/9H2O/9Agua-BF3/water CONF76

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF76_orca
B	1.611765	0.986903	0.373956
F	0.893067	2.045045	0.935362
F	2.964843	1.112526	0.663128
F	1.129634	-0.226378	0.868683
O	1.449531	1.062713	-1.110558
H	0.453804	1.080148	-1.486939
H	1.949831	0.314446	-1.617704
H	-0.589396	-1.627048	2.236907
H	0.159982	-2.450566	-1.586133
H	-1.933553	-2.040778	-2.551327
O	2.595836	-0.826361	-2.325575
H	2.066245	-1.608029	-2.016204
O	-0.828270	1.049091	-2.058693
H	-1.031757	0.090273	-2.134904
H	3.470883	-0.944682	-1.939217
H	-1.463666	1.373054	-1.371748
O	1.057575	-2.814926	-1.429666
H	1.174794	-2.755547	-0.476058
O	-1.460937	-1.354760	2.545838
H	-1.339856	-0.413219	2.804932
O	-1.368786	-1.636132	-1.884435
H	-1.934151	-1.528768	-1.082527
O	-2.572466	1.676338	-0.106203
H	-2.748925	0.735797	0.106199
H	-2.020274	1.991907	0.616199
O	-2.824514	-1.040037	0.289635
H	-3.704012	-1.419391	0.388262
H	-2.347768	-1.213228	1.142521
O	-1.087294	1.279251	3.151747
H	-0.519902	1.301010	3.931600
H	-0.511103	1.565972	2.431610

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	1.389324
B1	O5	1.495276
B1	F2	1.396914
B1	F4	1.396158
O5	H7	1.033151
O5	H6	1.064631
H8	O19	0.963931
H9	O17	0.981281
H10	O21	0.963040
O11	H15	0.963836
O11	H12	0.993570
O13	H14	0.983131
O13	H16	0.990239
O17	H18	0.962619
O19	H20	0.984017
O21	H22	0.987026
O23	H25	0.962478
O23	H24	0.980240
O26	H28	0.992319
O26	H27	0.962888
O29	H31	0.965817
O29	H30	0.964665

Solvation input


CPCM Dielectric	-0.08591980Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60480295	Eh
Nuclear Repulsion	1082.39950722	Eh
Electronic Energy	-2093.00431017	Eh
One Electron Energy	-3557.14237441	Eh
Two Electron Energy	1464.13806424	Eh
Potential Energy	-2014.92300433	Eh
Kinetic Energy	1004.31820138	Eh
Virial Ratio	2.00625957

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.31888	15.30861	-2.01027
y	-11.58358	8.91612	-2.66746
z	-5.14016	5.85045	0.71029
μ [Debye]			8.67981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60480295	Eh
Dispersion correction	-0.01301684	Eh
Final Single Point Energy	-1010.51367016	Eh
CPCM Dielectric	-0.0859198	Eh
Nuclear Repulsion	1082.39950722	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF76_orca
B	1.616280	0.987024	0.373576
F	0.899425	2.047397	0.935156
F	2.969317	1.111149	0.659873
F	1.133752	-0.224981	0.869525
O	1.450543	1.061887	-1.110456
H	0.454573	1.081146	-1.487007
H	1.950113	0.313277	-1.617924
H	-0.590500	-1.628441	2.235451
H	0.160073	-2.451719	-1.587373
H	-1.933475	-2.038821	-2.552469
O	2.595559	-0.827230	-2.325533
H	2.066013	-1.608490	-2.015322
O	-0.826884	1.050130	-2.058158
H	-1.030573	0.091223	-2.134541
H	3.470818	-0.945131	-1.939480
H	-1.463403	1.374200	-1.372146
O	1.057751	-2.815509	-1.430178
H	1.173791	-2.758663	-0.476212
O	-1.460371	-1.355465	2.545058
H	-1.337168	-0.414850	2.804320
O	-1.369064	-1.635313	-1.884695
H	-1.934707	-1.529156	-1.083002
O	-2.578687	1.675531	-0.111174
H	-2.753879	0.735251	0.102668
H	-2.031722	1.993077	0.613983
O	-2.825580	-1.040847	0.290345
H	-3.704278	-1.421015	0.390968
H	-2.347188	-1.213669	1.142839
O	-1.086082	1.277856	3.155107
H	-0.523576	1.303746	3.936243
H	-0.509743	1.570981	2.439243

