-2.187621	1.226270	0.404442
H	-1.631154	0.890837	1.799983
O	1.471542	2.593114	1.033250
H	0.935802	3.184160	0.459098
H	1.825532	1.922688	0.441668

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	O5	1.494407
B1	F4	1.363480
B1	F3	1.395971
B1	F2	1.427344
O5	H7	1.018513
O5	H6	1.064319
H8	O19	0.970169
H9	O17	1.001753
H10	O21	0.958625
O11	H12	0.985157
O11	H15	0.959836
O13	H16	0.971457
O13	H14	0.995626
O17	H18	0.959527
O19	H20	0.963913
O21	H22	0.968922
O23	H25	0.972288
O23	H24	0.957959
O26	H28	0.971615
O26	H27	0.968051
O29	H30	0.982855
O29	H31	0.961639

Total SCF energy

	Value	Units
Total Energy	-1010.55687903	Eh
Nuclear Repulsion	1096.75608458	Eh
Electronic Energy	-2107.31296361	Eh
One Electron Energy	-3586.03263437	Eh
Two Electron Energy	1478.71967075	Eh
Potential Energy	-2015.00011572	Eh
Kinetic Energy	1004.44323669	Eh
Virial Ratio	2.00608660

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.73712	12.43886	-0.29825
y	13.40599	-12.26992	1.13607
z	7.72538	-8.36110	-0.63572
μ [Debye]			3.39474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55687903	Eh
Dispersion correction	-0.01346018	Eh
Final Single Point Energy	-1010.45949989	Eh
Nuclear Repulsion	1096.75608458	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF53_orca
B	1.125415	-1.304008	-0.711875
F	0.873019	0.100771	-0.669376
F	0.675973	-1.784591	-1.943433
F	2.452813	-1.528255	-0.497097
O	0.333259	-1.987181	0.355118
H	-0.726258	-1.916510	0.284319
H	0.633790	-1.762129	1.301660
H	-0.542652	1.062006	-1.176609
H	0.561066	1.797787	2.081089
H	-2.369708	-1.578248	-3.303698
O	1.054660	-1.255655	2.684952
H	0.703790	-0.340723	2.784718
O	-2.107256	-1.714852	0.178524
H	-2.305658	-0.847629	0.625945
H	2.011504	-1.194898	2.733993
H	-2.306628	-1.581673	-0.762941
O	0.014307	1.225775	2.695579
H	-0.082051	1.712897	3.516717
O	-1.325460	1.603816	-1.362583
H	-1.809216	1.105469	-2.031146
O	-1.951534	-1.065165	-2.609805
H	-1.026150	-1.351204	-2.584081
O	-0.114069	3.993463	-0.670792
H	0.321577	4.411091	-1.415376
H	-0.685451	3.300953	-1.044983
O	-2.376479	0.709983	1.202176
H	-2.189388	1.225267	0.404292
H	-1.631160	0.890094	1.799104
O	1.471347	2.594390	1.034679
H	0.935795	3.185860	0.460446
H	1.825857	1.924676	0.442730

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	O5	1.494226
B1	F4	1.363232
B1	F3	1.396314
B1	F2	1.427905
O5	H7	1.018287
O5	H6	1.064229
H8	O19	0.970017
H9	O17	1.001869
H10	O21	0.958964
O11	H12	0.984969
O11	H15	0.960024
O13	H16	0.971515
O13	H14	0.995804
O17	H18	0.959604
O19	H20	0.964026
O21	H22	0.968925
O23	H25	0.972659
O23	H24	0.958439
O26	H28	0.971732
O26	H27	0.968060
O29	H30	0.983055
O29	H31	0.961560

Total SCF energy

	Value	Units
Total Energy	-1010.55685644	Eh
Nuclear Repulsion	1096.67762455	Eh
Electronic Energy	-2107.23448099	Eh
One Electron Energy	-3585.87036524	Eh
Two Electron Energy	1478.63588425	Eh
Potential Energy	-2014.99474264	Eh
Kinetic Energy	1004.43788620	Eh
Virial Ratio	2.00609193

