/8H2O/8h2O-BF3/water CONF238

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF238_orca
B	0.632787	-1.088165	-0.175245
F	-0.409825	-1.503830	-0.993717
F	0.138519	-0.616687	1.044394
F	1.522519	-2.126611	0.051870
O	1.353723	0.007846	-0.902451
H	2.170212	0.425773	-0.413317
H	0.752190	0.767787	-1.267802
H	-2.701569	2.221597	-0.072839
H	-1.722455	-0.065410	2.076146
O	-0.095180	1.857047	-1.800908
H	-0.056294	2.576924	-1.159127
O	3.355884	0.984480	0.244248
H	3.064727	1.400639	1.063906
H	-1.034164	1.554327	-1.777814
H	3.869627	0.185746	0.523222
O	-2.614137	2.633776	0.808733
H	-3.468866	3.040640	0.972341
O	-2.640139	0.223733	2.132023
H	-2.629662	1.123504	1.738039
O	-2.685651	1.171029	-1.548577
H	-2.974525	0.324612	-1.126071
H	-3.323241	1.363683	-2.243847
O	4.582094	-1.309601	0.899583
H	5.140884	-1.518630	0.143381
H	3.825483	-1.898596	0.802455
O	-3.427911	-1.028094	-0.178399
H	-2.702977	-1.638019	-0.355235
H	-3.206713	-0.640220	0.698625

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	O5	1.499939
B1	F4	1.386209
B1	F3	1.397895
B1	F2	1.389141
O5	H7	1.035777
O5	H6	1.039504
H8	O16	0.977090
H9	O18	0.963779
O10	H11	0.965204
O10	H14	0.986845
O12	H15	0.989815
O12	H13	0.964261
O16	H17	0.960660
O18	H19	0.982304
O20	H22	0.962828
O20	H21	0.989132
O23	H25	0.963747
O23	H24	0.963214
O26	H28	0.984147
O26	H27	0.963747

Solvation input


CPCM Dielectric	-0.07922898Eh
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	-934.30681028	Eh
Nuclear Repulsion	907.56714374	Eh
Electronic Energy	-1841.87395402	Eh
One Electron Energy	-3103.62900052	Eh
Two Electron Energy	1261.75504649	Eh
Potential Energy	-1862.83623635	Eh
Kinetic Energy	928.52942607	Eh
Virial Ratio	2.00622208

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.85677	6.51327	0.65650
y	14.05409	-11.84997	2.20411
z	-0.01937	-0.68494	-0.70430
μ [Debye]			6.11362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30681028	Eh
Dispersion correction	-0.01064328	Eh
Final Single Point Energy	-934.22605392	Eh
CPCM Dielectric	-0.07922898	Eh
Nuclear Repulsion	907.56714374	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF238_orca
B	0.637332	-1.087831	-0.175360
F	-0.404815	-1.507671	-0.991287
F	0.144543	-0.619336	1.045966
F	1.530822	-2.125967	0.047601
O	1.355859	0.007927	-0.904718
H	2.172348	0.426779	-0.416295
H	0.752079	0.768104	-1.266725
H	-2.691525	2.226122	-0.070344
H	-1.726337	-0.063911	2.083325
O	-0.098233	1.852991	-1.801947
H	-0.058559	2.575530	-1.164170
O	3.356284	0.984405	0.244820
H	3.064314	1.398963	1.064702
H	-1.037421	1.552352	-1.776219
H	3.868541	0.184890	0.523935
O	-2.616415	2.637099	0.813370
H	-3.476958	3.037618	0.969610
O	-2.643775	0.224887	2.131655
H	-2.629346	1.124948	1.738971
O	-2.690510	1.172784	-1.548520
H	-2.977653	0.325160	-1.127352
H	-3.328607	1.365033	-2.242609
O	4.582008	-1.310420	0.899930
H	5.140901	-1.521230	0.144217
H	3.825868	-1.900364	0.804747
O	-3.426598	-1.025915	-0.181819
H	-2.701781	-1.634602	-0.357787
H	-3.207039	-0.639085	0.695941

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	O5	1.499643
B1	F4	1.387718
B1	F3	1.397843
B1	F2	1.388551
O5	H7	1.036083
O5	H6	1.039542
H8	O16	0.977494
H9	O18	0.963033
O10	H11	0.964570
O10	H14	0.986468
O12	H15	0.989715
O12	H13	0.964008
O16	H17	0.961957
O18	H19	0.982099
O20	H22	0.962230
O20	H21	0.989091
O23	H25	0.963764
O23	H24	0.963278
O26	H28	0.984026
O26	H27	0.962717

Solvation input


CPCM Dielectric	-0.07925314Eh
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	-934.30674047	Eh
Nuclear Repulsion	907.27609129	Eh
Electronic Energy	-1841.58283177	Eh
One Electron Energy	-3103.03980549	Eh
Two Electron Energy	1261.45697372	Eh
Potential Energy	-1862.83905729	Eh
Kinetic Energy	928.53231682	Eh
Virial Ratio	2.00621887

