/9H2O/9Agua-BF3/acidity/water CONF23

Title:	/9H2O/9Agua-BF3/acidity/water CONF23_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497802
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF23_orca
B	-0.783956	-1.369177	-0.669947
F	-0.597629	-0.533708	-1.789662
F	-0.057013	-2.562005	-0.892766
F	-0.209356	-0.747771	0.470620
O	-2.189540	-1.594813	-0.507002
H	-2.379490	-2.140246	0.262109
H	-3.091063	0.015131	-0.043922
H	2.139326	1.066781	-0.205926
H	1.989225	-2.429056	-0.787589
O	-0.308523	3.237677	0.746494
H	0.511105	2.721475	0.688663
O	2.495752	0.391474	-1.816231
H	2.684192	-0.518777	-1.498204
H	-0.860021	2.719766	1.369913
H	1.592695	0.337114	-2.147015
O	1.833876	1.243834	0.711785
H	1.054278	0.675769	0.779726
O	-3.415062	0.911490	0.155954
H	-2.906104	1.476867	-0.459643
O	2.901393	-2.119659	-0.736588
H	3.000840	-1.808663	0.186506
O	-1.668217	2.373599	-1.470953
H	-1.201078	1.573878	-1.736490
H	-1.144965	2.721876	-0.714651
O	-1.881436	1.577151	2.322204
H	-2.483038	1.314752	1.588444
H	-1.267746	0.839368	2.393993
O	3.133692	-1.042049	1.821167
H	2.385702	-1.446703	2.274763
H	2.791955	-0.173660	1.539117

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	F4	1.420283
B1	F2	1.409428
B1	O5	1.432874
B1	F3	1.414543
O5	H6	0.961826
H7	O18	0.973851
H8	O16	0.983281
H9	O20	0.964561
O10	H14	0.980323
O10	H11	0.970360
O12	H15	0.963268
O12	H13	0.982450
O16	H17	0.966999
O18	H19	0.978595
O20	H21	0.979138
O22	H23	0.963474
O22	H24	0.983403
O25	H26	0.984470
O25	H27	0.962337
O28	H30	0.974903
O28	H29	0.963838

Solvation input


CPCM Dielectric	-0.12771939Eh
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	-1010.14936224	Eh
Nuclear Repulsion	1060.90888073	Eh
Electronic Energy	-2071.05824297	Eh
One Electron Energy	-3529.69294167	Eh
Two Electron Energy	1458.63469870	Eh
Potential Energy	-2014.08498726	Eh
Kinetic Energy	1003.93562502	Eh
Virial Ratio	2.00618938

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.46589	-4.21987	0.24601
y	11.24987	-13.22947	-1.97959
z	7.27927	-5.82327	1.45600
μ [Debye]			6.27739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14936224	Eh
Dispersion correction	-0.01277111	Eh
Final Single Point Energy	-1010.05629724	Eh
CPCM Dielectric	-0.12771939	Eh
Nuclear Repulsion	1060.90888073	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF23_orca
B	-0.784992	-1.369354	-0.669834
F	-0.598809	-0.535696	-1.791184
F	-0.057361	-2.562157	-0.890189
F	-0.212254	-0.745261	0.470151
O	-2.190629	-1.596024	-0.507809
H	-2.381285	-2.142038	0.261280
H	-3.093325	0.015613	-0.044560
H	2.138999	1.067496	-0.206809
H	1.990336	-2.428147	-0.787105
O	-0.306826	3.236507	0.747448
H	0.512911	2.720429	0.690759
O	2.496843	0.391314	-1.817367
H	2.685596	-0.519068	-1.500115
H	-0.859421	2.719518	1.370666
H	1.594302	0.336088	-2.148593
O	1.835162	1.242902	0.711956
H	1.053440	0.677402	0.779133
O	-3.416489	0.912166	0.155188
H	-2.906449	1.476994	-0.460079
O	2.902734	-2.118868	-0.736625
H	3.002426	-1.807569	0.186643
O	-1.667476	2.374255	-1.470927
H	-1.201313	1.574088	-1.736148
H	-1.144618	2.720791	-0.713602
O	-1.884047	1.578896	2.322285
H	-2.484017	1.315170	1.587737
H	-1.271850	0.840365	2.398142
O	3.135967	-1.042256	1.821544
H	2.389248	-1.446522	2.275439
H	2.792986	-0.175318	1.537423

