/9H2O/9Agua-BF3/water CONF32

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF32_orca
B	0.178339	-1.986544	-0.271599
F	-0.371173	-2.577605	-1.409474
F	0.529198	-2.961661	0.658581
F	1.325002	-1.256040	-0.635640
O	-0.851144	-1.107720	0.339405
H	-0.556646	-0.630710	1.228892
H	-1.323452	-0.409051	-0.298190
H	-0.862567	3.518334	-0.359542
H	-0.119466	2.743474	-2.617203
H	2.719157	-1.104883	2.223109
O	-2.007535	0.509555	-1.137721
H	-1.372983	1.218722	-1.395662
O	-0.126152	-0.025908	2.454628
H	0.168545	0.892880	2.259480
H	-2.200094	0.011588	-1.964945
H	0.693842	-0.511112	2.700256
O	-0.252413	2.478611	-1.702585
H	0.629574	2.189528	-1.360311
O	-1.101723	3.886120	0.513519
H	-1.933408	3.455061	0.732660
O	2.179849	-1.414273	2.957093
H	1.918854	-2.303508	2.695199
O	0.763270	2.453649	1.827784
H	1.181016	2.971476	2.522985
H	0.068335	3.032131	1.429149
O	-2.390643	-1.050061	-3.345238
H	-1.725649	-1.698194	-3.089661
H	-3.227878	-1.502889	-3.192727
O	2.015585	1.670654	-0.506392
H	1.896404	0.714452	-0.529007
H	1.700322	1.936080	0.380617

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	1.392548
B1	F4	1.407479
B1	F2	1.395018
B1	O5	1.485090
O5	H6	1.051406
O5	H7	1.057233
H8	O19	0.977086
H9	O17	0.961433
H10	O21	0.961929
O11	H12	0.985955
O11	H15	0.984556
O13	H16	0.983944
O13	H14	0.984429
O17	H18	0.989253
O19	H20	0.962047
O21	H22	0.963040
O23	H25	0.988173
O23	H24	0.962269
O26	H27	0.963127
O26	H28	0.963989
O29	H30	0.963866
O29	H31	0.978073

Solvation input


CPCM Dielectric	-0.08101421Eh
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	-1010.60373191	Eh
Nuclear Repulsion	1065.04248556	Eh
Electronic Energy	-2075.64621747	Eh
One Electron Energy	-3522.74029178	Eh
Two Electron Energy	1447.09407431	Eh
Potential Energy	-2014.93578622	Eh
Kinetic Energy	1004.33205431	Eh
Virial Ratio	2.00624463

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.70123	3.36498	-0.33625
y	22.56084	-20.41116	2.14968
z	3.11365	-3.44041	-0.32676
μ [Debye]			5.59250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60373191	Eh
Dispersion correction	-0.01280432	Eh
Final Single Point Energy	-1010.51214663	Eh
CPCM Dielectric	-0.08101421	Eh
Nuclear Repulsion	1065.04248556	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF32_orca
B	0.177530	-1.989615	-0.265751
F	-0.370804	-2.588272	-1.398376
F	0.527397	-2.958429	0.669180
F	1.323195	-1.259775	-0.629296
O	-0.850079	-1.106354	0.341970
H	-0.554581	-0.628094	1.230991
H	-1.321811	-0.409456	-0.298185
H	-0.860232	3.518764	-0.357899
H	-0.121937	2.752460	-2.618546
H	2.719697	-1.102604	2.220641
O	-2.004135	0.510006	-1.137608
H	-1.372099	1.221390	-1.395681
O	-0.127095	-0.025177	2.458421
H	0.170463	0.892787	2.262936
H	-2.195412	0.011412	-1.964708
H	0.692219	-0.512989	2.702109
O	-0.254332	2.482213	-1.704445
H	0.627632	2.190752	-1.364585
O	-1.101130	3.884703	0.515968
H	-1.933470	3.451962	0.732279
O	2.181479	-1.416769	2.954999
H	1.917543	-2.302473	2.684283
O	0.764210	2.450289	1.827362
H	1.181790	2.970612	2.521112
H	0.064649	3.024883	1.430442
O	-2.387137	-1.047460	-3.346636
H	-1.726817	-1.703377	-3.097497
H	-3.227039	-1.495805	-3.200820
O	2.010867	1.671212	-0.512348
H	1.892974	0.714273	-0.528446
H	1.700825	1.941099	0.375596

