/9H2O/7H2O-OH-H3O-BF3/gas CONF15

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF15_orca
B	0.420558	-1.505268	0.643367
F	-0.095793	-0.295860	0.183730
F	0.147953	-1.627775	2.023312
F	-0.200276	-2.570734	-0.028695
O	1.861686	-1.448667	0.384512
H	2.302207	-2.267975	0.621937
H	-2.438811	0.910509	0.938834
H	2.715911	-0.584507	-2.645210
O	-2.266948	1.693450	0.370146
H	-1.946888	1.354418	-1.023165
O	0.525841	2.659679	0.861009
H	1.100247	2.006475	1.328660
H	-1.447805	2.081425	0.715554
H	0.772491	3.523407	1.197327
O	1.925322	-0.370578	-2.146888
H	2.021307	-0.780492	-1.260886
O	0.721449	2.189777	-1.840566
H	0.766826	2.425504	-0.889731
H	1.285828	1.403968	-1.951047
O	-2.617965	-0.497086	2.008558
H	-1.725912	-0.818099	2.194815
H	-3.042905	-1.229165	1.554935
O	-0.835246	-1.155611	-2.628375
H	-0.914353	-1.764030	-1.883550
H	0.121156	-0.992314	-2.682356
O	-1.594739	1.238855	-2.001058
H	-0.656790	1.695216	-2.009936
H	-1.412621	0.263618	-2.213695
O	2.155188	0.899821	2.103259
H	1.659787	0.487002	2.815700
H	2.281371	0.170927	1.474846

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	1.411938
B1	O5	1.465285
B1	F2	1.393037
B1	F4	1.404393
O5	H6	0.960049
H7	O9	0.982822
H8	O15	0.958708
O9	H13	0.969962
H10	O26	1.045772
O11	H12	0.987580
O11	H14	0.959152
O15	H16	0.980939
O17	H18	0.980670
O17	H19	0.973769
O20	H21	0.966178
O20	H22	0.960358
O23	H25	0.971743
O23	H24	0.964985
O26	H28	1.014627
O26	H27	1.043117
O29	H30	0.960944
O29	H31	0.970624

Total SCF energy

	Value	Units
Total Energy	-1010.56184268	Eh
Nuclear Repulsion	1125.81675322	Eh
Electronic Energy	-2136.37859590	Eh
One Electron Energy	-3644.80828485	Eh
Two Electron Energy	1508.42968895	Eh
Potential Energy	-2014.92978075	Eh
Kinetic Energy	1004.36793807	Eh
Virial Ratio	2.00616697

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.10029	0.47309	1.57339
y	13.38498	-13.56013	-0.17515
z	-5.93869	6.13817	0.19948
μ [Debye]			4.05575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56184268	Eh
Dispersion correction	-0.01391595	Eh
Final Single Point Energy	-1010.46177174	Eh
Nuclear Repulsion	1125.81675322	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF15_orca
B	0.420135	-1.504862	0.642864
F	-0.096602	-0.295593	0.184008
F	0.147813	-1.628948	2.022378
F	-0.199987	-2.570306	-0.030001
O	1.861623	-1.446686	0.383771
H	2.303352	-2.265417	0.621200
H	-2.438959	0.910834	0.938009
H	2.715387	-0.584165	-2.645024
O	-2.267387	1.694193	0.369880
H	-1.944753	1.353195	-1.021625
O	0.525617	2.659215	0.861178
H	1.099198	2.006337	1.330310
H	-1.448064	2.081752	0.715432
H	0.771593	3.523090	1.197676
O	1.925595	-0.368354	-2.146519
H	2.018557	-0.783077	-1.262243
O	0.722279	2.189917	-1.841632
H	0.767351	2.425658	-0.890841
H	1.286567	1.403878	-1.952007
O	-2.617150	-0.496407	2.010155
H	-1.726019	-0.818721	2.192514
H	-3.044911	-1.227445	1.559857
O	-0.834451	-1.156580	-2.628274
H	-0.912920	-1.764848	-1.883193
H	0.121892	-0.992674	-2.682469
O	-1.593721	1.238513	-2.000084
H	-0.655828	1.694693	-2.009911
H	-1.412289	0.263550	-2.214288
O	2.154390	0.898986	2.103583
H	1.659580	0.486541	2.816646
H	2.279990	0.169818	1.475335