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.74322	12.43936	-0.30386
y	13.40532	-12.27571	1.12960
z	7.71473	-8.35095	-0.63622
μ [Debye]			3.38462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55685644	Eh
Dispersion correction	-0.01345926	Eh
Final Single Point Energy	-1010.45949112	Eh
Nuclear Repulsion	1096.67762455	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF53_orca
B	1.125061	-1.305097	-0.710322
F	0.874359	0.100570	-0.667008
F	0.674832	-1.784552	-1.942569
F	2.451782	-1.531615	-0.495740
O	0.331390	-1.988036	0.355337
H	-0.728150	-1.917171	0.285137
H	0.632928	-1.763567	1.301406
H	-0.541549	1.063404	-1.175148
H	0.564929	1.798271	2.083553
H	-2.368701	-1.573899	-3.305587
O	1.058457	-1.255576	2.683827
H	0.706859	-0.341154	2.783646
O	-2.108827	-1.716613	0.179641
H	-2.307247	-0.849199	0.627075
H	2.015578	-1.192250	2.727729
H	-2.308339	-1.583107	-0.761721
O	0.013101	1.226425	2.693787
H	-0.085332	1.711712	3.515835
O	-1.325059	1.603768	-1.361699
H	-1.806782	1.105241	-2.031724
O	-1.951153	-1.063759	-2.608876
H	-1.025468	-1.348932	-2.583713
O	-0.114413	3.994867	-0.672819
H	0.326420	4.405076	-1.419003
H	-0.686501	3.301321	-1.044732
O	-2.378287	0.708284	1.201857
H	-2.191897	1.223962	0.404083
H	-1.632233	0.888327	1.798053
O	1.470034	2.597461	1.035984
H	0.933694	3.188272	0.461643
H	1.825589	1.928467	0.443919

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	O5	1.493971
B1	F4	1.362918
B1	F3	1.396788
B1	F2	1.428505
O5	H7	1.018017
O5	H6	1.064225
H8	O19	0.969888
H9	O17	1.001952
H10	O21	0.959164
O11	H12	0.984760
O11	H15	0.960218
O13	H16	0.971489
O13	H14	0.995979
O17	H18	0.959664
O19	H20	0.964116
O21	H22	0.968942
O23	H25	0.972939
O23	H24	0.958851
O26	H28	0.971834
O26	H27	0.968044
O29	H30	0.983151
O29	H31	0.961516

Total SCF energy

	Value	Units
Total Energy	-1010.55684727	Eh
Nuclear Repulsion	1096.58342650	Eh
Electronic Energy	-2107.14027377	Eh
One Electron Energy	-3585.68135116	Eh
Two Electron Energy	1478.54107740	Eh
Potential Energy	-2014.99277300	Eh
Kinetic Energy	1004.43592574	Eh
Virial Ratio	2.00609389

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.73361	12.43657	-0.29704
y	13.41343	-12.28732	1.12611
z	7.69892	-8.33900	-0.64008
μ [Debye]			3.37787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55684727	Eh
Dispersion correction	-0.01345673	Eh
Final Single Point Energy	-1010.45949737	Eh
Nuclear Repulsion	1096.5834265	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF53_orca
B	1.124544	-1.306317	-0.710122
F	0.874714	0.099344	-0.665892
F	0.674218	-1.784624	-1.942839
F	2.451149	-1.533201	-0.495257
O	0.330543	-1.988654	0.355562
H	-0.729264	-1.917863	0.284888
H	0.632581	-1.764306	1.301400
H	-0.541062	1.063886	-1.173546
H	0.560986	1.799277	2.081865
H	-2.366894	-1.571553	-3.307240
O	1.061213	-1.255226	2.683144
H	0.708754	-0.341265	2.783355
O	-2.109854	-1.717290	0.180748
H	-2.308101	-0.849941	0.628356
H	2.018280	-1.190575	2.723759
H	-2.310023	-1.583460	-0.760344
O	0.012384	1.225859	2.693603
H	-0.086298	1.711316	3.515416
O	-1.324735	1.603965	-1.360565
H	-1.805738	1.104954	-2.030669
O	-1.951626	-1.064105	-2.607608
H	-1.024575	-1.345120	-2.584316
O	-0.113221	3.994560	-0.674554
H	0.328297	4.403012	-1.420733
H	-0.684704	3.300789	-1.046285
O	-2.379002	0.707250	1.202123
H	-2.192696	1.222799	0.404261
H	-1.632745	0.887302	1.797984
O	1.469091	2.599477	1.037262
H	0.933186	3.189701	0.462122
H	1.825687	1.930478	0.445725

