/9H2O/9Agua-BF3/water CONF54

Title:	/9H2O/9Agua-BF3/water CONF54_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498002
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF54_orca
B	-0.054510	-1.707670	1.495775
F	-1.167399	-2.341579	0.955965
F	-0.405921	-0.950909	2.613302
F	0.907696	-2.650394	1.835705
O	0.474313	-0.751356	0.473586
H	1.187207	-0.041243	0.772986
H	0.686452	-1.100695	-0.463791
H	2.324809	0.876296	2.072318
H	-1.441239	0.941826	1.892609
H	1.518033	1.456076	-2.327485
O	0.936187	-1.432398	-1.920783
H	1.454448	-0.631602	-2.221369
O	0.257473	2.559646	-1.875227
H	-0.578936	2.058204	-1.729215
H	1.516318	-2.195641	-2.021296
H	0.045905	3.233483	-2.529314
O	-1.794109	1.729428	1.466767
H	-1.931869	1.466026	0.536228
O	2.105700	0.991470	1.140036
H	1.563688	1.830673	1.091266
O	2.219876	0.785397	-2.491965
H	2.796550	0.856074	-1.722003
O	0.550783	3.101026	0.877930
H	-0.292444	2.688544	1.163032
H	0.490656	3.088259	-0.095591
O	-1.856212	-1.345632	-2.124641
H	-2.078696	-1.850036	-1.334940
H	-0.889104	-1.444510	-2.196268
O	-1.996046	1.196135	-1.267222
H	-1.972685	0.258746	-1.583423
H	-2.776464	1.588378	-1.672274

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	1.394648
B1	F2	1.389877
B1	F4	1.389288
B1	O5	1.496349
O5	H7	1.022603
O5	H6	1.049818
H8	O19	0.964585
H9	O17	0.962380
H10	O21	0.984605
O11	H12	1.000110
O11	H15	0.963947
O13	H14	0.986075
O13	H16	0.962625
O17	H18	0.976863
O19	H20	1.000209
O21	H22	0.964567
O23	H25	0.975460
O23	H24	0.981049
O26	H27	0.963094
O26	H28	0.974785
O29	H31	0.962795
O29	H30	0.989559

Solvation input


CPCM Dielectric	-0.08407164Eh
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	-1010.60750579	Eh
Nuclear Repulsion	1090.64038141	Eh
Electronic Energy	-2101.24788720	Eh
One Electron Energy	-3573.22734008	Eh
Two Electron Energy	1471.97945288	Eh
Potential Energy	-2014.92792079	Eh
Kinetic Energy	1004.32041500	Eh
Virial Ratio	2.00626004

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.03123	-1.26073	0.77050
y	19.68740	-18.23944	1.44796
z	-18.69784	15.42788	-3.26997
μ [Debye]			9.29859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60750579	Eh
Dispersion correction	-0.0136754	Eh
Final Single Point Energy	-1010.51428004	Eh
CPCM Dielectric	-0.08407164	Eh
Nuclear Repulsion	1090.64038141	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF54_orca
B	-0.054538	-1.707600	1.495707
F	-1.166035	-2.342438	0.954010
F	-0.408669	-0.950087	2.611802
F	0.907075	-2.649784	1.838874
O	0.475998	-0.751860	0.474247
H	1.187890	-0.041441	0.775115
H	0.688986	-1.101318	-0.462884
H	2.326262	0.876695	2.072555
H	-1.444042	0.941871	1.892359
H	1.517941	1.457114	-2.324806
O	0.936801	-1.433024	-1.920306
H	1.454106	-0.631850	-2.221120
O	0.257421	2.561063	-1.874425
H	-0.578933	2.059271	-1.729414
H	1.516889	-2.196023	-2.022389
H	0.046412	3.234947	-2.528599
O	-1.795628	1.730003	1.466225
H	-1.932973	1.466560	0.535639
O	2.107034	0.991084	1.140439
H	1.565499	1.830635	1.090415
O	2.217403	0.785701	-2.493254
H	2.799767	0.856603	-1.728978
O	0.550698	3.099761	0.879045
H	-0.292634	2.687200	1.163584
H	0.490773	3.087985	-0.094471
O	-1.857123	-1.346773	-2.124096
H	-2.080293	-1.849972	-1.333825
H	-0.890197	-1.446291	-2.195335
O	-1.996019	1.196419	-1.268231
H	-1.973051	0.258876	-1.583826
H	-2.776318	1.588643	-1.673414

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	1.394598
B1	F2	1.389921
B1	F4	1.389307
B1	O5	1.496091
O5	H7	1.022594
O5	H6	1.049765
H8	O19	0.964358
H9	O17	0.962473
H10	O21	0.984082
O11	H12	0.999987
O11	H15	0.963893
O13	H14	0.986059
O13	H16	0.962594
O17	H18	0.976860
O19	H20	1.000304
O21	H22	0.963479
O23	H25	0.975430
O23	H24	0.981009
O26	H27	0.963090
O26	H28	0.974641
O29	H31	0.962746
O29	H30	0.989502

Solvation input


CPCM Dielectric	-0.08400316Eh
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	-1010.60755782	Eh
Nuclear Repulsion	1090.56144255	Eh
Electronic Energy	-2101.16900037	Eh
One Electron Energy	-3573.07965028	Eh
Two Electron Energy	1471.91064991	Eh
Potential Energy	-2014.93322478	Eh
Kinetic Energy	1004.32566696	Eh
Virial Ratio	2.00625483