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	F4	1.420242
B1	F2	1.409637
B1	O5	1.432985
B1	F3	1.414490
O5	H6	0.962278
H7	O18	0.973726
H8	O16	0.983470
H9	O20	0.964713
O10	H14	0.980326
O10	H11	0.970319
O12	H15	0.962985
O12	H13	0.982381
O16	H17	0.967157
O18	H19	0.978634
O20	H21	0.979423
O22	H23	0.963285
O22	H24	0.983366
O25	H26	0.984417
O25	H27	0.962272
O28	H30	0.974650
O28	H29	0.962830

Solvation input


CPCM Dielectric	-0.12775760Eh
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	-1010.14923872	Eh
Nuclear Repulsion	1060.66654748	Eh
Electronic Energy	-2070.81578620	Eh
One Electron Energy	-3529.20919124	Eh
Two Electron Energy	1458.39340504	Eh
Potential Energy	-2014.08462308	Eh
Kinetic Energy	1003.93538436	Eh
Virial Ratio	2.00618950

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.47504	-4.23099	0.24406
y	11.24889	-13.22870	-1.97981
z	7.27931	-5.82071	1.45860
μ [Debye]			6.28124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14923872	Eh
Dispersion correction	-0.01276402	Eh
Final Single Point Energy	-1010.05626235	Eh
CPCM Dielectric	-0.1277576	Eh
Nuclear Repulsion	1060.66654748	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF23_orca
B	-0.787928	-1.369128	-0.669050
F	-0.601909	-0.534777	-1.790383
F	-0.059374	-2.561351	-0.888996
F	-0.216947	-0.744384	0.471334
O	-2.193663	-1.597158	-0.508287
H	-2.385278	-2.146675	0.258680
H	-3.097126	0.016905	-0.045115
H	2.142270	1.064755	-0.207339
H	1.993032	-2.426626	-0.786060
O	-0.305277	3.234453	0.750060
H	0.515144	2.719647	0.692369
O	2.499624	0.390613	-1.821007
H	2.688479	-0.519227	-1.502471
H	-0.857796	2.717351	1.373218
H	1.597430	0.333799	-2.152033
O	1.835633	1.243439	0.710053
H	1.056397	0.674479	0.779103
O	-3.419751	0.913513	0.154066
H	-2.909158	1.477560	-0.461462
O	2.905644	-2.117295	-0.736679
H	3.005945	-1.806011	0.186881
O	-1.666152	2.372812	-1.470188
H	-1.199344	1.573043	-1.734850
H	-1.143172	2.719734	-0.713187
O	-1.890091	1.581369	2.324501
H	-2.490216	1.320280	1.589179
H	-1.278640	0.842244	2.398628
O	3.140400	-1.040822	1.820563
H	2.396205	-1.446379	2.275163
H	2.795404	-0.174419	1.538075

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	F4	1.420141
B1	F2	1.410011
B1	O5	1.433155
B1	F3	1.414413
O5	H6	0.962769
H7	O18	0.973481
H8	O16	0.983647
H9	O20	0.964876
O10	H14	0.980305
O10	H11	0.970280
O12	H15	0.962684
O12	H13	0.982314
O16	H17	0.967312
O18	H19	0.978636
O20	H21	0.979756
O22	H23	0.963113
O22	H24	0.983318
O25	H26	0.984386
O25	H27	0.962119
O28	H30	0.974411
O28	H29	0.961750

Solvation input


CPCM Dielectric	-0.12776021Eh
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	-1010.14915384	Eh
Nuclear Repulsion	1060.23757541	Eh
Electronic Energy	-2070.38672925	Eh
One Electron Energy	-3528.36052571	Eh
Two Electron Energy	1457.97379646	Eh
Potential Energy	-2014.08429817	Eh
Kinetic Energy	1003.93514434	Eh
Virial Ratio	2.00618965