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	O5	1.493889
B1	F4	1.362910
B1	F3	1.396840
B1	F2	1.428375
O5	H7	1.017924
O5	H6	1.064517
H8	O19	0.969951
H9	O17	1.001996
H10	O21	0.958872
O11	H12	0.984680
O11	H15	0.960108
O13	H16	0.971407
O13	H14	0.995966
O17	H18	0.959575
O19	H20	0.964062
O21	H22	0.968987
O23	H25	0.972674
O23	H24	0.958412
O26	H28	0.971786
O26	H27	0.968031
O29	H30	0.983028
O29	H31	0.961580

Total SCF energy

	Value	Units
Total Energy	-1010.55684231	Eh
Nuclear Repulsion	1096.55802068	Eh
Electronic Energy	-2107.11486299	Eh
One Electron Energy	-3585.62489174	Eh
Two Electron Energy	1478.51002875	Eh
Potential Energy	-2014.99472304	Eh
Kinetic Energy	1004.43788073	Eh
Virial Ratio	2.00609193

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.72900	12.43259	-0.29641
y	13.42601	-12.29544	1.13057
z	7.68955	-8.33714	-0.64759
μ [Debye]			3.39634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55684231	Eh
Dispersion correction	-0.01345629	Eh
Final Single Point Energy	-1010.45950214	Eh
Nuclear Repulsion	1096.55802068	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF53_orca
B	1.124544	-1.306317	-0.710122
F	0.874714	0.099344	-0.665892
F	0.674218	-1.784624	-1.942839
F	2.451149	-1.533201	-0.495257
O	0.330543	-1.988654	0.355562
H	-0.729264	-1.917863	0.284888
H	0.632581	-1.764306	1.301400
H	-0.541062	1.063886	-1.173546
H	0.560986	1.799277	2.081865
H	-2.366894	-1.571553	-3.307240
O	1.061213	-1.255226	2.683144
H	0.708754	-0.341265	2.783355
O	-2.109854	-1.717290	0.180748
H	-2.308101	-0.849941	0.628356
H	2.018280	-1.190575	2.723759
H	-2.310023	-1.583460	-0.760344
O	0.012384	1.225859	2.693603
H	-0.086298	1.711316	3.515416
O	-1.324735	1.603965	-1.360565
H	-1.805738	1.104954	-2.030669
O	-1.951626	-1.064105	-2.607608
H	-1.024575	-1.345120	-2.584316
O	-0.113221	3.994560	-0.674554
H	0.328297	4.403012	-1.420733
H	-0.684704	3.300789	-1.046285
O	-2.379002	0.707250	1.202123
H	-2.192696	1.222799	0.404261
H	-1.632745	0.887302	1.797984
O	1.469091	2.599477	1.037262
H	0.933186	3.189701	0.462122
H	1.825687	1.930478	0.445725

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	O5	1.493889
B1	F4	1.362910
B1	F3	1.396840
B1	F2	1.428375
O5	H7	1.017924
O5	H6	1.064517
H8	O19	0.969951
H9	O17	1.001996
H10	O21	0.958872
O11	H12	0.984680
O11	H15	0.960108
O13	H16	0.971407
O13	H14	0.995966
O17	H18	0.959575
O19	H20	0.964062
O21	H22	0.968987
O23	H25	0.972674
O23	H24	0.958412
O26	H28	0.971786
O26	H27	0.968031
O29	H30	0.983028
O29	H31	0.961580

Total SCF energy

	Value	Units
Total Energy	-1010.55684831	Eh
Nuclear Repulsion	1096.55802068	Eh
Electronic Energy	-2107.11486898	Eh
One Electron Energy	-3585.62531833	Eh
Two Electron Energy	1478.51044934	Eh
Potential Energy	-2014.99511246	Eh
Kinetic Energy	1004.43826415	Eh
Virial Ratio	2.00609155

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.72900	12.43258	-0.29642
y	13.42601	-12.29548	1.13053
z	7.68955	-8.33710	-0.64755
μ [Debye]			3.39621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55684831	Eh
Dispersion correction	-0.01345629	Eh
Final Single Point Energy	-1010.45950814	Eh
Nuclear Repulsion	1096.55802068	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