/9H2O/9Agua-BF3/acidity/water CONF43

Title:	/9H2O/9Agua-BF3/acidity/water CONF43_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497831
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 )

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF43_orca
B	-1.412362	-1.553933	-0.572221
F	-2.789356	-1.538887	-0.861492
F	-1.233594	-2.131316	0.707034
F	-0.775279	-2.378705	-1.520633
O	-0.847897	-0.224768	-0.545842
H	-1.089695	0.339297	-1.316310
H	0.681884	3.439684	1.571028
H	1.102563	1.086494	2.177866
H	1.872193	-2.537512	-1.133117
O	1.868005	0.531836	-0.659650
H	2.039750	0.684387	0.293296
O	-1.299204	1.599619	-2.506344
H	-0.577959	2.185401	-2.177834
H	0.940937	0.219822	-0.657509
H	-2.109259	2.025689	-2.209389
O	1.972529	0.678999	2.115702
H	1.790736	-0.286418	2.121651
O	-0.145037	3.583091	1.100982
H	-0.672997	2.775104	1.288743
O	2.631673	-2.147017	-0.687848
H	2.479116	-1.184409	-0.772022
O	0.759237	3.049921	-1.455070
H	0.405467	3.303567	-0.576060
H	1.293848	2.261105	-1.257684
O	-1.594482	1.318582	1.549071
H	-1.245224	0.884486	2.333706
H	-1.316091	0.740685	0.802298
O	1.529435	-2.027919	1.889015
H	0.591100	-2.063503	1.667132
H	1.971594	-2.152325	1.024709

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	F3	1.414858
B1	O5	1.444298
B1	F2	1.407131
B1	F4	1.409116
O5	H6	0.985016
H7	O18	0.961929
H8	O16	0.962682
H9	O20	0.963100
O10	H11	0.980242
O10	H14	0.978168
O12	H13	0.985522
O12	H15	0.962241
O16	H17	0.982402
O18	H19	0.983280
O20	H21	0.978250
O22	H24	0.973140
O22	H23	0.980891
O25	H26	0.962327
O25	H27	0.984447
O28	H29	0.964868
O28	H30	0.978778

Solvation input


CPCM Dielectric	-0.14086734Eh
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	-1010.14928822	Eh
Nuclear Repulsion	1058.27039497	Eh
Electronic Energy	-2068.41968319	Eh
One Electron Energy	-3525.11185430	Eh
Two Electron Energy	1456.69217112	Eh
Potential Energy	-2014.09865086	Eh
Kinetic Energy	1003.94936264	Eh
Virial Ratio	2.00617554

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.34718	-14.20279	0.14439
y	18.86269	-17.28611	1.57658
z	6.18623	-4.50649	1.67974
μ [Debye]			5.86709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14928822	Eh
Dispersion correction	-0.01326222	Eh
Final Single Point Energy	-1010.0585129	Eh
CPCM Dielectric	-0.14086734	Eh
Nuclear Repulsion	1058.27039497	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF43_orca
B	-1.409676	-1.553142	-0.576098
F	-2.785749	-1.540002	-0.868778
F	-1.232741	-2.137237	0.700755
F	-0.768287	-2.371748	-1.526796
O	-0.848241	-0.222718	-0.542874
H	-1.090403	0.343155	-1.312079
H	0.678618	3.443273	1.578795
H	1.099870	1.077640	2.187203
H	1.871678	-2.542338	-1.138803
O	1.868345	0.528235	-0.658848
H	2.038436	0.691288	0.292851
O	-1.302254	1.598518	-2.505089
H	-0.580905	2.184060	-2.176087
H	0.938307	0.224258	-0.656284
H	-2.112042	2.029275	-2.214745
O	1.974080	0.681850	2.111685
H	1.805797	-0.286584	2.124879
O	-0.143146	3.581595	1.097278
H	-0.671558	2.773197	1.283928
O	2.624044	-2.152608	-0.681803
H	2.476037	-1.190020	-0.773351
O	0.759248	3.048027	-1.457132
H	0.403085	3.300574	-0.578704
H	1.291425	2.257469	-1.259542
O	-1.592932	1.318894	1.554399
H	-1.226503	0.886261	2.331963
H	-1.328293	0.741440	0.802497
O	1.525001	-2.025218	1.894675
H	0.588175	-2.063499	1.667794
H	1.972082	-2.142530	1.031903

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	F3	1.415213
B1	O5	1.444417
B1	F2	1.406915
B1	F4	1.409015
O5	H6	0.985155
H7	O18	0.962438
H8	O16	0.962598
H9	O20	0.962701
O10	H11	0.980433
O10	H14	0.978458
O12	H13	0.985620
O12	H15	0.962085
O16	H17	0.983035
O18	H19	0.983649
O20	H21	0.978194
O22	H24	0.973261
O22	H23	0.980953
O25	H26	0.962314
O25	H27	0.984299
O28	H29	0.964667
O28	H30	0.978784

