/6H2O/6Agua-BF3/water CONF44

Title:	/6H2O/6Agua-BF3/water CONF44_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498129
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12BF3O6
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]

22
/6H2O/6Agua-BF3/water CONF44_orca
B	1.077124	0.299091	-0.076089
F	0.126710	0.994415	0.689284
F	1.395333	1.041346	-1.199602
F	2.204654	0.053777	0.693327
O	0.531387	-1.023920	-0.519062
H	0.417329	-1.740917	0.222054
H	-0.306415	-1.013895	-1.147099
H	-3.173043	1.788117	0.072357
H	-2.003849	1.924421	-1.772184
H	0.180798	-0.574363	3.434782
O	-1.430581	-1.025633	-2.054153
H	-1.580448	-0.078596	-2.309703
O	0.265678	-2.757989	1.282619
H	0.986802	-3.387089	1.173552
H	-1.138597	-1.464434	-2.860376
H	0.463752	-2.281492	2.122394
O	-1.722769	1.560605	-2.638898
H	-0.803165	1.833298	-2.727276
O	-2.449933	2.390224	-0.125558
H	-1.680002	1.995867	0.300289
O	0.846766	-1.270168	3.469644
H	1.651507	-0.835109	3.165691

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	1.498136
B1	F4	1.386904
B1	F3	1.383648
B1	F2	1.404478
O5	H6	1.037471
O5	H7	1.047112
H8	O19	0.961557
H9	O17	0.981102
H10	O21	0.963781
O11	H15	0.963222
O11	H12	0.992293
O13	H16	0.985649
O13	H14	0.963163
O17	H18	0.963246
O19	H20	0.964187
O21	H22	0.963987

Solvation input


CPCM Dielectric	-0.06616658Eh
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	-781.72565774	Eh
Nuclear Repulsion	662.48224400	Eh
Electronic Energy	-1444.20790173	Eh
One Electron Energy	-2403.93466821	Eh
Two Electron Energy	959.72676647	Eh
Potential Energy	-1558.65986183	Eh
Kinetic Energy	776.93420409	Eh
Virial Ratio	2.00616713

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.41458	10.79123	-0.62335
y	-6.01444	4.34033	-1.67411
z	-0.11346	0.56906	0.45560
μ [Debye]			4.68601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72565774	Eh
Dispersion correction	-0.00780935	Eh
Final Single Point Energy	-781.66378602	Eh
CPCM Dielectric	-0.06616658	Eh
Nuclear Repulsion	662.482244	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF44_orca
B	1.086578	0.297143	-0.072906
F	0.148362	0.985591	0.711809
F	1.392167	1.044242	-1.199323
F	2.222473	0.041922	0.682261
O	0.534051	-1.021357	-0.519665
H	0.417008	-1.739022	0.218652
H	-0.301560	-1.009067	-1.148936
H	-3.173334	1.783613	0.079467
H	-2.013542	1.916683	-1.777476
H	0.175406	-0.570599	3.429303
O	-1.431273	-1.021976	-2.052470
H	-1.578546	-0.074250	-2.310952
O	0.264943	-2.756803	1.279419
H	0.988600	-3.385733	1.179390
H	-1.143467	-1.464220	-2.859328
H	0.457461	-2.272416	2.117730
O	-1.726601	1.557587	-2.645052
H	-0.807657	1.833597	-2.726671
O	-2.452788	2.385743	-0.132328
H	-1.683618	2.002126	0.304715
O	0.838066	-1.269145	3.467000
H	1.646292	-0.836102	3.171367

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	1.497772
B1	F4	1.387686
B1	F3	1.385769
B1	F2	1.403562
O5	H6	1.036269
O5	H7	1.046126
H8	O19	0.962603
H9	O17	0.981821
H10	O21	0.963590
O11	H15	0.964070
O11	H12	0.993321
O13	H16	0.987147
O13	H14	0.963970
O17	H18	0.962965
O19	H20	0.964257
O21	H22	0.963408

