/8H2O/8h2O-BF3/water CONF16

Title:	/8H2O/8h2O-BF3/water CONF16_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495861
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 CONF16_orca
B	0.559967	-1.399681	0.326824
F	0.112895	-0.978132	-0.935192
F	-0.019770	-2.628696	0.622132
F	1.941224	-1.498923	0.328656
O	0.157705	-0.423614	1.376088
H	0.628114	0.509105	1.311437
H	-0.882344	-0.243904	1.453851
H	3.655525	0.394772	-0.069935
H	-2.512043	0.702553	-1.390596
O	-2.273705	0.029625	1.521934
H	-2.694367	-0.844016	1.354896
O	1.235159	1.823972	1.200269
H	0.687909	2.270866	0.519884
H	-2.450619	0.565913	0.709544
H	2.098953	1.671457	0.751567
O	3.473358	1.310240	-0.296701
H	2.940574	1.253365	-1.108559
O	-2.622409	1.423614	-0.764250
H	-1.802768	1.951173	-0.856372
O	-0.221770	2.759699	-0.958000
H	-0.182843	3.691163	-1.196487
H	0.353323	2.293719	-1.597400
O	1.535526	1.156912	-2.365973
H	1.117316	0.324448	-2.105357
H	1.652886	1.097905	-3.320512
O	-3.172202	-2.491579	0.940927
H	-3.325008	-2.960902	1.764281
H	-2.298770	-2.785280	0.661922

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	1.488448
B1	F4	1.384819
B1	F3	1.390604
B1	F2	1.403660
O5	H6	1.046627
O5	H7	1.058322
H8	O16	0.960567
H9	O18	0.961467
O10	H14	0.989384
O10	H11	0.983924
O12	H13	0.980877
O12	H15	0.985259
O16	H17	0.972732
O18	H19	0.979090
O20	H21	0.962298
O20	H22	0.978111
O23	H25	0.963535
O23	H24	0.967376
O26	H27	0.959961
O26	H28	0.962802

Solvation input


CPCM Dielectric	-0.07844456Eh
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	-934.31620917	Eh
Nuclear Repulsion	942.84675246	Eh
Electronic Energy	-1877.16296163	Eh
One Electron Energy	-3173.67038859	Eh
Two Electron Energy	1296.50742696	Eh
Potential Energy	-1862.85917077	Eh
Kinetic Energy	928.54296160	Eh
Virial Ratio	2.00621753

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.79046	5.60269	-0.18777
y	15.84926	-14.73715	1.11211
z	-3.78715	0.79196	-2.99518
μ [Debye]			8.13501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31620917	Eh
Dispersion correction	-0.01167687	Eh
Final Single Point Energy	-934.23066892	Eh
CPCM Dielectric	-0.07844456	Eh
Nuclear Repulsion	942.84675246	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF16_orca
B	0.558840	-1.393616	0.327028
F	0.102275	-0.968653	-0.932205
F	-0.015239	-2.626627	0.623884
F	1.942152	-1.490928	0.320586
O	0.160548	-0.419632	1.381517
H	0.630917	0.513142	1.316863
H	-0.880076	-0.240690	1.460742
H	3.650340	0.388761	-0.073733
H	-2.517596	0.703375	-1.401585
O	-2.273346	0.026396	1.521038
H	-2.692658	-0.847323	1.351088
O	1.240012	1.827684	1.203819
H	0.694051	2.274502	0.522483
H	-2.448266	0.562914	0.708046
H	2.102568	1.673437	0.753042
O	3.473289	1.307770	-0.297786
H	2.941784	1.256016	-1.111746
O	-2.619988	1.417814	-0.764616
H	-1.798988	1.942862	-0.858309
O	-0.221308	2.755399	-0.955031
H	-0.186055	3.687151	-1.195154
H	0.356763	2.291873	-1.594220
O	1.536834	1.157814	-2.366287
H	1.119864	0.325670	-2.106351
H	1.650474	1.100419	-3.320918
O	-3.173828	-2.492768	0.936351
H	-3.336684	-2.950149	1.767550
H	-2.304876	-2.806836	0.662757