Solvation input


CPCM Dielectric	-0.14071148Eh
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	-1010.14937115	Eh
Nuclear Repulsion	1058.46298717	Eh
Electronic Energy	-2068.61235833	Eh
One Electron Energy	-3525.53443960	Eh
Two Electron Energy	1456.92208127	Eh
Potential Energy	-2014.09656658	Eh
Kinetic Energy	1003.94719542	Eh
Virial Ratio	2.00617779

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.32607	-14.17435	0.15172
y	18.87149	-17.28121	1.59028
z	6.23004	-4.55092	1.67912
μ [Debye]			5.89097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14937115	Eh
Dispersion correction	-0.01326346	Eh
Final Single Point Energy	-1010.05854902	Eh
CPCM Dielectric	-0.14071148	Eh
Nuclear Repulsion	1058.46298717	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF43_orca
B	-1.407040	-1.552642	-0.581280
F	-2.782157	-1.542573	-0.877607
F	-1.231793	-2.142374	0.693421
F	-0.759463	-2.364478	-1.533573
O	-0.850297	-0.220389	-0.540850
H	-1.093386	0.346791	-1.308940
H	0.674232	3.446256	1.582756
H	1.112935	1.084107	2.193193
H	1.869861	-2.545862	-1.138022
O	1.865696	0.529052	-0.657678
H	2.039014	0.688712	0.294209
O	-1.306264	1.597341	-2.504098
H	-0.583919	2.182857	-2.177217
H	0.936837	0.221430	-0.652881
H	-2.115292	2.032504	-2.218207
O	1.982828	0.680846	2.111135
H	1.804357	-0.285579	2.122167
O	-0.144653	3.579354	1.094530
H	-0.672076	2.770420	1.282524
O	2.620365	-2.154580	-0.679518
H	2.470432	-1.192337	-0.770794
O	0.756384	3.045915	-1.458800
H	0.405216	3.300035	-0.578679
H	1.290138	2.256138	-1.262510
O	-1.595327	1.317618	1.557418
H	-1.220129	0.888425	2.332723
H	-1.325755	0.744722	0.804234
O	1.525953	-2.022813	1.897496
H	0.587768	-2.061193	1.676323
H	1.966902	-2.146022	1.032492

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	F3	1.415400
B1	O5	1.444471
B1	F2	1.406719
B1	F4	1.409005
O5	H6	0.985265
H7	O18	0.962628
H8	O16	0.962324
H9	O20	0.962592
O10	H11	0.980622
O10	H14	0.978485
O12	H13	0.985628
O12	H15	0.962095
O16	H17	0.982828
O18	H19	0.983815
O20	H21	0.978122
O22	H24	0.973227
O22	H23	0.981075
O25	H26	0.962329
O25	H27	0.983954
O28	H29	0.964667
O28	H30	0.978697

Solvation input


CPCM Dielectric	-0.14109173Eh
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	-1010.14939545	Eh
Nuclear Repulsion	1058.51885734	Eh
Electronic Energy	-2068.66825279	Eh
One Electron Energy	-3525.66618664	Eh
Two Electron Energy	1456.99793385	Eh
Potential Energy	-2014.09905779	Eh
Kinetic Energy	1003.94966234	Eh
Virial Ratio	2.00617534

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.29848	-14.14109	0.15739
y	18.87928	-17.27823	1.60105
z	6.29451	-4.59897	1.69554
μ [Debye]			5.94095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14939545	Eh
Dispersion correction	-0.01326183	Eh
Final Single Point Energy	-1010.05859257	Eh
CPCM Dielectric	-0.14109173	Eh
Nuclear Repulsion	1058.51885734	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF43_orca
B	-1.403474	-1.551691	-0.587380
F	-2.777668	-1.544807	-0.887589
F	-1.230279	-2.144224	0.686022
F	-0.749432	-2.358876	-1.539337
O	-0.851398	-0.217647	-0.541230
H	-1.095065	0.349852	-1.309126
H	0.674250	3.443670	1.579788
H	1.124054	1.086840	2.193842
H	1.862326	-2.547548	-1.132334
O	1.863577	0.527554	-0.656768
H	2.036399	0.685828	0.295614
O	-1.308939	1.598660	-2.504480
H	-0.587189	2.184896	-2.177493
H	0.934142	0.221754	-0.653181
H	-2.118627	2.032496	-2.218352
O	1.992804	0.681281	2.111472
H	1.811313	-0.284743	2.124483
O	-0.145081	3.579612	1.094290
H	-0.674479	2.772299	1.283162
O	2.616083	-2.157735	-0.677700
H	2.467585	-1.195140	-0.766790
O	0.755018	3.044943	-1.459086
H	0.401355	3.296685	-0.579054
H	1.287520	2.254183	-1.263388
O	-1.592557	1.318266	1.560034
H	-1.218773	0.888741	2.335414
H	-1.327711	0.741614	0.807784
O	1.524725	-2.020506	1.900569
H	0.586264	-2.056100	1.680003
H	1.964451	-2.148073	1.035270

