/5H2O/5H2O-BF3/water CONF24

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF24_orca
H	1.226808	-0.416878	0.301796
O	1.099166	2.498968	-0.384474
H	0.347122	2.921935	-0.866592
O	1.107543	-3.600710	0.845561
H	0.723653	-3.837438	1.697759
H	1.046729	2.845326	0.514642
H	0.358215	-3.273537	0.332609
O	0.534150	0.065139	-0.292297
H	0.759566	1.082908	-0.313243
O	-1.062017	3.453659	-1.683120
H	-0.854671	3.385904	-2.622636
H	-1.614672	2.682754	-1.504261
O	2.200169	-1.148547	1.160694
H	1.997075	-0.883347	2.069453
H	1.887535	-2.084310	1.093762
B	-0.898227	-0.305048	-0.038558
F	-1.045578	-1.652725	-0.359746
F	-1.237989	-0.096797	1.291254
F	-1.689450	0.482650	-0.868620

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.032018
O2	H6	0.964947
O2	H3	0.988387
O4	H5	0.964185
O4	H7	0.965222
O8	H9	1.042643
O8	B16	1.501042
O10	H12	0.965253
O10	H11	0.964507
O13	H14	0.968205
O13	H15	0.988874
B16	F19	1.391224
B16	F17	1.393236
B16	F18	1.388239

Solvation input


CPCM Dielectric	-0.06234577Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43861266	Eh
Nuclear Repulsion	545.84897287	Eh
Electronic Energy	-1251.28758553	Eh
One Electron Energy	-2066.17429217	Eh
Two Electron Energy	814.88670664	Eh
Potential Energy	-1406.54016571	Eh
Kinetic Energy	701.10155305	Eh
Virial Ratio	2.00618606

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.57668	-9.75705	0.81963
y	3.87021	-3.17793	0.69228
z	0.78186	0.20591	0.98778
μ [Debye]			3.70680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43861266	Eh
Dispersion correction	-0.00645162	Eh
Final Single Point Energy	-705.38238236	Eh
CPCM Dielectric	-0.06234577	Eh
Nuclear Repulsion	545.84897287	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF24_orca
H	1.224620	-0.416975	0.302889
O	1.096539	2.500127	-0.379488
H	0.346389	2.923806	-0.864689
O	1.111296	-3.600366	0.840556
H	0.731394	-3.839090	1.692951
H	1.044807	2.850659	0.517382
H	0.357657	-3.283743	0.329030
O	0.531911	0.064546	-0.293388
H	0.756559	1.082206	-0.313001
O	-1.056259	3.452661	-1.688288
H	-0.847623	3.389638	-2.626636
H	-1.614277	2.685141	-1.518670
O	2.197437	-1.148739	1.161448
H	2.001371	-0.882317	2.067662
H	1.881543	-2.082959	1.099155
B	-0.900034	-0.305968	-0.035222
F	-1.051241	-1.654557	-0.355656
F	-1.228659	-0.096189	1.297954
F	-1.698303	0.482032	-0.860007

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.033080
O2	H6	0.964326
O2	H3	0.988761
O4	H5	0.963271
O4	H7	0.964303
O8	H9	1.042345
O8	B16	1.501465
O10	H12	0.963972
O10	H11	0.963326
O13	H14	0.964700
O13	H15	0.988148
B16	F19	1.392281
B16	F17	1.394358
B16	F18	1.389014

Solvation input


CPCM Dielectric	-0.06230371Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43850248	Eh
Nuclear Repulsion	545.71662570	Eh
Electronic Energy	-1251.15512818	Eh
One Electron Energy	-2065.92950202	Eh
Two Electron Energy	814.77437384	Eh
Potential Energy	-1406.55041261	Eh
Kinetic Energy	701.11191013	Eh
Virial Ratio	2.00617104