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	1.411600
B1	O5	1.465743
B1	F2	1.392802
B1	F4	1.404446
O5	H6	0.960113
H7	O9	0.982781
H8	O15	0.958568
O9	H13	0.969999
H10	O26	1.045829
O11	H12	0.987588
O11	H14	0.959174
O15	H16	0.981112
O17	H18	0.980617
O17	H19	0.973890
O20	H21	0.965016
O20	H22	0.959252
O23	H25	0.971799
O23	H24	0.965035
O26	H28	1.014571
O26	H27	1.042996
O29	H30	0.960941
O29	H31	0.970648

Total SCF energy

	Value	Units
Total Energy	-1010.56188837	Eh
Nuclear Repulsion	1125.90293118	Eh
Electronic Energy	-2136.46481955	Eh
One Electron Energy	-3644.97341718	Eh
Two Electron Energy	1508.50859763	Eh
Potential Energy	-2014.93407419	Eh
Kinetic Energy	1004.37218583	Eh
Virial Ratio	2.00616276

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.09903	0.47005	1.56908
y	13.37994	-13.56099	-0.18105
z	-5.93328	6.13459	0.20131
μ [Debye]			4.04723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56188837	Eh
Dispersion correction	-0.01391794	Eh
Final Single Point Energy	-1010.46177422	Eh
Nuclear Repulsion	1125.90293118	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF15_orca
B	0.420135	-1.504862	0.642864
F	-0.096602	-0.295593	0.184008
F	0.147813	-1.628948	2.022378
F	-0.199987	-2.570306	-0.030001
O	1.861623	-1.446686	0.383771
H	2.303352	-2.265417	0.621200
H	-2.438959	0.910834	0.938009
H	2.715387	-0.584165	-2.645024
O	-2.267387	1.694193	0.369880
H	-1.944753	1.353195	-1.021625
O	0.525617	2.659215	0.861178
H	1.099198	2.006337	1.330310
H	-1.448064	2.081752	0.715432
H	0.771593	3.523090	1.197676
O	1.925595	-0.368354	-2.146519
H	2.018557	-0.783077	-1.262243
O	0.722279	2.189917	-1.841632
H	0.767351	2.425658	-0.890841
H	1.286567	1.403878	-1.952007
O	-2.617150	-0.496407	2.010155
H	-1.726019	-0.818721	2.192514
H	-3.044911	-1.227445	1.559857
O	-0.834451	-1.156580	-2.628274
H	-0.912920	-1.764848	-1.883193
H	0.121892	-0.992674	-2.682469
O	-1.593721	1.238513	-2.000084
H	-0.655828	1.694693	-2.009911
H	-1.412289	0.263550	-2.214288
O	2.154390	0.898986	2.103583
H	1.659580	0.486541	2.816646
H	2.279990	0.169818	1.475335

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	1.411600
B1	O5	1.465743
B1	F2	1.392802
B1	F4	1.404446
O5	H6	0.960113
H7	O9	0.982781
H8	O15	0.958568
O9	H13	0.969999
H10	O26	1.045829
O11	H12	0.987588
O11	H14	0.959174
O15	H16	0.981112
O17	H18	0.980617
O17	H19	0.973890
O20	H21	0.965016
O20	H22	0.959252
O23	H25	0.971799
O23	H24	0.965035
O26	H28	1.014571
O26	H27	1.042996
O29	H30	0.960941
O29	H31	0.970648

Total SCF energy

	Value	Units
Total Energy	-1010.56189770	Eh
Nuclear Repulsion	1125.90293118	Eh
Electronic Energy	-2136.46482888	Eh
One Electron Energy	-3644.97386138	Eh
Two Electron Energy	1508.50903250	Eh
Potential Energy	-2014.93468104	Eh
Kinetic Energy	1004.37278334	Eh
Virial Ratio	2.00616217

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.09903	0.47014	1.56917
y	13.37994	-13.56097	-0.18103
z	-5.93328	6.13456	0.20129
μ [Debye]			4.04744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5618977	Eh
Dispersion correction	-0.01391794	Eh
Final Single Point Energy	-1010.46178355	Eh
Nuclear Repulsion	1125.90293118	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF15_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497674
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 )

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