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	F3	1.415148
B1	O5	1.444504
B1	F2	1.406621
B1	F4	1.409092
O5	H6	0.985441
H7	O18	0.962025
H8	O16	0.962283
H9	O20	0.962702
O10	H11	0.980790
O10	H14	0.978456
O12	H13	0.985655
O12	H15	0.962121
O16	H17	0.983011
O18	H19	0.983712
O20	H21	0.978048
O22	H24	0.973220
O22	H23	0.981279
O25	H26	0.961988
O25	H27	0.984150
O28	H29	0.964689
O28	H30	0.978966

Solvation input


CPCM Dielectric	-0.14101051Eh
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	-1010.14943288	Eh
Nuclear Repulsion	1058.58685485	Eh
Electronic Energy	-2068.73628773	Eh
One Electron Energy	-3525.79621693	Eh
Two Electron Energy	1457.05992921	Eh
Potential Energy	-2014.10057644	Eh
Kinetic Energy	1003.95114356	Eh
Virial Ratio	2.00617390

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.24546	-14.11105	0.13441
y	18.86955	-17.27562	1.59393
z	6.36151	-4.65103	1.71048
μ [Debye]			5.95259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14943288	Eh
Dispersion correction	-0.01326287	Eh
Final Single Point Energy	-1010.05859756	Eh
CPCM Dielectric	-0.14101051	Eh
Nuclear Repulsion	1058.58685485	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF43_orca
B	-1.403474	-1.551691	-0.587380
F	-2.777668	-1.544807	-0.887589
F	-1.230279	-2.144224	0.686022
F	-0.749432	-2.358876	-1.539337
O	-0.851398	-0.217647	-0.541230
H	-1.095065	0.349852	-1.309126
H	0.674250	3.443670	1.579788
H	1.124054	1.086840	2.193842
H	1.862326	-2.547548	-1.132334
O	1.863577	0.527554	-0.656768
H	2.036399	0.685828	0.295614
O	-1.308939	1.598660	-2.504480
H	-0.587189	2.184896	-2.177493
H	0.934142	0.221754	-0.653181
H	-2.118627	2.032496	-2.218352
O	1.992804	0.681281	2.111472
H	1.811313	-0.284743	2.124483
O	-0.145081	3.579612	1.094290
H	-0.674479	2.772299	1.283162
O	2.616083	-2.157735	-0.677700
H	2.467585	-1.195140	-0.766790
O	0.755018	3.044943	-1.459086
H	0.401355	3.296685	-0.579054
H	1.287520	2.254183	-1.263388
O	-1.592557	1.318266	1.560034
H	-1.218773	0.888741	2.335414
H	-1.327711	0.741614	0.807784
O	1.524725	-2.020506	1.900569
H	0.586264	-2.056100	1.680003
H	1.964451	-2.148073	1.035270

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	F3	1.415148
B1	O5	1.444504
B1	F2	1.406621
B1	F4	1.409092
O5	H6	0.985441
H7	O18	0.962025
H8	O16	0.962283
H9	O20	0.962702
O10	H11	0.980790
O10	H14	0.978456
O12	H13	0.985655
O12	H15	0.962121
O16	H17	0.983011
O18	H19	0.983712
O20	H21	0.978048
O22	H24	0.973220
O22	H23	0.981279
O25	H26	0.961988
O25	H27	0.984150
O28	H29	0.964689
O28	H30	0.978966

Solvation input


CPCM Dielectric	-0.14101820Eh
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	-1010.14946249	Eh
Nuclear Repulsion	1058.58685485	Eh
Electronic Energy	-2068.73631734	Eh
One Electron Energy	-3525.79605813	Eh
Two Electron Energy	1457.05974079	Eh
Potential Energy	-2014.10062583	Eh
Kinetic Energy	1003.95116334	Eh
Virial Ratio	2.00617391

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.24546	-14.11121	0.13425
y	18.86955	-17.27561	1.59395
z	6.36151	-4.65092	1.71059
μ [Debye]			5.95281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14946249	Eh
Dispersion correction	-0.01326287	Eh
Final Single Point Energy	-1010.05862717	Eh
CPCM Dielectric	-0.1410182	Eh
Nuclear Repulsion	1058.58685485	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