/7H2O/7H2O-BF3/gas CONF19

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF19_orca
O	0.941222	1.940812	0.697682
H	1.753887	1.241145	0.576195
H	0.724673	2.314940	-0.226065
H	2.759662	0.190682	-0.644395
O	-0.219999	-1.696309	2.719566
H	-0.583613	-0.898473	2.301187
O	-1.140768	0.498939	1.167414
H	0.120880	1.413461	0.972272
H	-0.875261	-2.377306	2.552771
H	-1.877628	0.955856	1.584413
O	2.735500	0.315007	0.313462
H	2.500627	-0.582693	0.695168
O	1.974241	-2.034265	1.172502
H	1.241141	-1.948430	1.824931
H	1.564332	-2.464867	0.418953
O	0.324049	2.576440	-1.711940
H	0.751341	1.830861	-2.172719
H	-0.615734	2.359081	-1.741276
O	1.369806	0.064015	-2.356843
H	1.392887	-0.355985	-3.218565
H	0.668261	-0.377291	-1.849940
B	-1.584038	-0.177794	-0.084015
F	-0.456139	-0.909621	-0.540812
F	-2.637284	-1.020484	0.172634
F	-1.925498	0.770085	-1.053395

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.079221
O1	H3	1.019889
O1	H8	1.013143
H4	O11	0.966194
O5	H6	0.971493
O5	H9	0.959659
O7	H10	0.962094
O7	B22	1.490144
O11	H12	1.003359
O13	H14	0.985123
O13	H15	0.959833
O16	H18	0.965038
O16	H17	0.975081
O19	H21	0.971528
O19	H20	0.958904
B22	F23	1.419997
B22	F24	1.373070
B22	F25	1.398130

Total SCF energy

	Value	Units
Total Energy	-857.98263352	Eh
Nuclear Repulsion	828.75016403	Eh
Electronic Energy	-1686.73279754	Eh
One Electron Energy	-2840.39495522	Eh
Two Electron Energy	1153.66215768	Eh
Potential Energy	-1710.76302075	Eh
Kinetic Energy	852.78038723	Eh
Virial Ratio	2.00610034

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.22964	-15.07758	0.15206
y	2.25504	-2.47199	-0.21695
z	2.15698	-3.07592	-0.91894
μ [Debye]			2.43089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98263352	Eh
Dispersion correction	-0.01072418	Eh
Final Single Point Energy	-857.9017881	Eh
Nuclear Repulsion	828.75016403	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF19_orca
O	0.941208	1.940997	0.697799
H	1.752939	1.240208	0.576703
H	0.725463	2.314850	-0.226294
H	2.759992	0.190787	-0.644415
O	-0.219943	-1.696199	2.719782
H	-0.583859	-0.898220	2.301867
O	-1.140560	0.498772	1.167490
H	0.120223	1.414598	0.972248
H	-0.875012	-2.377427	2.552370
H	-1.877779	0.954692	1.584954
O	2.735058	0.314813	0.313441
H	2.500389	-0.582976	0.695030
O	1.974449	-2.034348	1.173242
H	1.241574	-1.948717	1.825957
H	1.564468	-2.465207	0.419833
O	0.323420	2.576271	-1.711597
H	0.751505	1.831667	-2.173204
H	-0.616206	2.358137	-1.741021
O	1.369753	0.064438	-2.358429
H	1.393307	-0.355986	-3.219980
H	0.669708	-0.378460	-1.850908
B	-1.583981	-0.177309	-0.084046
F	-0.456391	-0.908992	-0.541503
F	-2.637512	-1.019853	0.172480
F	-1.925660	0.771273	-1.052604

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.079202
O1	H3	1.019931
O1	H8	1.013131
H4	O11	0.966174
O5	H6	0.971524
O5	H9	0.959799
O7	H10	0.962097
O7	B22	1.489983
O11	H12	1.003347
O13	H14	0.985127
O13	H15	0.959869
O16	H18	0.965062
O16	H17	0.975076
O19	H21	0.971493
O19	H20	0.958948
B22	F23	1.419889
B22	F24	1.373176
B22	F25	1.398090

Total SCF energy

	Value	Units
Total Energy	-857.98260908	Eh
Nuclear Repulsion	828.71876816	Eh
Electronic Energy	-1686.70137724	Eh
One Electron Energy	-2840.33480477	Eh
Two Electron Energy	1153.63342753	Eh
Potential Energy	-1710.76277038	Eh
Kinetic Energy	852.78016130	Eh
Virial Ratio	2.00610057