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	1.391080
B1	F4	1.406193
B1	F2	1.393521
B1	O5	1.485077
O5	H6	1.051860
O5	H7	1.057353
H8	O19	0.977541
H9	O17	0.962363
H10	O21	0.963151
O11	H12	0.985971
O11	H15	0.984519
O13	H16	0.984185
O13	H14	0.984588
O17	H18	0.989098
O19	H20	0.962728
O21	H22	0.963027
O23	H25	0.988478
O23	H24	0.962496
O26	H27	0.963494
O26	H28	0.963178
O29	H30	0.964308
O29	H31	0.978473

Solvation input


CPCM Dielectric	-0.08103031Eh
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	-1010.60383688	Eh
Nuclear Repulsion	1065.14792219	Eh
Electronic Energy	-2075.75175907	Eh
One Electron Energy	-3522.96510148	Eh
Two Electron Energy	1447.21334241	Eh
Potential Energy	-2014.93719621	Eh
Kinetic Energy	1004.33335933	Eh
Virial Ratio	2.00624342

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.69635	3.35655	-0.33980
y	22.59676	-20.43260	2.16416
z	3.02358	-3.39116	-0.36758
μ [Debye]			5.64609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60383688	Eh
Dispersion correction	-0.01280504	Eh
Final Single Point Energy	-1010.51221614	Eh
CPCM Dielectric	-0.08103031	Eh
Nuclear Repulsion	1065.14792219	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF32_orca
B	0.175799	-1.994792	-0.253840
F	-0.371290	-2.598499	-1.381957
F	0.521742	-2.960025	0.684447
F	1.321929	-1.267388	-0.615709
O	-0.850365	-1.105136	0.348485
H	-0.557009	-0.628814	1.239848
H	-1.318574	-0.407454	-0.293672
H	-0.861156	3.517402	-0.356203
H	-0.126012	2.765903	-2.620851
H	2.721186	-1.101522	2.214527
O	-1.996798	0.508969	-1.139860
H	-1.367270	1.222755	-1.397697
O	-0.127759	-0.024179	2.465535
H	0.169017	0.893752	2.266566
H	-2.186069	0.009360	-1.966889
H	0.693228	-0.510866	2.705826
O	-0.257867	2.489627	-1.707804
H	0.624836	2.198060	-1.369318
O	-1.100955	3.881131	0.519380
H	-1.933145	3.446608	0.734771
O	2.184318	-1.419292	2.949432
H	1.916319	-2.301148	2.669536
O	0.764008	2.445217	1.827806
H	1.184325	2.965959	2.519783
H	0.067685	3.022306	1.428229
O	-2.382786	-1.043676	-3.353589
H	-1.725557	-1.705191	-3.110450
H	-3.224481	-1.488215	-3.210427
O	2.004004	1.674109	-0.520150
H	1.887788	0.716712	-0.537734
H	1.695262	1.940518	0.369443

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	1.389868
B1	F4	1.404877
B1	F2	1.391552
B1	O5	1.485697
O5	H6	1.052363
O5	H7	1.057519
H8	O19	0.977982
H9	O17	0.963000
H10	O21	0.963997
O11	H12	0.986041
O11	H15	0.984586
O13	H16	0.984187
O13	H14	0.985019
O17	H18	0.989317
O19	H20	0.963195
O21	H22	0.963242
O23	H25	0.988716
O23	H24	0.962637
O26	H27	0.963675
O26	H28	0.962580
O29	H30	0.964585
O29	H31	0.978607