Solvation input


CPCM Dielectric	-0.06624746Eh
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	-781.72553011	Eh
Nuclear Repulsion	662.17249465	Eh
Electronic Energy	-1443.89802476	Eh
One Electron Energy	-2403.33020348	Eh
Two Electron Energy	959.43217872	Eh
Potential Energy	-1558.65390057	Eh
Kinetic Energy	776.92837046	Eh
Virial Ratio	2.00617452

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.50894	10.86074	-0.64820
y	-5.96441	4.33160	-1.63281
z	-0.12339	0.61115	0.48776
μ [Debye]			4.63426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72553011	Eh
Dispersion correction	-0.00780347	Eh
Final Single Point Energy	-781.66386693	Eh
CPCM Dielectric	-0.06624746	Eh
Nuclear Repulsion	662.17249465	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF44_orca
B	1.102246	0.290914	-0.064339
F	0.179932	0.966540	0.746836
F	1.393389	1.051607	-1.189114
F	2.248493	0.020485	0.672178
O	0.541483	-1.019451	-0.523614
H	0.417229	-1.739052	0.209207
H	-0.289605	-1.002153	-1.155738
H	-3.171322	1.774002	0.093365
H	-2.022311	1.906017	-1.780133
H	0.166266	-0.556239	3.414189
O	-1.431480	-1.015865	-2.051176
H	-1.580429	-0.067498	-2.312952
O	0.262046	-2.752182	1.276725
H	0.987283	-3.381494	1.186255
H	-1.153295	-1.461549	-2.860049
H	0.452876	-2.257869	2.111462
O	-1.737839	1.550666	-2.650851
H	-0.820884	1.832439	-2.734495
O	-2.456830	2.377079	-0.140380
H	-1.686568	2.010791	0.310082
O	0.820162	-1.262641	3.458914
H	1.638163	-0.836996	3.179659

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	F2	1.401834
B1	O5	1.497480
B1	F4	1.389054
B1	F3	1.388718
O5	H6	1.034549
O5	H7	1.044312
H8	O19	0.963762
H9	O17	0.982521
H10	O21	0.963631
O11	H15	0.964519
O11	H12	0.995044
O13	H16	0.988710
O13	H14	0.964462
O17	H18	0.962912
O19	H20	0.964565
O21	H22	0.963474

Solvation input


CPCM Dielectric	-0.06633779Eh
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	-781.72532222	Eh
Nuclear Repulsion	661.89053496	Eh
Electronic Energy	-1443.61585717	Eh
One Electron Energy	-2402.79044459	Eh
Two Electron Energy	959.17458742	Eh
Potential Energy	-1558.64696505	Eh
Kinetic Energy	776.92164283	Eh
Virial Ratio	2.00618297

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.65312	10.98065	-0.67248
y	-5.86857	4.30386	-1.56471
z	-0.19188	0.70289	0.51100
μ [Debye]			4.51959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72532222	Eh
Dispersion correction	-0.00779722	Eh
Final Single Point Energy	-781.66391662	Eh
CPCM Dielectric	-0.06633779	Eh
Nuclear Repulsion	661.89053496	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF44_orca
B	1.106123	0.286488	-0.060872
F	0.183314	0.955278	0.753435
F	1.395910	1.053132	-1.182007
F	2.253416	0.013622	0.672933
O	0.546244	-1.021801	-0.526698
H	0.417097	-1.739826	0.206362
H	-0.283673	-1.002538	-1.159295
H	-3.166646	1.771181	0.097287
H	-2.028423	1.903804	-1.779939
H	0.163858	-0.547635	3.405982
O	-1.429703	-1.013508	-2.052304
H	-1.580748	-0.064829	-2.313762
O	0.260846	-2.751129	1.276564
H	0.988699	-3.377662	1.189800
H	-1.156232	-1.459243	-2.862462
H	0.448211	-2.253191	2.110302
O	-1.744306	1.548718	-2.651199
H	-0.828837	1.834925	-2.737690
O	-2.453322	2.373989	-0.139010
H	-1.682944	2.010485	0.312729
O	0.813986	-1.257334	3.454337
H	1.636126	-0.835380	3.181546