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	1.489707
B1	F4	1.386746
B1	F3	1.392123
B1	F2	1.405245
O5	H6	1.046659
O5	H7	1.058865
H8	O16	0.962354
H9	O18	0.962620
O10	H14	0.989649
O10	H11	0.983916
O12	H13	0.980785
O12	H15	0.985391
O16	H17	0.973502
O18	H19	0.979027
O20	H21	0.962841
O20	H22	0.978563
O23	H25	0.963083
O23	H24	0.966382
O26	H27	0.962606
O26	H28	0.963623

Solvation input


CPCM Dielectric	-0.07843773Eh
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	-934.31624828	Eh
Nuclear Repulsion	942.90153179	Eh
Electronic Energy	-1877.21778007	Eh
One Electron Energy	-3173.83902705	Eh
Two Electron Energy	1296.62124698	Eh
Potential Energy	-1862.83700374	Eh
Kinetic Energy	928.52075546	Eh
Virial Ratio	2.00624164

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.79165	5.58142	-0.21023
y	15.79469	-14.68823	1.10646
z	-3.78635	0.78484	-3.00152
μ [Debye]			8.14865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31624828	Eh
Dispersion correction	-0.01167754	Eh
Final Single Point Energy	-934.23075698	Eh
CPCM Dielectric	-0.07843773	Eh
Nuclear Repulsion	942.90153179	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF16_orca
B	0.558861	-1.383307	0.327524
F	0.090414	-0.954874	-0.928099
F	-0.005444	-2.622300	0.625346
F	1.944686	-1.475182	0.310762
O	0.164362	-0.413348	1.389067
H	0.634976	0.519454	1.325403
H	-0.877743	-0.237512	1.465367
H	3.640009	0.380412	-0.080440
H	-2.524924	0.703988	-1.416196
O	-2.271894	0.021866	1.517485
H	-2.685131	-0.854688	1.346080
O	1.249455	1.832933	1.211235
H	0.702704	2.278686	0.529923
H	-2.445159	0.554166	0.700719
H	2.109061	1.675626	0.755156
O	3.474016	1.303478	-0.301122
H	2.941343	1.259244	-1.115477
O	-2.617555	1.409708	-0.766845
H	-1.793426	1.930378	-0.859725
O	-0.219145	2.747697	-0.948949
H	-0.190424	3.678842	-1.193729
H	0.360408	2.286121	-1.588964
O	1.539557	1.160900	-2.367356
H	1.122911	0.328647	-2.109500
H	1.647200	1.107678	-3.322735
O	-3.181524	-2.494839	0.932113
H	-3.357895	-2.933276	1.772900
H	-2.317925	-2.834726	0.668880

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	1.491081
B1	F4	1.388968
B1	F3	1.393643
B1	F2	1.406978
O5	H6	1.046733
O5	H7	1.059586
H8	O16	0.963486
H9	O18	0.963472
O10	H14	0.990187
O10	H11	0.984120
O12	H13	0.980723
O12	H15	0.985736
O16	H17	0.974100
O18	H19	0.979241
O20	H21	0.963210
O20	H22	0.979057
O23	H25	0.962896
O23	H24	0.965779
O26	H27	0.964498
O26	H28	0.964685

Solvation input


CPCM Dielectric	-0.07865484Eh
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	-934.31624682	Eh
Nuclear Repulsion	943.03834785	Eh
Electronic Energy	-1877.35459467	Eh
One Electron Energy	-3174.15939672	Eh
Two Electron Energy	1296.80480206	Eh
Potential Energy	-1862.81376908	Eh
Kinetic Energy	928.49752226	Eh
Virial Ratio	2.00626682

