/8H2O/8h2O-BF3/water CONF22

Title:	/8H2O/8h2O-BF3/water CONF22_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495877
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF22_orca
B	0.560957	-1.864296	0.078672
F	-0.362014	-1.196074	-0.729091
F	0.092450	-3.133200	0.371053
F	1.797773	-1.926013	-0.564455
O	0.771775	-1.125799	1.366411
H	1.084841	-0.123997	1.240950
H	-0.045366	-1.122647	2.002067
H	-1.077989	3.153879	1.272316
H	-0.726357	2.397481	-2.272960
O	-1.240575	-1.066310	2.876778
H	-1.621176	-1.951441	2.886145
O	1.459597	1.238400	1.045543
H	0.598753	1.707443	0.922894
H	-1.877002	-0.509004	2.355561
H	1.893485	1.256014	0.168889
O	-0.967559	2.368624	0.725436
H	-1.063796	2.679948	-0.214522
O	-1.185175	3.131569	-1.802044
H	-2.113520	3.025533	-2.032590
O	0.094642	1.051147	-2.982312
H	0.974153	1.066369	-2.562519
H	-0.347845	0.307184	-2.561840
O	2.486464	0.929865	-1.525266
H	3.347826	1.239887	-1.824397
H	2.573425	-0.028159	-1.450178
O	-2.809704	0.450895	1.352144
H	-2.189388	1.173057	1.110346
H	-2.872925	-0.086668	0.555893

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	1.383872
B1	F4	1.395398
B1	O5	1.499364
B1	F2	1.396738
O5	H7	1.035272
O5	H6	1.057052
H8	O16	0.963275
H9	O18	0.985475
O10	H11	0.963536
O10	H14	0.993628
O12	H15	0.978310
O12	H13	0.987976
O16	H17	0.994839
O18	H19	0.962403
O20	H21	0.974678
O20	H22	0.962327
O23	H24	0.963087
O23	H25	0.964889
O26	H27	0.982230
O26	H28	0.962801

Solvation input


CPCM Dielectric	-0.07756087Eh
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	-934.31541242	Eh
Nuclear Repulsion	934.58152758	Eh
Electronic Energy	-1868.89693999	Eh
One Electron Energy	-3157.19887200	Eh
Two Electron Energy	1288.30193201	Eh
Potential Energy	-1862.84888030	Eh
Kinetic Energy	928.53346788	Eh
Virial Ratio	2.00622696

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.62137	5.13253	-0.48884
y	21.32990	-18.92348	2.40642
z	0.44154	-1.07959	-0.63804
μ [Debye]			6.44882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31541242	Eh
Dispersion correction	-0.0113491	Eh
Final Single Point Energy	-934.23156451	Eh
CPCM Dielectric	-0.07756087	Eh
Nuclear Repulsion	934.58152758	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF22_orca
B	0.562113	-1.868001	0.080814
F	-0.365855	-1.207258	-0.727475
F	0.101423	-3.139573	0.378120
F	1.798293	-1.925606	-0.564712
O	0.770914	-1.125445	1.365728
H	1.082759	-0.123649	1.240253
H	-0.046319	-1.124751	2.001561
H	-1.076263	3.158580	1.273122
H	-0.727047	2.397797	-2.271724
O	-1.242463	-1.069217	2.875731
H	-1.624744	-1.953934	2.886684
O	1.459329	1.239193	1.043805
H	0.599387	1.710928	0.924378
H	-1.878760	-0.513556	2.352370
H	1.889728	1.255680	0.165404
O	-0.966155	2.373090	0.726650
H	-1.065131	2.683178	-0.213511
O	-1.186230	3.131959	-1.801016
H	-2.114601	3.026375	-2.032021
O	0.094793	1.052811	-2.982296
H	0.974759	1.066661	-2.562983
H	-0.345794	0.306455	-2.563338
O	2.485486	0.927852	-1.526114
H	3.344926	1.244252	-1.824578
H	2.579494	-0.029533	-1.453087
O	-2.806927	0.452949	1.352283
H	-2.186384	1.175633	1.112119
H	-2.874984	-0.079178	0.552757

