/9H2O/9Agua-BF3/water CONF35

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF35_orca
B	-0.918969	-0.808220	1.155481
F	-2.026867	-1.498811	0.686791
F	-0.980033	-0.740461	2.556952
F	0.262169	-1.461398	0.790731
O	-0.939719	0.574773	0.614010
H	-1.429701	0.719261	-0.294679
H	0.016104	1.059828	0.531613
H	0.245175	0.142930	3.753248
H	-0.118610	3.264372	-2.375931
H	1.010661	-1.900299	-1.321709
O	1.235744	1.682871	0.360358
H	1.539514	1.394217	-0.532030
O	1.813381	0.864561	-2.149910
H	1.537900	-0.084074	-2.226455
H	1.853793	1.265090	1.013920
H	2.716415	0.915279	-2.479290
O	-0.235215	2.491820	-2.940044
H	0.553307	1.939146	-2.754720
O	0.953022	0.611967	4.216470
H	0.669984	1.533174	4.212084
O	0.991387	-1.674290	-2.258189
H	0.039465	-1.655444	-2.474482
O	-2.055437	0.990508	-1.594873
H	-1.421469	1.556336	-2.098974
H	-2.044652	0.128089	-2.054541
O	-1.781486	-1.578722	-2.611948
H	-2.099269	-2.079463	-1.851022
H	-2.250857	-1.944899	-3.369837
O	2.781451	0.497365	2.190934
H	2.764080	-0.424917	1.908710
H	2.167479	0.528237	2.958954

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	1.404436
B1	F2	1.387092
B1	O5	1.485359
B1	F4	1.398131
O5	H7	1.075019
O5	H6	1.042437
H8	O19	0.967273
H9	O17	0.963668
H10	O21	0.963559
O11	H12	0.985877
O11	H15	0.991801
O13	H16	0.962566
O13	H14	0.990786
O17	H18	0.980592
O19	H20	0.963718
O21	H22	0.976367
O23	H25	0.977332
O23	H24	0.988026
O26	H27	0.964747
O26	H28	0.963738
O29	H30	0.964653
O29	H31	0.983753

Solvation input


CPCM Dielectric	-0.08319277Eh
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	-1010.60521658	Eh
Nuclear Repulsion	1078.74892915	Eh
Electronic Energy	-2089.35414573	Eh
One Electron Energy	-3550.08526508	Eh
Two Electron Energy	1460.73111935	Eh
Potential Energy	-2014.92585828	Eh
Kinetic Energy	1004.32064170	Eh
Virial Ratio	2.00625754

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.38074	-8.73694	0.64380
y	10.14383	-10.38857	-0.24474
z	-14.29691	11.58319	-2.71372
μ [Debye]			7.11643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60521658	Eh
Dispersion correction	-0.01310705	Eh
Final Single Point Energy	-1010.51234019	Eh
CPCM Dielectric	-0.08319277	Eh
Nuclear Repulsion	1078.74892915	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF35_orca
B	-0.918426	-0.806415	1.157658
F	-2.026795	-1.497487	0.688308
F	-0.980096	-0.737226	2.559362
F	0.262565	-1.461206	0.794497
O	-0.939373	0.576325	0.613537
H	-1.426898	0.717242	-0.297286
H	0.015654	1.062375	0.532011
H	0.246927	0.143260	3.758223
H	-0.120960	3.262639	-2.378210
H	1.007689	-1.898783	-1.319592
O	1.236646	1.682760	0.361245
H	1.541131	1.393316	-0.530613
O	1.813084	0.864357	-2.148568
H	1.538242	-0.084504	-2.225967
H	1.854966	1.265590	1.015437
H	2.715718	0.915795	-2.478798
O	-0.236785	2.489587	-2.940345
H	0.551490	1.938045	-2.753953
O	0.955854	0.612089	4.218438
H	0.672179	1.532179	4.213131
O	0.990927	-1.674543	-2.256225
H	0.039454	-1.654943	-2.473691
O	-2.055644	0.988554	-1.594520
H	-1.423044	1.554698	-2.100245
H	-2.045744	0.125774	-2.053491
O	-1.782639	-1.579544	-2.613463
H	-2.108618	-2.091281	-1.864321
H	-2.245663	-1.933396	-3.380879
O	2.783907	0.496841	2.190049
H	2.762130	-0.424378	1.909976
H	2.171700	0.531633	2.959028