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.81931	5.56200	-0.25732
y	15.69631	-14.60693	1.08938
z	-3.78690	0.77610	-3.01081
μ [Debye]			8.16464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31624682	Eh
Dispersion correction	-0.01168181	Eh
Final Single Point Energy	-934.2307929	Eh
CPCM Dielectric	-0.07865484	Eh
Nuclear Repulsion	943.03834785	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF16_orca
B	0.559598	-1.376921	0.327574
F	0.087760	-0.945784	-0.926029
F	-0.001595	-2.617744	0.623749
F	1.946039	-1.466365	0.307421
O	0.166437	-0.409838	1.392547
H	0.638530	0.522200	1.330685
H	-0.876379	-0.234407	1.466547
H	3.633353	0.376688	-0.084913
H	-2.529920	0.701802	-1.422483
O	-2.271138	0.018281	1.513161
H	-2.682847	-0.858726	1.339476
O	1.255869	1.835414	1.216515
H	0.708275	2.280660	0.535547
H	-2.443794	0.550887	0.696029
H	2.113930	1.676367	0.757936
O	3.473919	1.301174	-0.303960
H	2.940356	1.260799	-1.117976
O	-2.616538	1.404970	-0.769958
H	-1.788417	1.919974	-0.861282
O	-0.217508	2.742105	-0.944402
H	-0.194172	3.672680	-1.191865
H	0.363659	2.282416	-1.584503
O	1.540923	1.163405	-2.368733
H	1.124736	0.330120	-2.113141
H	1.645322	1.114276	-3.324781
O	-3.188159	-2.496283	0.933884
H	-3.368938	-2.926900	1.777209
H	-2.327554	-2.845471	0.674574

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	1.491306
B1	F4	1.389469
B1	F3	1.393664
B1	F2	1.407136
O5	H6	1.046611
O5	H7	1.060055
H8	O16	0.963367
H9	O18	0.963191
O10	H14	0.990547
O10	H11	0.984283
O12	H13	0.980725
O12	H15	0.985829
O16	H17	0.974136
O18	H19	0.979466
O20	H21	0.963199
O20	H22	0.979182
O23	H25	0.962985
O23	H24	0.965869
O26	H27	0.964007
O26	H28	0.964269

Solvation input


CPCM Dielectric	-0.07868929Eh
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	-934.31628975	Eh
Nuclear Repulsion	943.26293768	Eh
Electronic Energy	-1877.57922743	Eh
One Electron Energy	-3174.61555479	Eh
Two Electron Energy	1297.03632735	Eh
Potential Energy	-1862.80711184	Eh
Kinetic Energy	928.49082209	Eh
Virial Ratio	2.00627413

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.83963	5.55748	-0.28214
y	15.63407	-14.55580	1.07827
z	-3.78482	0.77031	-3.01450
μ [Debye]			8.16922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31628975	Eh
Dispersion correction	-0.01168616	Eh
Final Single Point Energy	-934.23080516	Eh
CPCM Dielectric	-0.07868929	Eh
Nuclear Repulsion	943.26293768	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF16_orca
B	0.561069	-1.373971	0.327320
F	0.092042	-0.941820	-0.926270
F	-0.001686	-2.613803	0.621065
F	1.947124	-1.463502	0.309309
O	0.166858	-0.408143	1.392564
H	0.640667	0.522863	1.332808
H	-0.876442	-0.232749	1.463603
H	3.631556	0.376606	-0.087748
H	-2.528716	0.698450	-1.424808
O	-2.270433	0.017459	1.509056
H	-2.682647	-0.860338	1.339794
O	1.260101	1.836094	1.220302
H	0.711483	2.281053	0.540007
H	-2.445231	0.547068	0.690264
H	2.117446	1.676700	0.760641
O	3.473153	1.300686	-0.306565
H	2.938630	1.260365	-1.119701
O	-2.616632	1.401947	-0.773846
H	-1.787632	1.916221	-0.862374
O	-0.217009	2.738085	-0.940598
H	-0.195433	3.668354	-1.188490
H	0.364080	2.279045	-1.581216
O	1.540868	1.166194	-2.370691
H	1.125624	0.331635	-2.116637
H	1.645184	1.119426	-3.326942
O	-3.193668	-2.495766	0.939050
H	-3.374024	-2.927294	1.780504
H	-2.334611	-2.845077	0.678453

