/9H2O/9Agua-BF3/acidity/water CONF32

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF32_orca
B	-0.349361	-1.657046	0.811756
F	0.968857	-1.487623	1.331531
F	-0.363670	-2.879700	0.113445
F	-1.245074	-1.750112	1.893723
O	-0.749587	-0.546523	-0.005471
H	-0.086006	-0.313112	-0.662277
H	1.250902	0.544926	2.151925
H	2.062901	-1.101945	-1.777096
H	-2.021913	1.544327	2.399969
O	0.372689	2.945021	0.339571
H	0.650461	2.411194	1.111185
O	1.690851	1.890500	-1.792563
H	1.234668	2.259050	-1.002782
H	-0.539216	2.651626	0.157223
H	2.085978	1.048005	-1.497936
O	2.674293	-0.667250	-1.147586
H	2.277675	-0.837643	-0.286249
O	1.042043	1.395812	2.552616
H	0.112658	1.291327	2.840136
O	-1.657287	1.035953	3.131883
H	-1.704833	0.121962	2.826838
O	-2.186796	1.864699	-0.177000
H	-2.369700	1.984004	-1.113980
H	-1.809121	0.969985	-0.109876
O	-0.280816	0.794072	-3.254163
H	-1.043884	0.811459	-2.670351
H	0.428028	1.255134	-2.739325
O	0.782201	-1.730371	-2.905923
H	0.343612	-0.866032	-3.064404
H	0.218527	-2.173571	-2.262817

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.408093
B1	F4	1.407699
B1	O5	1.435724
B1	F2	1.427084
O5	H6	0.962400
H7	O18	0.963422
H8	O16	0.979307
H9	O20	0.962857
O10	H11	0.978528
O10	H14	0.975142
O12	H15	0.976078
O12	H13	0.983710
O16	H17	0.963453
O18	H19	0.978438
O20	H21	0.964724
O22	H24	0.973477
O22	H23	0.962091
O25	H26	0.960943
O25	H27	0.989998
O28	H30	0.963193
O28	H29	0.982119

Solvation input


CPCM Dielectric	-0.14153362Eh
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	-1010.14456301	Eh
Nuclear Repulsion	1060.65211976	Eh
Electronic Energy	-2070.79668277	Eh
One Electron Energy	-3528.72064799	Eh
Two Electron Energy	1457.92396522	Eh
Potential Energy	-2014.08059561	Eh
Kinetic Energy	1003.93603260	Eh
Virial Ratio	2.00618419

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.23849	-3.56973	-2.33124
y	18.49577	-18.26433	0.23144
z	-9.88771	9.52069	-0.36702
μ [Debye]			6.02731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14456301	Eh
Dispersion correction	-0.01337527	Eh
Final Single Point Energy	-1010.05790842	Eh
CPCM Dielectric	-0.14153362	Eh
Nuclear Repulsion	1060.65211976	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF32_orca
B	-0.350978	-1.653879	0.812894
F	0.964574	-1.479829	1.337451
F	-0.361143	-2.880453	0.120607
F	-1.251203	-1.743417	1.891077
O	-0.749850	-0.547470	-0.011712
H	-0.085731	-0.317320	-0.668694
H	1.250550	0.544561	2.151907
H	2.060351	-1.099636	-1.777142
H	-2.024865	1.541591	2.405242
O	0.373592	2.945460	0.337939
H	0.651313	2.413320	1.110994
O	1.690288	1.889683	-1.793423
H	1.236714	2.261355	-1.003050
H	-0.538432	2.650996	0.157093
H	2.086564	1.048344	-1.495748
O	2.674043	-0.666558	-1.148481
H	2.282178	-0.841633	-0.286031
O	1.041001	1.396159	2.550881
H	0.112240	1.291393	2.840499
O	-1.656600	1.032232	3.134643
H	-1.701883	0.119094	2.826569
O	-2.186413	1.862036	-0.173589
H	-2.369054	1.985348	-1.110246
H	-1.805639	0.967902	-0.109843
O	-0.279306	0.793196	-3.255579
H	-1.044327	0.807918	-2.672552
H	0.427553	1.253894	-2.738652
O	0.782718	-1.730432	-2.906350
H	0.346363	-0.865568	-3.068884
H	0.214471	-2.170151	-2.265804

