/9H2O/9Agua-BF3/acidity/water CONF17

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF17_orca
B	-1.078908	-2.045178	0.311157
F	-1.683823	-0.964359	0.986002
F	-1.172582	-3.196342	1.107841
F	-1.805506	-2.278143	-0.876139
O	0.305704	-1.692619	0.045617
H	0.788575	-2.417620	-0.365123
H	0.001506	2.006959	1.186568
H	3.348330	1.690939	-0.213294
H	-1.927773	-0.439420	-2.406860
O	-0.108511	0.991872	2.676919
H	0.736253	0.515042	2.525203
O	3.357931	1.306233	-1.949528
H	3.274924	2.187288	-2.327557
H	-0.768986	0.389381	2.316625
H	2.438679	0.970135	-1.930599
O	3.210580	1.906684	0.733969
H	2.374684	2.386230	0.740728
O	0.047711	2.483252	0.331366
H	0.369695	1.810019	-0.301400
O	-1.741221	0.471077	-2.659656
H	-2.098448	1.002955	-1.915287
O	-2.547155	1.883672	-0.436254
H	-1.658917	2.191654	-0.154499
H	-2.715315	1.123258	0.129328
O	0.766456	0.517358	-1.545175
H	-0.061987	0.539209	-2.072952
H	0.665992	-0.274768	-0.978053
O	2.163043	-0.367067	1.918309
H	1.649164	-0.841397	1.247426
H	2.571035	0.389438	1.446952

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	O5	1.453258
B1	F3	1.403089
B1	F2	1.410499
B1	F4	1.411343
O5	H6	0.963067
H7	O18	0.979980
H8	O16	0.981238
H9	O20	0.963178
O10	H14	0.963864
O10	H11	0.981841
O12	H15	0.978951
O12	H13	0.962317
O16	H17	0.963708
O18	H19	0.978422
O20	H21	0.982136
O22	H24	0.962492
O22	H23	0.981430
O25	H27	0.979379
O25	H26	0.982519
O28	H29	0.969095
O28	H30	0.980273

Solvation input


CPCM Dielectric	-0.12386500Eh
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	-1010.15164228	Eh
Nuclear Repulsion	1055.53016341	Eh
Electronic Energy	-2065.68180569	Eh
One Electron Energy	-3519.46889919	Eh
Two Electron Energy	1453.78709350	Eh
Potential Energy	-2014.08528097	Eh
Kinetic Energy	1003.93363869	Eh
Virial Ratio	2.00619364

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.86143	-13.32953	0.53190
y	20.64253	-20.46986	0.17267
z	-4.76633	2.98499	-1.78134
μ [Debye]			4.74568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15164228	Eh
Dispersion correction	-0.01320535	Eh
Final Single Point Energy	-1010.05855389	Eh
CPCM Dielectric	-0.123865	Eh
Nuclear Repulsion	1055.53016341	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF17_orca
B	-1.079321	-2.048714	0.312562
F	-1.689415	-0.968701	0.986158
F	-1.167337	-3.197669	1.112303
F	-1.804203	-2.287259	-0.873718
O	0.302938	-1.690026	0.046984
H	0.789717	-2.412788	-0.363326
H	0.009900	2.005007	1.187043
H	3.347343	1.686893	-0.211637
H	-1.926145	-0.436028	-2.406763
O	-0.111106	0.991206	2.675556
H	0.732466	0.512406	2.523459
O	3.355864	1.303191	-1.950800
H	3.286854	2.184534	-2.331593
H	-0.773462	0.389657	2.316812
H	2.432333	0.978956	-1.934447
O	3.211133	1.905650	0.734862
H	2.377622	2.390131	0.738579
O	0.045678	2.482269	0.331645
H	0.372728	1.813476	-0.303650
O	-1.741071	0.474583	-2.660284
H	-2.097437	1.004848	-1.914304
O	-2.549503	1.882633	-0.435004
H	-1.662207	2.192633	-0.153499
H	-2.714609	1.122464	0.131807
O	0.767704	0.519660	-1.543719
H	-0.059444	0.538878	-2.073172
H	0.668618	-0.273571	-0.978598
O	2.159194	-0.366714	1.917283
H	1.646577	-0.840501	1.244843
H	2.569777	0.388660	1.446230

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	O5	1.452525
B1	F3	1.402651
B1	F2	1.411515
B1	F4	1.410538
O5	H6	0.963168
H7	O18	0.980186
H8	O16	0.980953
H9	O20	0.963191
O10	H14	0.963989
O10	H11	0.981833
O12	H15	0.978931
O12	H13	0.962565
O16	H17	0.964093
O18	H19	0.978696
O20	H21	0.982173
O22	H24	0.962492
O22	H23	0.981142
O25	H27	0.978977
O25	H26	0.982275
O28	H29	0.969240
O28	H30	0.980336

Solvation input


CPCM Dielectric	-0.12401478Eh
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	-1010.15157203	Eh
Nuclear Repulsion	1055.41433838	Eh
Electronic Energy	-2065.56591041	Eh
One Electron Energy	-3519.25152154	Eh
Two Electron Energy	1453.68561113	Eh
Potential Energy	-2014.08621059	Eh
Kinetic Energy	1003.93463856	Eh
Virial Ratio	2.00619257