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	F2	1.400697
B1	O5	1.497357
B1	F4	1.388959
B1	F3	1.388763
O5	H6	1.034222
O5	H7	1.043701
H8	O19	0.963351
H9	O17	0.982803
H10	O21	0.963679
O11	H15	0.964273
O11	H12	0.995574
O13	H16	0.989023
O13	H14	0.964283
O17	H18	0.963057
O19	H20	0.964202
O21	H22	0.963522

Solvation input


CPCM Dielectric	-0.06622393Eh
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	-781.72535661	Eh
Nuclear Repulsion	662.06856074	Eh
Electronic Energy	-1443.79391735	Eh
One Electron Energy	-2403.14652740	Eh
Two Electron Energy	959.35261005	Eh
Potential Energy	-1558.64592681	Eh
Kinetic Energy	776.92057019	Eh
Virial Ratio	2.00618440

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.68419	11.00597	-0.67821
y	-5.81705	4.28072	-1.53632
z	-0.22518	0.73604	0.51086
μ [Debye]			4.46174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72535661	Eh
Dispersion correction	-0.00779963	Eh
Final Single Point Energy	-781.66392479	Eh
CPCM Dielectric	-0.06622393	Eh
Nuclear Repulsion	662.06856074	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF44_orca
B	1.106123	0.286488	-0.060872
F	0.183314	0.955278	0.753435
F	1.395910	1.053132	-1.182007
F	2.253416	0.013622	0.672933
O	0.546244	-1.021801	-0.526698
H	0.417097	-1.739826	0.206362
H	-0.283673	-1.002538	-1.159295
H	-3.166646	1.771181	0.097287
H	-2.028423	1.903804	-1.779939
H	0.163858	-0.547635	3.405982
O	-1.429703	-1.013508	-2.052304
H	-1.580748	-0.064829	-2.313762
O	0.260846	-2.751129	1.276564
H	0.988699	-3.377662	1.189800
H	-1.156232	-1.459243	-2.862462
H	0.448211	-2.253191	2.110302
O	-1.744306	1.548718	-2.651199
H	-0.828837	1.834925	-2.737690
O	-2.453322	2.373989	-0.139010
H	-1.682944	2.010485	0.312729
O	0.813986	-1.257334	3.454337
H	1.636126	-0.835380	3.181546

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	F2	1.400697
B1	O5	1.497357
B1	F4	1.388959
B1	F3	1.388763
O5	H6	1.034222
O5	H7	1.043701
H8	O19	0.963351
H9	O17	0.982803
H10	O21	0.963679
O11	H15	0.964273
O11	H12	0.995574
O13	H16	0.989023
O13	H14	0.964283
O17	H18	0.963057
O19	H20	0.964202
O21	H22	0.963522

Solvation input


CPCM Dielectric	-0.06622472Eh
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	-781.72537561	Eh
Nuclear Repulsion	662.06856074	Eh
Electronic Energy	-1443.79393635	Eh
One Electron Energy	-2403.14703380	Eh
Two Electron Energy	959.35309745	Eh
Potential Energy	-1558.64708608	Eh
Kinetic Energy	776.92171048	Eh
Virial Ratio	2.00618295

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.68419	11.00615	-0.67804
y	-5.81705	4.28086	-1.53619
z	-0.22518	0.73609	0.51092
μ [Debye]			4.46131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72537561	Eh
Dispersion correction	-0.00779963	Eh
Final Single Point Energy	-781.66394379	Eh
CPCM Dielectric	-0.06622472	Eh
Nuclear Repulsion	662.06856074	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