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.50757	-4.25106	0.25651
y	11.23744	-13.22654	-1.98910
z	7.27299	-5.81082	1.46217
μ [Debye]			6.30871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14915384	Eh
Dispersion correction	-0.01275097	Eh
Final Single Point Energy	-1010.05631034	Eh
CPCM Dielectric	-0.12776021	Eh
Nuclear Repulsion	1060.23757541	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF23_orca
B	-0.790782	-1.369326	-0.668089
F	-0.604178	-0.534980	-1.789558
F	-0.061210	-2.561010	-0.887013
F	-0.220676	-0.743719	0.472173
O	-2.196673	-1.597683	-0.508308
H	-2.388991	-2.148755	0.257153
H	-3.101056	0.018247	-0.046066
H	2.141630	1.065619	-0.210046
H	1.995879	-2.425264	-0.785415
O	-0.302683	3.232473	0.752480
H	0.516243	2.715168	0.695576
O	2.503082	0.390203	-1.823355
H	2.691214	-0.519616	-1.504234
H	-0.858522	2.717468	1.374312
H	1.601260	0.333285	-2.155733
O	1.838516	1.239679	0.709239
H	1.057002	0.673822	0.777043
O	-3.423629	0.914968	0.152298
H	-2.911508	1.478660	-0.462209
O	2.908505	-2.116113	-0.736585
H	3.009135	-1.804755	0.186914
O	-1.664561	2.372086	-1.469006
H	-1.198600	1.571726	-1.733754
H	-1.140945	2.718260	-0.712203
O	-1.896379	1.584469	2.324941
H	-2.496188	1.321353	1.590241
H	-1.284942	0.845538	2.401248
O	3.145667	-1.041118	1.820304
H	2.399999	-1.445272	2.274404
H	2.803175	-0.173662	1.537962

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	F4	1.420071
B1	F2	1.410194
B1	O5	1.433250
B1	F3	1.414324
O5	H6	0.962599
H7	O18	0.973401
H8	O16	0.983494
H9	O20	0.964803
O10	H14	0.980236
O10	H11	0.970300
O12	H15	0.962807
O12	H13	0.982345
O16	H17	0.967241
O18	H19	0.978588
O20	H21	0.979755
O22	H23	0.963217
O22	H24	0.983240
O25	H26	0.984269
O25	H27	0.962131
O28	H30	0.974422
O28	H29	0.962064

Solvation input


CPCM Dielectric	-0.12775823Eh
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	-1010.14899083	Eh
Nuclear Repulsion	1059.82163263	Eh
Electronic Energy	-2069.97062346	Eh
One Electron Energy	-3527.53518368	Eh
Two Electron Energy	1457.56456022	Eh
Potential Energy	-2014.08239256	Eh
Kinetic Energy	1003.93340173	Eh
Virial Ratio	2.00619124

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.52672	-4.27258	0.25414
y	11.23902	-13.22408	-1.98506
z	7.26228	-5.80078	1.46149
μ [Debye]			6.29884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14899083	Eh
Dispersion correction	-0.01273891	Eh
Final Single Point Energy	-1010.05627162	Eh
CPCM Dielectric	-0.12775823	Eh
Nuclear Repulsion	1059.82163263	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF23_orca
B	-0.792806	-1.369576	-0.667205
F	-0.604995	-0.537801	-1.790274
F	-0.062358	-2.561254	-0.882684
F	-0.224001	-0.741264	0.472238
O	-2.198920	-1.597603	-0.508820
H	-2.391980	-2.147539	0.256587
H	-3.105300	0.019647	-0.046918
H	2.144131	1.063417	-0.211060
H	1.997623	-2.424475	-0.784229
O	-0.302553	3.230884	0.754548
H	0.516810	2.714047	0.698827
O	2.505490	0.390223	-1.824884
H	2.694713	-0.519680	-1.506256
H	-0.858511	2.716490	1.376450
H	1.603602	0.333071	-2.157854
O	1.839061	1.238740	0.706974
H	1.059014	0.671233	0.774951
O	-3.426820	0.917146	0.150182
H	-2.912293	1.479738	-0.463239
O	2.910139	-2.115517	-0.736665
H	3.012135	-1.803369	0.186253
O	-1.662547	2.372542	-1.468784
H	-1.198298	1.570527	-1.732301
H	-1.140729	2.716644	-0.709943
O	-1.901809	1.586569	2.324890
H	-2.499608	1.322839	1.588952
H	-1.292738	0.845934	2.405423
O	3.151367	-1.039541	1.819203
H	2.406955	-1.446194	2.275527
H	2.805007	-0.174123	1.534778