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.88360	-13.31964	0.56395
y	20.68911	-20.50245	0.18667
z	-4.79122	2.99764	-1.79358
μ [Debye]			4.80246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15157203	Eh
Dispersion correction	-0.0132022	Eh
Final Single Point Energy	-1010.05854596	Eh
CPCM Dielectric	-0.12401478	Eh
Nuclear Repulsion	1055.41433838	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF17_orca
B	-1.079751	-2.053249	0.315304
F	-1.695952	-0.974162	0.987672
F	-1.161067	-3.199672	1.118707
F	-1.803197	-2.298643	-0.869331
O	0.299670	-1.687052	0.048714
H	0.790763	-2.406964	-0.361558
H	0.005577	2.004745	1.186605
H	3.347936	1.685579	-0.211349
H	-1.924758	-0.431828	-2.407330
O	-0.114265	0.989577	2.673148
H	0.728750	0.509892	2.520034
O	3.356380	1.302819	-1.954324
H	3.291231	2.183419	-2.337316
H	-0.778001	0.389116	2.314879
H	2.432083	0.980219	-1.936031
O	3.212916	1.903952	0.735098
H	2.381082	2.391892	0.737125
O	0.049933	2.482453	0.331719
H	0.374362	1.811851	-0.303213
O	-1.739718	0.478923	-2.660358
H	-2.096619	1.007159	-1.913065
O	-2.549247	1.882599	-0.432881
H	-1.661824	2.191859	-0.151381
H	-2.713126	1.122181	0.134079
O	0.771759	0.522561	-1.544300
H	-0.055581	0.544172	-2.072784
H	0.670056	-0.269489	-0.978446
O	2.154772	-0.366785	1.915415
H	1.641783	-0.839954	1.242559
H	2.565291	0.388616	1.444201

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	O5	1.451886
B1	F3	1.402268
B1	F2	1.412873
B1	F4	1.409593
O5	H6	0.963208
H7	O18	0.980307
H8	O16	0.980652
H9	O20	0.963188
O10	H14	0.964083
O10	H11	0.981945
O12	H15	0.979148
O12	H13	0.962488
O16	H17	0.964384
O18	H19	0.978826
O20	H21	0.982272
O22	H24	0.962567
O22	H23	0.981022
O25	H27	0.978712
O25	H26	0.981964
O28	H29	0.969423
O28	H30	0.980408

Solvation input


CPCM Dielectric	-0.12419582Eh
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	-1010.15150851	Eh
Nuclear Repulsion	1055.19047050	Eh
Electronic Energy	-2065.34197902	Eh
One Electron Energy	-3518.79302136	Eh
Two Electron Energy	1453.45104234	Eh
Potential Energy	-2014.08693967	Eh
Kinetic Energy	1003.93543115	Eh
Virial Ratio	2.00619171

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.88011	-13.32322	0.55689
y	20.74147	-20.54660	0.19487
z	-4.82494	3.02199	-1.80295
μ [Debye]			4.82187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15150851	Eh
Dispersion correction	-0.01320098	Eh
Final Single Point Energy	-1010.05854756	Eh
CPCM Dielectric	-0.12419582	Eh
Nuclear Repulsion	1055.1904705	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF17_orca
B	-1.079751	-2.053249	0.315304
F	-1.695952	-0.974162	0.987672
F	-1.161067	-3.199672	1.118707
F	-1.803197	-2.298643	-0.869331
O	0.299670	-1.687052	0.048714
H	0.790763	-2.406964	-0.361558
H	0.005577	2.004745	1.186605
H	3.347936	1.685579	-0.211349
H	-1.924758	-0.431828	-2.407330
O	-0.114265	0.989577	2.673148
H	0.728750	0.509892	2.520034
O	3.356380	1.302819	-1.954324
H	3.291231	2.183419	-2.337316
H	-0.778001	0.389116	2.314879
H	2.432083	0.980219	-1.936031
O	3.212916	1.903952	0.735098
H	2.381082	2.391892	0.737125
O	0.049933	2.482453	0.331719
H	0.374362	1.811851	-0.303213
O	-1.739718	0.478923	-2.660358
H	-2.096619	1.007159	-1.913065
O	-2.549247	1.882599	-0.432881
H	-1.661824	2.191859	-0.151381
H	-2.713126	1.122181	0.134079
O	0.771759	0.522561	-1.544300
H	-0.055581	0.544172	-2.072784
H	0.670056	-0.269489	-0.978446
O	2.154772	-0.366785	1.915415
H	1.641783	-0.839954	1.242559
H	2.565291	0.388616	1.444201

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	O5	1.451886
B1	F3	1.402268
B1	F2	1.412873
B1	F4	1.409593
O5	H6	0.963208
H7	O18	0.980307
H8	O16	0.980652
H9	O20	0.963188
O10	H14	0.964083
O10	H11	0.981945
O12	H15	0.979148
O12	H13	0.962488
O16	H17	0.964384
O18	H19	0.978826
O20	H21	0.982272
O22	H24	0.962567
O22	H23	0.981022
O25	H27	0.978712
O25	H26	0.981964
O28	H29	0.969423
O28	H30	0.980408

Solvation input


CPCM Dielectric	-0.12419599Eh
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	-1010.15152070	Eh
Nuclear Repulsion	1055.19047050	Eh
Electronic Energy	-2065.34199120	Eh
One Electron Energy	-3518.79377694	Eh
Two Electron Energy	1453.45178574	Eh
Potential Energy	-2014.08778261	Eh
Kinetic Energy	1003.93626191	Eh
Virial Ratio	2.00619089

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.88011	-13.32330	0.55680
y	20.74147	-20.54675	0.19472
z	-4.82494	3.02186	-1.80308
μ [Debye]			4.82207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.1515207	Eh
Dispersion correction	-0.01320098	Eh
Final Single Point Energy	-1010.05855974	Eh
CPCM Dielectric	-0.12419599	Eh
Nuclear Repulsion	1055.1904705	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/water CONF17_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497794
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 )
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