Solvation input


CPCM Dielectric	-0.08102833Eh
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	-1010.60382476	Eh
Nuclear Repulsion	1065.12312375	Eh
Electronic Energy	-2075.72694851	Eh
One Electron Energy	-3522.92371474	Eh
Two Electron Energy	1447.19676623	Eh
Potential Energy	-2014.93939174	Eh
Kinetic Energy	1004.33556699	Eh
Virial Ratio	2.00624120

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.67648	3.34081	-0.33567
y	22.65787	-20.47053	2.18734
z	2.87960	-3.29866	-0.41907
μ [Debye]			5.72484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60382476	Eh
Dispersion correction	-0.01280299	Eh
Final Single Point Energy	-1010.51222669	Eh
CPCM Dielectric	-0.08102833	Eh
Nuclear Repulsion	1065.12312375	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF32_orca
B	0.175799	-1.994792	-0.253840
F	-0.371290	-2.598499	-1.381957
F	0.521742	-2.960025	0.684447
F	1.321929	-1.267388	-0.615709
O	-0.850365	-1.105136	0.348485
H	-0.557009	-0.628814	1.239848
H	-1.318574	-0.407454	-0.293672
H	-0.861156	3.517402	-0.356203
H	-0.126012	2.765903	-2.620851
H	2.721186	-1.101522	2.214527
O	-1.996798	0.508969	-1.139860
H	-1.367270	1.222755	-1.397697
O	-0.127759	-0.024179	2.465535
H	0.169017	0.893752	2.266566
H	-2.186069	0.009360	-1.966889
H	0.693228	-0.510866	2.705826
O	-0.257867	2.489627	-1.707804
H	0.624836	2.198060	-1.369318
O	-1.100955	3.881131	0.519380
H	-1.933145	3.446608	0.734771
O	2.184318	-1.419292	2.949432
H	1.916319	-2.301148	2.669536
O	0.764008	2.445217	1.827806
H	1.184325	2.965959	2.519783
H	0.067685	3.022306	1.428229
O	-2.382786	-1.043676	-3.353589
H	-1.725557	-1.705191	-3.110450
H	-3.224481	-1.488215	-3.210427
O	2.004004	1.674109	-0.520150
H	1.887788	0.716712	-0.537734
H	1.695262	1.940518	0.369443

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	1.389868
B1	F4	1.404877
B1	F2	1.391552
B1	O5	1.485697
O5	H6	1.052363
O5	H7	1.057519
H8	O19	0.977982
H9	O17	0.963000
H10	O21	0.963997
O11	H12	0.986041
O11	H15	0.984586
O13	H16	0.984187
O13	H14	0.985019
O17	H18	0.989317
O19	H20	0.963195
O21	H22	0.963242
O23	H25	0.988716
O23	H24	0.962637
O26	H27	0.963675
O26	H28	0.962580
O29	H30	0.964585
O29	H31	0.978607

Solvation input


CPCM Dielectric	-0.08102758Eh
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	-1010.60384180	Eh
Nuclear Repulsion	1065.12312375	Eh
Electronic Energy	-2075.72696556	Eh
One Electron Energy	-3522.92453981	Eh
Two Electron Energy	1447.19757426	Eh
Potential Energy	-2014.94040920	Eh
Kinetic Energy	1004.33656739	Eh
Virial Ratio	2.00624021

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.67648	3.34073	-0.33576
y	22.65787	-20.47053	2.18734
z	2.87960	-3.29865	-0.41905
μ [Debye]			5.72485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.6038418	Eh
Dispersion correction	-0.01280299	Eh
Final Single Point Energy	-1010.51224373	Eh
CPCM Dielectric	-0.08102758	Eh
Nuclear Repulsion	1065.12312375	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF32_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497994
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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