/9H2O/9Agua-BF3/water CONF244

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF244_orca
B	1.566172	-1.766022	-0.217694
F	1.690638	-3.031438	-0.780622
F	1.011320	-1.867097	1.054078
F	2.809038	-1.143188	-0.163659
O	0.649971	-0.947243	-1.087848
H	-0.285283	-0.742364	-0.689085
H	1.028733	-0.097218	-1.543556
H	-1.084086	3.214039	-0.020194
H	1.162702	3.853939	-0.590364
H	-1.869620	-3.486573	-0.419920
O	1.485334	1.128994	-2.223145
H	1.205968	1.879817	-1.641448
O	-1.052780	0.968229	2.174438
H	-1.264824	0.363813	1.430662
H	2.448833	1.130830	-2.190746
H	-1.278009	0.485117	2.975410
O	0.686288	3.021069	-0.506653
H	1.037830	2.592955	0.316625
O	-1.994553	3.177497	0.331025
H	-1.905231	2.622883	1.117853
O	-2.313026	-3.076999	0.330972
H	-1.742510	-3.286873	1.078299
O	-1.580770	-0.511885	-0.048767
H	-2.212462	0.065651	-0.555794
H	-1.983520	-1.403735	0.077161
O	-3.142619	1.262597	-1.237134
H	-2.778709	2.017341	-0.718185
H	-4.027259	1.128383	-0.881980
O	1.501944	1.720361	1.678912
H	0.618725	1.373730	1.938125
H	1.979267	0.956358	1.340885

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	1.391216
B1	F4	1.391243
B1	F2	1.390560
B1	O5	1.505653
O5	H6	1.037153
O5	H7	1.036182
H8	O19	0.976545
H9	O17	0.963146
H10	O21	0.963431
O11	H12	0.990026
O11	H15	0.964045
O13	H16	0.962123
O13	H14	0.981572
O17	H18	0.992295
O19	H20	0.966785
O21	H22	0.963345
O23	H25	0.986642
O23	H24	0.994816
O26	H27	0.985585
O26	H28	0.962671
O29	H30	0.983575
O29	H31	0.962185

Solvation input


CPCM Dielectric	-0.08643649Eh
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	-1010.60082447	Eh
Nuclear Repulsion	1069.03637806	Eh
Electronic Energy	-2079.63720252	Eh
One Electron Energy	-3530.65238914	Eh
Two Electron Energy	1451.01518662	Eh
Potential Energy	-2014.93563351	Eh
Kinetic Energy	1004.33480904	Eh
Virial Ratio	2.00623897

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.72887	16.13053	-1.59834
y	19.69325	-18.51497	1.17828
z	1.52164	-0.66404	0.85760
μ [Debye]			5.49787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60082447	Eh
Dispersion correction	-0.01303992	Eh
Final Single Point Energy	-1010.51074259	Eh
CPCM Dielectric	-0.08643649	Eh
Nuclear Repulsion	1069.03637806	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF244_orca
B	1.566263	-1.766010	-0.217163
F	1.694171	-3.030853	-0.780697
F	1.008924	-1.868976	1.053384
F	2.807980	-1.141055	-0.160149
O	0.650630	-0.947812	-1.088406
H	-0.285673	-0.744261	-0.691046
H	1.029076	-0.096921	-1.542578
H	-1.084376	3.217193	-0.018681
H	1.161124	3.854476	-0.590810
H	-1.880314	-3.491511	-0.419324
O	1.485982	1.128865	-2.222959
H	1.204438	1.880192	-1.642954
O	-1.051526	0.967934	2.173990
H	-1.264204	0.363088	1.430694
H	2.449306	1.131339	-2.187599
H	-1.277446	0.485969	2.975457
O	0.685679	3.021114	-0.506763
H	1.037382	2.593942	0.316969
O	-1.994616	3.176449	0.332784
H	-1.903042	2.619204	1.117472
O	-2.312732	-3.073627	0.333516
H	-1.738575	-3.287072	1.077357
O	-1.579966	-0.511593	-0.049601
H	-2.211986	0.066297	-0.555865
H	-1.983185	-1.403088	0.077027
O	-3.141295	1.263467	-1.237974
H	-2.779504	2.017165	-0.716125
H	-4.027099	1.127926	-0.886094
O	1.502532	1.720516	1.678882
H	0.620109	1.372310	1.938582
H	1.979440	0.958307	1.336368