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	1.388554
B1	O5	1.495134
B1	F2	1.397728
B1	F4	1.395620
O5	H7	1.033204
O5	H6	1.064950
H8	O19	0.962833
H9	O17	0.981264
H10	O21	0.962964
O11	H15	0.963855
O11	H12	0.993487
O13	H14	0.983273
O13	H16	0.990349
O17	H18	0.962677
O19	H20	0.983439
O21	H22	0.986880
O23	H25	0.962216
O23	H24	0.980075
O26	H28	0.992710
O26	H27	0.962685
O29	H31	0.964650
O29	H30	0.962942

Solvation input


CPCM Dielectric	-0.08588756Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60466939	Eh
Nuclear Repulsion	1081.97004576	Eh
Electronic Energy	-2092.57471515	Eh
One Electron Energy	-3556.30410029	Eh
Two Electron Energy	1463.72938514	Eh
Potential Energy	-2014.93443582	Eh
Kinetic Energy	1004.32976643	Eh
Virial Ratio	2.00624785

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.36651	15.34350	-2.02301
y	-11.58336	8.91917	-2.66419
z	-5.12846	5.84823	0.71977
μ [Debye]			8.69747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60466939	Eh
Dispersion correction	-0.0130002	Eh
Final Single Point Energy	-1010.51368911	Eh
CPCM Dielectric	-0.08588756	Eh
Nuclear Repulsion	1081.97004576	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF76_orca
B	1.616280	0.987024	0.373576
F	0.899425	2.047397	0.935156
F	2.969317	1.111149	0.659873
F	1.133752	-0.224981	0.869525
O	1.450543	1.061887	-1.110456
H	0.454573	1.081146	-1.487007
H	1.950113	0.313277	-1.617924
H	-0.590500	-1.628441	2.235451
H	0.160073	-2.451719	-1.587373
H	-1.933475	-2.038821	-2.552469
O	2.595559	-0.827230	-2.325533
H	2.066013	-1.608490	-2.015322
O	-0.826884	1.050130	-2.058158
H	-1.030573	0.091223	-2.134541
H	3.470818	-0.945131	-1.939480
H	-1.463403	1.374200	-1.372146
O	1.057751	-2.815509	-1.430178
H	1.173791	-2.758663	-0.476212
O	-1.460371	-1.355465	2.545058
H	-1.337168	-0.414850	2.804320
O	-1.369064	-1.635313	-1.884695
H	-1.934707	-1.529156	-1.083002
O	-2.578687	1.675531	-0.111174
H	-2.753879	0.735251	0.102668
H	-2.031722	1.993077	0.613983
O	-2.825580	-1.040847	0.290345
H	-3.704278	-1.421015	0.390968
H	-2.347188	-1.213669	1.142839
O	-1.086082	1.277856	3.155107
H	-0.523576	1.303746	3.936243
H	-0.509743	1.570981	2.439243

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	1.388554
B1	O5	1.495134
B1	F2	1.397728
B1	F4	1.395620
O5	H7	1.033204
O5	H6	1.064950
H8	O19	0.962833
H9	O17	0.981264
H10	O21	0.962964
O11	H15	0.963855
O11	H12	0.993487
O13	H14	0.983273
O13	H16	0.990349
O17	H18	0.962677
O19	H20	0.983439
O21	H22	0.986880
O23	H25	0.962216
O23	H24	0.980075
O26	H28	0.992710
O26	H27	0.962685
O29	H31	0.964650
O29	H30	0.962942

Solvation input


CPCM Dielectric	-0.08588755Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60463952	Eh
Nuclear Repulsion	1081.97004576	Eh
Electronic Energy	-2092.57468528	Eh
One Electron Energy	-3556.30255198	Eh
Two Electron Energy	1463.72786670	Eh
Potential Energy	-2014.93240588	Eh
Kinetic Energy	1004.32776636	Eh
Virial Ratio	2.00624983

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.36651	15.34370	-2.02281
y	-11.58336	8.91898	-2.66438
z	-5.12846	5.84833	0.71986
μ [Debye]			8.69759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60463952	Eh
Dispersion correction	-0.0130002	Eh
Final Single Point Energy	-1010.51365924	Eh
CPCM Dielectric	-0.08588755	Eh
Nuclear Repulsion	1081.97004576	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF76_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498055
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 )

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