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	1.404765
B1	F2	1.387931
B1	O5	1.486094
B1	F4	1.398348
O5	H7	1.074694
O5	H6	1.042659
H8	O19	0.966528
H9	O17	0.962819
H10	O21	0.963248
O11	H12	0.985850
O11	H15	0.992128
O13	H16	0.962521
O13	H14	0.990891
O17	H18	0.979958
O19	H20	0.962842
O21	H22	0.976205
O23	H25	0.977314
O23	H24	0.988160
O26	H27	0.964028
O26	H28	0.963603
O29	H30	0.963099
O29	H31	0.983533

Solvation input


CPCM Dielectric	-0.08327257Eh
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	-1010.60511068	Eh
Nuclear Repulsion	1078.58957048	Eh
Electronic Energy	-2089.19468115	Eh
One Electron Energy	-3549.78440476	Eh
Two Electron Energy	1460.58972361	Eh
Potential Energy	-2014.93414032	Eh
Kinetic Energy	1004.32902964	Eh
Virial Ratio	2.00624903

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.37392	-8.73542	0.63850
y	10.13431	-10.37369	-0.23938
z	-14.33111	11.59396	-2.73715
μ [Debye]			7.16993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60511068	Eh
Dispersion correction	-0.01310149	Eh
Final Single Point Energy	-1010.51235258	Eh
CPCM Dielectric	-0.08327257	Eh
Nuclear Repulsion	1078.58957048	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF35_orca
B	-0.918426	-0.806415	1.157658
F	-2.026795	-1.497487	0.688308
F	-0.980096	-0.737226	2.559362
F	0.262565	-1.461206	0.794497
O	-0.939373	0.576325	0.613537
H	-1.426898	0.717242	-0.297286
H	0.015654	1.062375	0.532011
H	0.246927	0.143260	3.758223
H	-0.120960	3.262639	-2.378210
H	1.007689	-1.898783	-1.319592
O	1.236646	1.682760	0.361245
H	1.541131	1.393316	-0.530613
O	1.813084	0.864357	-2.148568
H	1.538242	-0.084504	-2.225967
H	1.854966	1.265590	1.015437
H	2.715718	0.915795	-2.478798
O	-0.236785	2.489587	-2.940345
H	0.551490	1.938045	-2.753953
O	0.955854	0.612089	4.218438
H	0.672179	1.532179	4.213131
O	0.990927	-1.674543	-2.256225
H	0.039454	-1.654943	-2.473691
O	-2.055644	0.988554	-1.594520
H	-1.423044	1.554698	-2.100245
H	-2.045744	0.125774	-2.053491
O	-1.782639	-1.579544	-2.613463
H	-2.108618	-2.091281	-1.864321
H	-2.245663	-1.933396	-3.380879
O	2.783907	0.496841	2.190049
H	2.762130	-0.424378	1.909976
H	2.171700	0.531633	2.959028

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	1.404765
B1	F2	1.387931
B1	O5	1.486094
B1	F4	1.398348
O5	H7	1.074694
O5	H6	1.042659
H8	O19	0.966528
H9	O17	0.962819
H10	O21	0.963248
O11	H12	0.985850
O11	H15	0.992128
O13	H16	0.962521
O13	H14	0.990891
O17	H18	0.979958
O19	H20	0.962842
O21	H22	0.976205
O23	H25	0.977314
O23	H24	0.988160
O26	H27	0.964028
O26	H28	0.963603
O29	H30	0.963099
O29	H31	0.983533

Solvation input


CPCM Dielectric	-0.08327337Eh
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	-1010.60508040	Eh
Nuclear Repulsion	1078.58957048	Eh
Electronic Energy	-2089.19465088	Eh
One Electron Energy	-3549.78305510	Eh
Two Electron Energy	1460.58840423	Eh
Potential Energy	-2014.93224759	Eh
Kinetic Energy	1004.32716719	Eh
Virial Ratio	2.00625086

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.37392	-8.73532	0.63860
y	10.13431	-10.37366	-0.23935
z	-14.33111	11.59373	-2.73738
μ [Debye]			7.17055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.6050804	Eh
Dispersion correction	-0.01310149	Eh
Final Single Point Energy	-1010.51232231	Eh
CPCM Dielectric	-0.08327337	Eh
Nuclear Repulsion	1078.58957048	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF35_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497996
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