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.90446	6.55266	0.64820
y	14.06380	-11.85538	2.20842
z	-0.01575	-0.68350	-0.69924
μ [Debye]			6.11419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30674047	Eh
Dispersion correction	-0.01063692	Eh
Final Single Point Energy	-934.22608508	Eh
CPCM Dielectric	-0.07925314	Eh
Nuclear Repulsion	907.27609129	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF238_orca
B	0.643777	-1.088604	-0.175339
F	-0.398139	-1.513016	-0.988223
F	0.152559	-0.621004	1.046535
F	1.541739	-2.125895	0.045163
O	1.358780	0.007233	-0.907323
H	2.174510	0.427884	-0.418909
H	0.751807	0.766342	-1.267728
H	-2.694521	2.226357	-0.066877
H	-1.729605	-0.060079	2.087760
O	-0.101099	1.848294	-1.802316
H	-0.062325	2.572868	-1.167283
O	3.356975	0.984183	0.245402
H	3.064257	1.396765	1.065896
H	-1.040735	1.549666	-1.777072
H	3.868652	0.184171	0.524108
O	-2.616976	2.640246	0.814934
H	-3.479272	3.037775	0.973068
O	-2.647528	0.226237	2.132817
H	-2.634094	1.126386	1.740388
O	-2.695263	1.175002	-1.549932
H	-2.982477	0.327456	-1.128135
H	-3.335029	1.368107	-2.241851
O	4.581886	-1.312031	0.901384
H	5.141082	-1.523685	0.146080
H	3.825608	-1.901854	0.806413
O	-3.424430	-1.022629	-0.185665
H	-2.699368	-1.630049	-0.362262
H	-3.205445	-0.636898	0.692617

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	O5	1.499296
B1	F4	1.389579
B1	F3	1.397469
B1	F2	1.387982
O5	H7	1.036607
O5	H6	1.039669
H8	O16	0.977194
H9	O18	0.962595
O10	H11	0.964250
O10	H14	0.986272
O12	H15	0.989702
O12	H13	0.963908
O16	H17	0.962595
O18	H19	0.982064
O20	H22	0.961947
O20	H21	0.989312
O23	H25	0.963778
O23	H24	0.963318
O26	H28	0.983932
O26	H27	0.962216

Solvation input


CPCM Dielectric	-0.07924114Eh
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	-934.30666262	Eh
Nuclear Repulsion	906.94823491	Eh
Electronic Energy	-1841.25489753	Eh
One Electron Energy	-3102.37911654	Eh
Two Electron Energy	1261.12421901	Eh
Potential Energy	-1862.83858312	Eh
Kinetic Energy	928.53192050	Eh
Virial Ratio	2.00621922

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.98086	6.60274	0.62188
y	14.08043	-11.86690	2.21353
z	-0.01314	-0.67863	-0.69177
μ [Debye]			6.10296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30666262	Eh
Dispersion correction	-0.01062971	Eh
Final Single Point Energy	-934.22608906	Eh
CPCM Dielectric	-0.07924114	Eh
Nuclear Repulsion	906.94823491	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF238_orca
B	0.643777	-1.088604	-0.175339
F	-0.398139	-1.513016	-0.988223
F	0.152559	-0.621004	1.046535
F	1.541739	-2.125895	0.045163
O	1.358780	0.007233	-0.907323
H	2.174510	0.427884	-0.418909
H	0.751807	0.766342	-1.267728
H	-2.694521	2.226357	-0.066877
H	-1.729605	-0.060079	2.087760
O	-0.101099	1.848294	-1.802316
H	-0.062325	2.572868	-1.167283
O	3.356975	0.984183	0.245402
H	3.064257	1.396765	1.065896
H	-1.040735	1.549666	-1.777072
H	3.868652	0.184171	0.524108
O	-2.616976	2.640246	0.814934
H	-3.479272	3.037775	0.973068
O	-2.647528	0.226237	2.132817
H	-2.634094	1.126386	1.740388
O	-2.695263	1.175002	-1.549932
H	-2.982477	0.327456	-1.128135
H	-3.335029	1.368107	-2.241851
O	4.581886	-1.312031	0.901384
H	5.141082	-1.523685	0.146080
H	3.825608	-1.901854	0.806413
O	-3.424430	-1.022629	-0.185665
H	-2.699368	-1.630049	-0.362262
H	-3.205445	-0.636898	0.692617

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	O5	1.499296
B1	F4	1.389579
B1	F3	1.397469
B1	F2	1.387982
O5	H7	1.036607
O5	H6	1.039669
H8	O16	0.977194
H9	O18	0.962595
O10	H11	0.964250
O10	H14	0.986272
O12	H15	0.989702
O12	H13	0.963908
O16	H17	0.962595
O18	H19	0.982064
O20	H22	0.961947
O20	H21	0.989312
O23	H25	0.963778
O23	H24	0.963318
O26	H28	0.983932
O26	H27	0.962216

Solvation input


CPCM Dielectric	-0.07922472Eh
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	-934.30670393	Eh
Nuclear Repulsion	906.94823491	Eh
Electronic Energy	-1841.25493884	Eh
One Electron Energy	-3102.37920568	Eh
Two Electron Energy	1261.12426684	Eh
Potential Energy	-1862.83924759	Eh
Kinetic Energy	928.53254366	Eh
Virial Ratio	2.00621859

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.98086	6.60168	0.62082
y	14.08043	-11.86656	2.21387
z	-0.01314	-0.67856	-0.69171
μ [Debye]			6.10302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30670393	Eh
Dispersion correction	-0.01062971	Eh
Final Single Point Energy	-934.22613038	Eh
CPCM Dielectric	-0.07922472	Eh
Nuclear Repulsion	906.94823491	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF238_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495885
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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