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	1.384746
B1	F4	1.395766
B1	O5	1.498663
B1	F2	1.396795
O5	H7	1.035449
O5	H6	1.056687
H8	O16	0.963198
H9	O18	0.985601
O10	H11	0.963838
O10	H14	0.993750
O12	H15	0.978317
O12	H13	0.988077
O16	H17	0.994914
O18	H19	0.962488
O20	H21	0.974862
O20	H22	0.962647
O23	H24	0.963238
O23	H25	0.964757
O26	H27	0.982357
O26	H28	0.962825

Solvation input


CPCM Dielectric	-0.07765134Eh
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	-934.31533245	Eh
Nuclear Repulsion	934.24038526	Eh
Electronic Energy	-1868.55571770	Eh
One Electron Energy	-3156.53402211	Eh
Two Electron Energy	1287.97830440	Eh
Potential Energy	-1862.84291155	Eh
Kinetic Energy	928.52757910	Eh
Virial Ratio	2.00623326

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.63880	5.14298	-0.49582
y	21.37866	-18.95601	2.42264
z	0.41611	-1.06325	-0.64714
μ [Debye]			6.49718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31533245	Eh
Dispersion correction	-0.01133922	Eh
Final Single Point Energy	-934.23155591	Eh
CPCM Dielectric	-0.07765134	Eh
Nuclear Repulsion	934.24038526	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF22_orca
B	0.564634	-1.875906	0.087723
F	-0.372624	-1.229501	-0.721440
F	0.115794	-3.150682	0.396755
F	1.799654	-1.929039	-0.562007
O	0.770010	-1.124634	1.366125
H	1.080673	-0.123762	1.238463
H	-0.047417	-1.127316	2.001963
H	-1.072266	3.170188	1.277119
H	-0.730496	2.396996	-2.268994
O	-1.247618	-1.079807	2.871279
H	-1.636724	-1.962018	2.875008
O	1.456937	1.241410	1.039579
H	0.598410	1.714948	0.917173
H	-1.880053	-0.517212	2.349690
H	1.888090	1.253572	0.161191
O	-0.964805	2.384619	0.730367
H	-1.062668	2.694612	-0.210204
O	-1.190192	3.131403	-1.798713
H	-2.118854	3.025770	-2.028741
O	0.094931	1.054684	-2.981761
H	0.974974	1.068149	-2.561559
H	-0.342372	0.305164	-2.564096
O	2.484321	0.928113	-1.529020
H	3.340888	1.252251	-1.827793
H	2.586981	-0.028638	-1.459806
O	-2.801005	0.456959	1.350395
H	-2.180678	1.181252	1.113861
H	-2.872782	-0.067875	0.546374

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	1.386366
B1	F4	1.396512
B1	O5	1.496964
B1	F2	1.396795
O5	H7	1.035608
O5	H6	1.055724
H8	O16	0.963122
H9	O18	0.985819
O10	H11	0.964217
O10	H14	0.994255
O12	H15	0.978574
O12	H13	0.988074
O16	H17	0.995162
O18	H19	0.962541
O20	H21	0.975309
O20	H22	0.963046
O23	H24	0.963347
O23	H25	0.964729
O26	H27	0.982524
O26	H28	0.962836

Solvation input


CPCM Dielectric	-0.07784140Eh
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	-934.31521988	Eh
Nuclear Repulsion	933.55168981	Eh
Electronic Energy	-1867.86690969	Eh
One Electron Energy	-3155.17430115	Eh
Two Electron Energy	1287.30739146	Eh
Potential Energy	-1862.83792821	Eh
Kinetic Energy	928.52270833	Eh
Virial Ratio	2.00623842