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.23241	-15.07741	0.15500
y	2.24704	-2.46738	-0.22035
z	2.15740	-3.07603	-0.91864
μ [Debye]			2.43332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98260908	Eh
Dispersion correction	-0.0107225	Eh
Final Single Point Energy	-857.90177353	Eh
Nuclear Repulsion	828.71876816	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF19_orca
O	0.941047	1.941178	0.698021
H	1.753023	1.240816	0.576099
H	0.724529	2.314964	-0.226002
H	2.759552	0.190240	-0.644740
O	-0.219863	-1.696149	2.720084
H	-0.583625	-0.898218	2.301859
O	-1.140584	0.498718	1.167590
H	0.120586	1.414198	0.972833
H	-0.874938	-2.377463	2.552370
H	-1.878139	0.953916	1.585252
O	2.734399	0.314539	0.313045
H	2.499501	-0.582923	0.695267
O	1.974795	-2.034517	1.174100
H	1.241977	-1.948856	1.826881
H	1.564836	-2.465609	0.420773
O	0.323748	2.575962	-1.711450
H	0.751477	1.831233	-2.173105
H	-0.616048	2.358472	-1.740865
O	1.371575	0.063436	-2.359072
H	1.393779	-0.355506	-3.221440
H	0.669340	-0.377446	-1.852925
B	-1.584010	-0.176963	-0.083958
F	-0.456605	-0.908423	-0.541844
F	-2.637674	-1.019567	0.172588
F	-1.926124	0.771777	-1.052165

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.079202
O1	H3	1.020007
O1	H8	1.013107
H4	O11	0.966144
O5	H6	0.971560
O5	H9	0.959917
O7	H10	0.962099
O7	B22	1.489813
O11	H12	1.003349
O13	H14	0.985131
O13	H15	0.959900
O16	H18	0.965082
O16	H17	0.975038
O19	H21	0.971440
O19	H20	0.959002
B22	F23	1.419766
B22	F24	1.373319
B22	F25	1.398061

Total SCF energy

	Value	Units
Total Energy	-857.98259997	Eh
Nuclear Repulsion	828.67559003	Eh
Electronic Energy	-1686.65819000	Eh
One Electron Energy	-2840.24858303	Eh
Two Electron Energy	1153.59039303	Eh
Potential Energy	-1710.76240607	Eh
Kinetic Energy	852.77980610	Eh
Virial Ratio	2.00610098

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.23190	-15.07912	0.15278
y	2.24516	-2.46291	-0.21775
z	2.15565	-3.07639	-0.92074
μ [Debye]			2.43604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98259997	Eh
Dispersion correction	-0.01072118	Eh
Final Single Point Energy	-857.90177564	Eh
Nuclear Repulsion	828.67559003	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF19_orca
O	0.941047	1.941178	0.698021
H	1.753023	1.240816	0.576099
H	0.724529	2.314964	-0.226002
H	2.759552	0.190240	-0.644740
O	-0.219863	-1.696149	2.720084
H	-0.583625	-0.898218	2.301859
O	-1.140584	0.498718	1.167590
H	0.120586	1.414198	0.972833
H	-0.874938	-2.377463	2.552370
H	-1.878139	0.953916	1.585252
O	2.734399	0.314539	0.313045
H	2.499501	-0.582923	0.695267
O	1.974795	-2.034517	1.174100
H	1.241977	-1.948856	1.826881
H	1.564836	-2.465609	0.420773
O	0.323748	2.575962	-1.711450
H	0.751477	1.831233	-2.173105
H	-0.616048	2.358472	-1.740865
O	1.371575	0.063436	-2.359072
H	1.393779	-0.355506	-3.221440
H	0.669340	-0.377446	-1.852925
B	-1.584010	-0.176963	-0.083958
F	-0.456605	-0.908423	-0.541844
F	-2.637674	-1.019567	0.172588
F	-1.926124	0.771777	-1.052165

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.079202
O1	H3	1.020007
O1	H8	1.013107
H4	O11	0.966144
O5	H6	0.971560
O5	H9	0.959917
O7	H10	0.962099
O7	B22	1.489813
O11	H12	1.003349
O13	H14	0.985131
O13	H15	0.959900
O16	H18	0.965082
O16	H17	0.975038
O19	H21	0.971440
O19	H20	0.959002
B22	F23	1.419766
B22	F24	1.373319
B22	F25	1.398061

Total SCF energy

	Value	Units
Total Energy	-857.98261533	Eh
Nuclear Repulsion	828.67559003	Eh
Electronic Energy	-1686.65820536	Eh
One Electron Energy	-2840.24870588	Eh
Two Electron Energy	1153.59050052	Eh
Potential Energy	-1710.76273604	Eh
Kinetic Energy	852.78012071	Eh
Virial Ratio	2.00610063

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.23190	-15.07874	0.15315
y	2.24516	-2.46287	-0.21771
z	2.15565	-3.07639	-0.92074
μ [Debye]			2.43616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98261533	Eh
Dispersion correction	-0.01072118	Eh
Final Single Point Energy	-857.901791	Eh
Nuclear Repulsion	828.67559003	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/gas CONF19_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496529
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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 )

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