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.59073	-9.76879	0.82195
y	3.87721	-3.18422	0.69299
z	0.73392	0.23636	0.97028
μ [Debye]			3.68102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43850248	Eh
Dispersion correction	-0.00644648	Eh
Final Single Point Energy	-705.38241705	Eh
CPCM Dielectric	-0.06230371	Eh
Nuclear Repulsion	545.7166257	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF24_orca
H	1.220259	-0.416314	0.306600
O	1.090779	2.502587	-0.374519
H	0.341358	2.925935	-0.862100
O	1.118302	-3.604267	0.837029
H	0.739922	-3.842050	1.689783
H	1.040330	2.856317	0.520746
H	0.362899	-3.292610	0.325915
O	0.528069	0.064347	-0.292893
H	0.752141	1.081397	-0.310182
O	-1.048738	3.455164	-1.698774
H	-0.836798	3.392355	-2.635881
H	-1.609016	2.688912	-1.534397
O	2.193586	-1.148177	1.160430
H	2.000369	-0.890421	2.068039
H	1.882655	-2.083418	1.090195
B	-0.903353	-0.304946	-0.027508
F	-1.058131	-1.654450	-0.346260
F	-1.223142	-0.091987	1.308349
F	-1.706368	0.481548	-0.850597

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.034192
O2	H6	0.963934
O2	H3	0.989237
O4	H5	0.962757
O4	H7	0.963847
O8	H9	1.041584
O8	B16	1.501924
O10	H12	0.963366
O10	H11	0.962826
O13	H14	0.963081
O13	H15	0.988072
B16	F19	1.393155
B16	F17	1.395249
B16	F18	1.390011

Solvation input


CPCM Dielectric	-0.06231216Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43836274	Eh
Nuclear Repulsion	545.44062055	Eh
Electronic Energy	-1250.87898329	Eh
One Electron Energy	-2065.38623326	Eh
Two Electron Energy	814.50724998	Eh
Potential Energy	-1406.54797464	Eh
Kinetic Energy	701.10961191	Eh
Virial Ratio	2.00617414

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.61994	-9.78716	0.83278
y	3.86328	-3.18383	0.67945
z	0.65807	0.29473	0.95281
μ [Debye]			3.65084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43836274	Eh
Dispersion correction	-0.00644002	Eh
Final Single Point Energy	-705.38242303	Eh
CPCM Dielectric	-0.06231216	Eh
Nuclear Repulsion	545.44062055	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF24_orca
H	1.220259	-0.416314	0.306600
O	1.090779	2.502587	-0.374519
H	0.341358	2.925935	-0.862100
O	1.118302	-3.604267	0.837029
H	0.739922	-3.842050	1.689783
H	1.040330	2.856317	0.520746
H	0.362899	-3.292610	0.325915
O	0.528069	0.064347	-0.292893
H	0.752141	1.081397	-0.310182
O	-1.048738	3.455164	-1.698774
H	-0.836798	3.392355	-2.635881
H	-1.609016	2.688912	-1.534397
O	2.193586	-1.148177	1.160430
H	2.000369	-0.890421	2.068039
H	1.882655	-2.083418	1.090195
B	-0.903353	-0.304946	-0.027508
F	-1.058131	-1.654450	-0.346260
F	-1.223142	-0.091987	1.308349
F	-1.706368	0.481548	-0.850597

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.034192
O2	H6	0.963934
O2	H3	0.989237
O4	H5	0.962757
O4	H7	0.963847
O8	H9	1.041584
O8	B16	1.501924
O10	H12	0.963366
O10	H11	0.962826
O13	H14	0.963081
O13	H15	0.988072
B16	F19	1.393155
B16	F17	1.395249
B16	F18	1.390011

Solvation input


CPCM Dielectric	-0.06231401Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43836413	Eh
Nuclear Repulsion	545.44062055	Eh
Electronic Energy	-1250.87898468	Eh
One Electron Energy	-2065.38649565	Eh
Two Electron Energy	814.50751097	Eh
Potential Energy	-1406.54813099	Eh
Kinetic Energy	701.10976685	Eh
Virial Ratio	2.00617392

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.61994	-9.78705	0.83289
y	3.86328	-3.18397	0.67931
z	0.65807	0.29503	0.95310
μ [Debye]			3.65133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43836413	Eh
Dispersion correction	-0.00644002	Eh
Final Single Point Energy	-705.38242443	Eh
CPCM Dielectric	-0.06231401	Eh
Nuclear Repulsion	545.44062055	Eh

Report data

This HTML file

Title:	/5H2O/5H2O-BF3/water CONF24_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495489
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10BF3O5
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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results