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.65921	5.16647	-0.49274
y	21.48443	-19.02517	2.45926
z	0.33409	-1.00711	-0.67303
μ [Debye]			6.60071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31521988	Eh
Dispersion correction	-0.01132277	Eh
Final Single Point Energy	-934.23160012	Eh
CPCM Dielectric	-0.0778414	Eh
Nuclear Repulsion	933.55168981	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF22_orca
B	0.566904	-1.887316	0.103670
F	-0.390529	-1.269500	-0.704846
F	0.141484	-3.166653	0.435852
F	1.797765	-1.930114	-0.556297
O	0.768066	-1.121164	1.370823
H	1.074996	-0.121952	1.238558
H	-0.049948	-1.130800	2.005879
H	-1.062037	3.192494	1.282018
H	-0.735302	2.395350	-2.262202
O	-1.260656	-1.101341	2.859470
H	-1.653089	-1.982306	2.846708
O	1.457400	1.243958	1.028507
H	0.601045	1.724127	0.916624
H	-1.884964	-0.532142	2.334599
H	1.877802	1.251169	0.144562
O	-0.957517	2.405105	0.737295
H	-1.065776	2.709034	-0.204607
O	-1.195416	3.130560	-1.793563
H	-2.124413	3.024516	-2.021916
O	0.093323	1.055129	-2.976650
H	0.974720	1.067721	-2.557888
H	-0.337820	0.299098	-2.563685
O	2.482940	0.927347	-1.538120
H	3.332456	1.272223	-1.835127
H	2.607027	-0.027717	-1.475663
O	-2.788362	0.466180	1.345047
H	-2.167092	1.193065	1.118998
H	-2.867275	-0.042346	0.530911

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	1.388535
B1	F4	1.397286
B1	O5	1.494367
B1	F2	1.397166
O5	H7	1.035633
O5	H6	1.053625
H8	O16	0.963135
H9	O18	0.985830
O10	H11	0.964503
O10	H14	0.994604
O12	H15	0.978851
O12	H13	0.988142
O16	H17	0.995627
O18	H19	0.962510
O20	H21	0.975900
O20	H22	0.963331
O23	H24	0.963758
O23	H25	0.965114
O26	H27	0.982566
O26	H28	0.963142

Solvation input


CPCM Dielectric	-0.07817513Eh
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	-934.31503154	Eh
Nuclear Repulsion	932.73533545	Eh
Electronic Energy	-1867.05036699	Eh
One Electron Energy	-3153.57816317	Eh
Two Electron Energy	1286.52779618	Eh
Potential Energy	-1862.83212631	Eh
Kinetic Energy	928.51709476	Eh
Virial Ratio	2.00624430

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.67620	5.18500	-0.49120
y	21.64970	-19.12790	2.52180
z	0.15054	-0.87986	-0.72932
μ [Debye]			6.78839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31503154	Eh
Dispersion correction	-0.01130206	Eh
Final Single Point Energy	-934.23162694	Eh
CPCM Dielectric	-0.07817513	Eh
Nuclear Repulsion	932.73533545	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF22_orca
B	0.565018	-1.882418	0.101802
F	-0.386961	-1.255507	-0.705306
F	0.131875	-3.159157	0.427976
F	1.795840	-1.928888	-0.556701
O	0.769281	-1.121047	1.372189
H	1.077266	-0.121664	1.240085
H	-0.049117	-1.128563	2.006698
H	-1.063614	3.186556	1.281141
H	-0.734307	2.394790	-2.263077
O	-1.259221	-1.097582	2.860539
H	-1.647542	-1.980101	2.848540
O	1.458468	1.243377	1.030505
H	0.601553	1.721760	0.916505
H	-1.884941	-0.530480	2.335622
H	1.881114	1.251194	0.147817
O	-0.958368	2.399545	0.736001
H	-1.063550	2.704974	-0.205559
O	-1.194225	3.129983	-1.794414
H	-2.123158	3.023410	-2.022686
O	0.092875	1.053292	-2.976475
H	0.974224	1.066234	-2.558141
H	-0.340403	0.299404	-2.562490
O	2.483655	0.927942	-1.537237
H	3.334156	1.269273	-1.834521
H	2.603402	-0.027329	-1.474172
O	-2.790917	0.463699	1.344511
H	-2.169596	1.189848	1.116818
H	-2.867072	-0.048822	0.532983