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.408492
B1	F4	1.407445
B1	O5	1.436390
B1	F2	1.426930
O5	H6	0.962106
H7	O18	0.963489
H8	O16	0.979484
H9	O20	0.962856
O10	H11	0.978732
O10	H14	0.975296
O12	H15	0.976471
O12	H13	0.984154
O16	H17	0.963343
O18	H19	0.978495
O20	H21	0.964770
O22	H24	0.973924
O22	H23	0.962232
O25	H26	0.961974
O25	H27	0.989498
O28	H30	0.962578
O28	H29	0.982249

Solvation input


CPCM Dielectric	-0.14130142Eh
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	-1010.14466876	Eh
Nuclear Repulsion	1060.80091454	Eh
Electronic Energy	-2070.94558330	Eh
One Electron Energy	-3529.03347392	Eh
Two Electron Energy	1458.08789062	Eh
Potential Energy	-2014.07714267	Eh
Kinetic Energy	1003.93247390	Eh
Virial Ratio	2.00618786

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.26130	-3.58357	-2.32227
y	18.46283	-18.23668	0.22616
z	-9.90771	9.54002	-0.36768
μ [Debye]			6.00386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14466876	Eh
Dispersion correction	-0.01337573	Eh
Final Single Point Energy	-1010.05791903	Eh
CPCM Dielectric	-0.14130142	Eh
Nuclear Repulsion	1060.80091454	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF32_orca
B	-0.350978	-1.653879	0.812894
F	0.964574	-1.479829	1.337451
F	-0.361143	-2.880453	0.120607
F	-1.251203	-1.743417	1.891077
O	-0.749850	-0.547470	-0.011712
H	-0.085731	-0.317320	-0.668694
H	1.250550	0.544561	2.151907
H	2.060351	-1.099636	-1.777142
H	-2.024865	1.541591	2.405242
O	0.373592	2.945460	0.337939
H	0.651313	2.413320	1.110994
O	1.690288	1.889683	-1.793423
H	1.236714	2.261355	-1.003050
H	-0.538432	2.650996	0.157093
H	2.086564	1.048344	-1.495748
O	2.674043	-0.666558	-1.148481
H	2.282178	-0.841633	-0.286031
O	1.041001	1.396159	2.550881
H	0.112240	1.291393	2.840499
O	-1.656600	1.032232	3.134643
H	-1.701883	0.119094	2.826569
O	-2.186413	1.862036	-0.173589
H	-2.369054	1.985348	-1.110246
H	-1.805639	0.967902	-0.109843
O	-0.279306	0.793196	-3.255579
H	-1.044327	0.807918	-2.672552
H	0.427553	1.253894	-2.738652
O	0.782718	-1.730432	-2.906350
H	0.346363	-0.865568	-3.068884
H	0.214471	-2.170151	-2.265804

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.408492
B1	F4	1.407445
B1	O5	1.436390
B1	F2	1.426930
O5	H6	0.962106
H7	O18	0.963489
H8	O16	0.979484
H9	O20	0.962856
O10	H11	0.978732
O10	H14	0.975296
O12	H15	0.976471
O12	H13	0.984154
O16	H17	0.963343
O18	H19	0.978495
O20	H21	0.964770
O22	H24	0.973924
O22	H23	0.962232
O25	H26	0.961974
O25	H27	0.989498
O28	H30	0.962578
O28	H29	0.982249

Solvation input


CPCM Dielectric	-0.14130137Eh
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	-1010.14467541	Eh
Nuclear Repulsion	1060.80091454	Eh
Electronic Energy	-2070.94558995	Eh
One Electron Energy	-3529.03386403	Eh
Two Electron Energy	1458.08827408	Eh
Potential Energy	-2014.07764707	Eh
Kinetic Energy	1003.93297166	Eh
Virial Ratio	2.00618737

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.26130	-3.58350	-2.32220
y	18.46283	-18.23677	0.22606
z	-9.90771	9.53993	-0.36778
μ [Debye]			6.00368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14467541	Eh
Dispersion correction	-0.01337573	Eh
Final Single Point Energy	-1010.05792568	Eh
CPCM Dielectric	-0.14130137	Eh
Nuclear Repulsion	1060.80091454	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/water CONF32_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497819
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H17BF3O9
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