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	1.391229
B1	F4	1.391287
B1	F2	1.390597
B1	O5	1.505622
O5	H6	1.037300
O5	H7	1.036103
H8	O19	0.976588
H9	O17	0.963122
H10	O21	0.963525
O11	H12	0.990033
O11	H15	0.963976
O13	H16	0.962122
O13	H14	0.981611
O17	H18	0.992323
O19	H20	0.966769
O21	H22	0.963595
O23	H25	0.986602
O23	H24	0.994841
O26	H27	0.985535
O26	H28	0.962725
O29	H30	0.983546
O29	H31	0.962143

Solvation input


CPCM Dielectric	-0.08643285Eh
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	-1010.60086679	Eh
Nuclear Repulsion	1069.12366482	Eh
Electronic Energy	-2079.72453161	Eh
One Electron Energy	-3530.84157616	Eh
Two Electron Energy	1451.11704454	Eh
Potential Energy	-2014.93521357	Eh
Kinetic Energy	1004.33434678	Eh
Virial Ratio	2.00623948

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.73814	16.12665	-1.61148
y	19.68592	-18.51795	1.16797
z	1.50947	-0.65966	0.84980
μ [Debye]			5.50063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60086679	Eh
Dispersion correction	-0.01304056	Eh
Final Single Point Energy	-1010.51074678	Eh
CPCM Dielectric	-0.08643285	Eh
Nuclear Repulsion	1069.12366482	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF244_orca
B	1.566263	-1.766010	-0.217163
F	1.694171	-3.030853	-0.780697
F	1.008924	-1.868976	1.053384
F	2.807980	-1.141055	-0.160149
O	0.650630	-0.947812	-1.088406
H	-0.285673	-0.744261	-0.691046
H	1.029076	-0.096921	-1.542578
H	-1.084376	3.217193	-0.018681
H	1.161124	3.854476	-0.590810
H	-1.880314	-3.491511	-0.419324
O	1.485982	1.128865	-2.222959
H	1.204438	1.880192	-1.642954
O	-1.051526	0.967934	2.173990
H	-1.264204	0.363088	1.430694
H	2.449306	1.131339	-2.187599
H	-1.277446	0.485969	2.975457
O	0.685679	3.021114	-0.506763
H	1.037382	2.593942	0.316969
O	-1.994616	3.176449	0.332784
H	-1.903042	2.619204	1.117472
O	-2.312732	-3.073627	0.333516
H	-1.738575	-3.287072	1.077357
O	-1.579966	-0.511593	-0.049601
H	-2.211986	0.066297	-0.555865
H	-1.983185	-1.403088	0.077027
O	-3.141295	1.263467	-1.237974
H	-2.779504	2.017165	-0.716125
H	-4.027099	1.127926	-0.886094
O	1.502532	1.720516	1.678882
H	0.620109	1.372310	1.938582
H	1.979440	0.958307	1.336368

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	1.391229
B1	F4	1.391287
B1	F2	1.390597
B1	O5	1.505622
O5	H6	1.037300
O5	H7	1.036103
H8	O19	0.976588
H9	O17	0.963122
H10	O21	0.963525
O11	H12	0.990033
O11	H15	0.963976
O13	H16	0.962122
O13	H14	0.981611
O17	H18	0.992323
O19	H20	0.966769
O21	H22	0.963595
O23	H25	0.986602
O23	H24	0.994841
O26	H27	0.985535
O26	H28	0.962725
O29	H30	0.983546
O29	H31	0.962143

Solvation input


CPCM Dielectric	-0.08643323Eh
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	-1010.60086858	Eh
Nuclear Repulsion	1069.12366482	Eh
Electronic Energy	-2079.72453340	Eh
One Electron Energy	-3530.84165997	Eh
Two Electron Energy	1451.11712657	Eh
Potential Energy	-2014.93533460	Eh
Kinetic Energy	1004.33446602	Eh
Virial Ratio	2.00623936

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.73814	16.12666	-1.61148
y	19.68592	-18.51797	1.16795
z	1.50947	-0.65970	0.84976
μ [Debye]			5.50055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60086858	Eh
Dispersion correction	-0.01304056	Eh
Final Single Point Energy	-1010.51074857	Eh
CPCM Dielectric	-0.08643323	Eh
Nuclear Repulsion	1069.12366482	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF244_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497974
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