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	1.387107
B1	F4	1.396678
B1	O5	1.495089
B1	F2	1.396676
O5	H7	1.035584
O5	H6	1.054074
H8	O16	0.963141
H9	O18	0.985737
O10	H11	0.964249
O10	H14	0.994318
O12	H15	0.978687
O12	H13	0.988003
O16	H17	0.995432
O18	H19	0.962488
O20	H21	0.975678
O20	H22	0.963048
O23	H24	0.963450
O23	H25	0.964810
O26	H27	0.982434
O26	H28	0.962837

Solvation input


CPCM Dielectric	-0.07802575Eh
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	-934.31514081	Eh
Nuclear Repulsion	933.25092758	Eh
Electronic Energy	-1867.56606840	Eh
One Electron Energy	-3154.59909455	Eh
Two Electron Energy	1287.03302616	Eh
Potential Energy	-1862.84099462	Eh
Kinetic Energy	928.52585380	Eh
Virial Ratio	2.00623492

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.65238	5.16869	-0.48369
y	21.58551	-19.08370	2.50181
z	0.17471	-0.89633	-0.72162
μ [Debye]			6.73157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31514081	Eh
Dispersion correction	-0.01131353	Eh
Final Single Point Energy	-934.23164267	Eh
CPCM Dielectric	-0.07802575	Eh
Nuclear Repulsion	933.25092758	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF22_orca
B	0.565018	-1.882418	0.101802
F	-0.386961	-1.255507	-0.705306
F	0.131875	-3.159157	0.427976
F	1.795840	-1.928888	-0.556701
O	0.769281	-1.121047	1.372189
H	1.077266	-0.121664	1.240085
H	-0.049117	-1.128563	2.006698
H	-1.063614	3.186556	1.281141
H	-0.734307	2.394790	-2.263077
O	-1.259221	-1.097582	2.860539
H	-1.647542	-1.980101	2.848540
O	1.458468	1.243377	1.030505
H	0.601553	1.721760	0.916505
H	-1.884941	-0.530480	2.335622
H	1.881114	1.251194	0.147817
O	-0.958368	2.399545	0.736001
H	-1.063550	2.704974	-0.205559
O	-1.194225	3.129983	-1.794414
H	-2.123158	3.023410	-2.022686
O	0.092875	1.053292	-2.976475
H	0.974224	1.066234	-2.558141
H	-0.340403	0.299404	-2.562490
O	2.483655	0.927942	-1.537237
H	3.334156	1.269273	-1.834521
H	2.603402	-0.027329	-1.474172
O	-2.790917	0.463699	1.344511
H	-2.169596	1.189848	1.116818
H	-2.867072	-0.048822	0.532983

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	1.387107
B1	F4	1.396678
B1	O5	1.495089
B1	F2	1.396676
O5	H7	1.035584
O5	H6	1.054074
H8	O16	0.963141
H9	O18	0.985737
O10	H11	0.964249
O10	H14	0.994318
O12	H15	0.978687
O12	H13	0.988003
O16	H17	0.995432
O18	H19	0.962488
O20	H21	0.975678
O20	H22	0.963048
O23	H24	0.963450
O23	H25	0.964810
O26	H27	0.982434
O26	H28	0.962837

Solvation input


CPCM Dielectric	-0.07802615Eh
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	-934.31512196	Eh
Nuclear Repulsion	933.25092758	Eh
Electronic Energy	-1867.56604954	Eh
One Electron Energy	-3154.59773159	Eh
Two Electron Energy	1287.03168205	Eh
Potential Energy	-1862.83965082	Eh
Kinetic Energy	928.52452886	Eh
Virial Ratio	2.00623634

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.65238	5.16862	-0.48376
y	21.58551	-19.08382	2.50169
z	0.17471	-0.89633	-0.72162
μ [Debye]			6.73131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31512196	Eh
Dispersion correction	-0.01131353	Eh
Final Single Point Energy	-934.23162381	Eh
CPCM Dielectric	-0.07802615	Eh
Nuclear Repulsion	933.25092758	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