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	1.490963
B1	F4	1.389060
B1	F3	1.392897
B1	F2	1.406495
O5	H6	1.046345
O5	H7	1.060323
H8	O16	0.962755
H9	O18	0.962491
O10	H14	0.990687
O10	H11	0.984428
O12	H13	0.980699
O12	H15	0.985766
O16	H17	0.973925
O18	H19	0.979569
O20	H21	0.962973
O20	H22	0.979170
O23	H25	0.963060
O23	H24	0.966157
O26	H27	0.962699
O26	H28	0.963280

Solvation input


CPCM Dielectric	-0.07869369Eh
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	-934.31634544	Eh
Nuclear Repulsion	943.44108975	Eh
Electronic Energy	-1877.75743519	Eh
One Electron Energy	-3174.97352704	Eh
Two Electron Energy	1297.21609186	Eh
Potential Energy	-1862.82294151	Eh
Kinetic Energy	928.50659607	Eh
Virial Ratio	2.00625709

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.85697	5.56535	-0.29162
y	15.60148	-14.53421	1.06726
z	-3.78165	0.76773	-3.01393
μ [Debye]			8.16066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31634544	Eh
Dispersion correction	-0.01168809	Eh
Final Single Point Energy	-934.2308211	Eh
CPCM Dielectric	-0.07869369	Eh
Nuclear Repulsion	943.44108975	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF16_orca
B	0.561069	-1.373971	0.327320
F	0.092042	-0.941820	-0.926270
F	-0.001686	-2.613803	0.621065
F	1.947124	-1.463502	0.309309
O	0.166858	-0.408143	1.392564
H	0.640667	0.522863	1.332808
H	-0.876442	-0.232749	1.463603
H	3.631556	0.376606	-0.087748
H	-2.528716	0.698450	-1.424808
O	-2.270433	0.017459	1.509056
H	-2.682647	-0.860338	1.339794
O	1.260101	1.836094	1.220302
H	0.711483	2.281053	0.540007
H	-2.445231	0.547068	0.690264
H	2.117446	1.676700	0.760641
O	3.473153	1.300686	-0.306565
H	2.938630	1.260365	-1.119701
O	-2.616632	1.401947	-0.773846
H	-1.787632	1.916221	-0.862374
O	-0.217009	2.738085	-0.940598
H	-0.195433	3.668354	-1.188490
H	0.364080	2.279045	-1.581216
O	1.540868	1.166194	-2.370691
H	1.125624	0.331635	-2.116637
H	1.645184	1.119426	-3.326942
O	-3.193668	-2.495766	0.939050
H	-3.374024	-2.927294	1.780504
H	-2.334611	-2.845077	0.678453

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	1.490963
B1	F4	1.389060
B1	F3	1.392897
B1	F2	1.406495
O5	H6	1.046345
O5	H7	1.060323
H8	O16	0.962755
H9	O18	0.962491
O10	H14	0.990687
O10	H11	0.984428
O12	H13	0.980699
O12	H15	0.985766
O16	H17	0.973925
O18	H19	0.979569
O20	H21	0.962973
O20	H22	0.979170
O23	H25	0.963060
O23	H24	0.966157
O26	H27	0.962699
O26	H28	0.963280

Solvation input


CPCM Dielectric	-0.07869414Eh
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	-934.31631279	Eh
Nuclear Repulsion	943.44108975	Eh
Electronic Energy	-1877.75740254	Eh
One Electron Energy	-3174.97160048	Eh
Two Electron Energy	1297.21419794	Eh
Potential Energy	-1862.82067763	Eh
Kinetic Energy	928.50436484	Eh
Virial Ratio	2.00625947

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.85697	5.56531	-0.29166
y	15.60148	-14.53438	1.06709
z	-3.78165	0.76767	-3.01398
μ [Debye]			8.16064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31631279	Eh
Dispersion correction	-0.01168809	Eh
Final Single Point Energy	-934.23078845	Eh
CPCM Dielectric	-0.07869414	Eh
Nuclear Repulsion	943.44108975	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