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	F4	1.420086
B1	F2	1.410109
B1	O5	1.433262
B1	F3	1.414243
O5	H6	0.962055
H7	O18	0.973513
H8	O16	0.983154
H9	O20	0.964574
O10	H14	0.980027
O10	H11	0.970351
O12	H15	0.963087
O12	H13	0.982473
O16	H17	0.967036
O18	H19	0.978536
O20	H21	0.979601
O22	H23	0.963430
O22	H24	0.983128
O25	H26	0.984135
O25	H27	0.962285
O28	H30	0.974583
O28	H29	0.963196

Solvation input


CPCM Dielectric	-0.12785131Eh
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	-1010.14891598	Eh
Nuclear Repulsion	1059.51146927	Eh
Electronic Energy	-2069.66038524	Eh
One Electron Energy	-3526.91987725	Eh
Two Electron Energy	1457.25949201	Eh
Potential Energy	-2014.08178939	Eh
Kinetic Energy	1003.93287341	Eh
Virial Ratio	2.00619169

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.54358	-4.28576	0.25782
y	11.23351	-13.22826	-1.99475
z	7.25914	-5.78856	1.47058
μ [Debye]			6.33316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14891598	Eh
Dispersion correction	-0.01273003	Eh
Final Single Point Energy	-1010.05627756	Eh
CPCM Dielectric	-0.12785131	Eh
Nuclear Repulsion	1059.51146927	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF23_orca
B	-0.792806	-1.369576	-0.667205
F	-0.604995	-0.537801	-1.790274
F	-0.062358	-2.561254	-0.882684
F	-0.224001	-0.741264	0.472238
O	-2.198920	-1.597603	-0.508820
H	-2.391980	-2.147539	0.256587
H	-3.105300	0.019647	-0.046918
H	2.144131	1.063417	-0.211060
H	1.997623	-2.424475	-0.784229
O	-0.302553	3.230884	0.754548
H	0.516810	2.714047	0.698827
O	2.505490	0.390223	-1.824884
H	2.694713	-0.519680	-1.506256
H	-0.858511	2.716490	1.376450
H	1.603602	0.333071	-2.157854
O	1.839061	1.238740	0.706974
H	1.059014	0.671233	0.774951
O	-3.426820	0.917146	0.150182
H	-2.912293	1.479738	-0.463239
O	2.910139	-2.115517	-0.736665
H	3.012135	-1.803369	0.186253
O	-1.662547	2.372542	-1.468784
H	-1.198298	1.570527	-1.732301
H	-1.140729	2.716644	-0.709943
O	-1.901809	1.586569	2.324890
H	-2.499608	1.322839	1.588952
H	-1.292738	0.845934	2.405423
O	3.151367	-1.039541	1.819203
H	2.406955	-1.446194	2.275527
H	2.805007	-0.174123	1.534778

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	F4	1.420086
B1	F2	1.410109
B1	O5	1.433262
B1	F3	1.414243
O5	H6	0.962055
H7	O18	0.973513
H8	O16	0.983154
H9	O20	0.964574
O10	H14	0.980027
O10	H11	0.970351
O12	H15	0.963087
O12	H13	0.982473
O16	H17	0.967036
O18	H19	0.978536
O20	H21	0.979601
O22	H23	0.963430
O22	H24	0.983128
O25	H26	0.984135
O25	H27	0.962285
O28	H30	0.974583
O28	H29	0.963196

Solvation input


CPCM Dielectric	-0.12784327Eh
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	-1010.14896867	Eh
Nuclear Repulsion	1059.51146927	Eh
Electronic Energy	-2069.66043793	Eh
One Electron Energy	-3526.92090580	Eh
Two Electron Energy	1457.26046787	Eh
Potential Energy	-2014.08261182	Eh
Kinetic Energy	1003.93364315	Eh
Virial Ratio	2.00619097

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.54358	-4.28546	0.25812
y	11.23351	-13.22769	-1.99419
z	7.25914	-5.78828	1.47086
μ [Debye]			6.33252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14896867	Eh
Dispersion correction	-0.01273003	Eh
Final Single Point Energy	-1010.05633025	Eh
CPCM Dielectric	-0.12784327	Eh
Nuclear Repulsion	1059.51146927	Eh

Report data

This HTML file

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

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