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.03968	-1.26145	0.77823
y	19.68795	-18.23692	1.45103
z	-18.69900	15.42678	-3.27222
μ [Debye]			9.31095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60755782	Eh
Dispersion correction	-0.01366934	Eh
Final Single Point Energy	-1010.51435487	Eh
CPCM Dielectric	-0.08400316	Eh
Nuclear Repulsion	1090.56144255	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF54_orca
B	-0.053720	-1.706986	1.496264
F	-1.165995	-2.340717	0.954559
F	-0.406824	-0.948632	2.612019
F	0.906324	-2.650422	1.840471
O	0.478370	-0.752562	0.474691
H	1.191228	-0.042686	0.774855
H	0.688687	-1.102471	-0.462904
H	2.329371	0.874940	2.072801
H	-1.447032	0.942589	1.891083
H	1.515759	1.455930	-2.328639
O	0.938245	-1.433202	-1.920498
H	1.454989	-0.631957	-2.221742
O	0.258496	2.562242	-1.874292
H	-0.578307	2.061273	-1.729134
H	1.518306	-2.196164	-2.022676
H	0.047635	3.237534	-2.527036
O	-1.798378	1.731045	1.465216
H	-1.935684	1.467696	0.534622
O	2.108358	0.991151	1.141484
H	1.564233	1.829225	1.094142
O	2.217590	0.786973	-2.495174
H	2.797486	0.858185	-1.730203
O	0.550423	3.098327	0.879970
H	-0.293349	2.686429	1.164182
H	0.491155	3.086135	-0.093546
O	-1.858476	-1.348420	-2.122774
H	-2.081301	-1.851630	-1.332431
H	-0.891695	-1.447476	-2.194512
O	-1.995966	1.197004	-1.269866
H	-1.973435	0.259374	-1.584835
H	-2.776010	1.589275	-1.675419

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	1.394522
B1	F2	1.390041
B1	F4	1.389329
B1	O5	1.495880
O5	H7	1.022621
O5	H6	1.049852
H8	O19	0.964211
H9	O17	0.962533
H10	O21	0.983770
O11	H12	0.999883
O11	H15	0.963858
O13	H14	0.986043
O13	H16	0.962578
O17	H18	0.976837
O19	H20	1.000341
O21	H22	0.962565
O23	H25	0.975395
O23	H24	0.981014
O26	H27	0.963075
O26	H28	0.974486
O29	H31	0.962714
O29	H30	0.989375

Solvation input


CPCM Dielectric	-0.08403821Eh
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	-1010.60745168	Eh
Nuclear Repulsion	1090.37037562	Eh
Electronic Energy	-2100.97782730	Eh
One Electron Energy	-3572.69468655	Eh
Two Electron Energy	1471.71685925	Eh
Potential Energy	-2014.93398517	Eh
Kinetic Energy	1004.32653348	Eh
Virial Ratio	2.00625386

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.03075	-1.25869	0.77206
y	19.67884	-18.23108	1.44776
z	-18.70553	15.43258	-3.27295
μ [Debye]			9.30601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60745168	Eh
Dispersion correction	-0.01366171	Eh
Final Single Point Energy	-1010.51429825	Eh
CPCM Dielectric	-0.08403821	Eh
Nuclear Repulsion	1090.37037562	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF54_orca
B	-0.052943	-1.706840	1.496789
F	-1.164193	-2.341704	0.954095
F	-0.407639	-0.948089	2.611757
F	0.907268	-2.649476	1.842882
O	0.479971	-0.753070	0.475226
H	1.192743	-0.043114	0.775613
H	0.690170	-1.103140	-0.462314
H	2.329408	0.875079	2.074866
H	-1.450135	0.943035	1.890000
H	1.516078	1.458125	-2.329785
O	0.938482	-1.433952	-1.920117
H	1.453852	-0.632316	-2.222387
O	0.258886	2.564260	-1.873278
H	-0.577318	2.062066	-1.729271
H	1.519115	-2.196409	-2.022881
H	0.047984	3.239247	-2.526325
O	-1.800924	1.731723	1.464142
H	-1.937598	1.468536	0.533444
O	2.109859	0.990178	1.143040
H	1.566942	1.828936	1.093265
O	2.215956	0.787355	-2.497342
H	2.798434	0.857552	-1.733966
O	0.550537	3.096279	0.881357
H	-0.293433	2.684596	1.165302
H	0.490782	3.085721	-0.092155
O	-1.859915	-1.349445	-2.121732
H	-2.082693	-1.852426	-1.331236
H	-0.893292	-1.448677	-2.193803
O	-1.996061	1.197845	-1.271485
H	-1.973850	0.260060	-1.585635
H	-2.775962	1.590032	-1.677419

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	1.394513
B1	F2	1.390124
B1	F4	1.389370
B1	O5	1.495749
O5	H7	1.022602
O5	H6	1.049911
H8	O19	0.964235
H9	O17	0.962516
H10	O21	0.983787
O11	H12	0.999797
O11	H15	0.963865
O13	H14	0.985989
O13	H16	0.962579
O17	H18	0.976804
O19	H20	1.000376
O21	H22	0.962783
O23	H25	0.975401
O23	H24	0.981016
O26	H27	0.963070
O26	H28	0.974372
O29	H31	0.962725
O29	H30	0.989254

Solvation input


CPCM Dielectric	-0.08402060Eh
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	-1010.60741107	Eh
Nuclear Repulsion	1090.19411550	Eh
Electronic Energy	-2100.80152658	Eh
One Electron Energy	-3572.35103089	Eh
Two Electron Energy	1471.54950432	Eh
Potential Energy	-2014.93295646	Eh
Kinetic Energy	1004.32554539	Eh
Virial Ratio	2.00625481

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.02674	-1.25190	0.77484
y	19.67951	-18.22757	1.45194
z	-18.71357	15.43598	-3.27759
μ [Debye]			9.32224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60741107	Eh
Dispersion correction	-0.01365409	Eh
Final Single Point Energy	-1010.51429975	Eh
CPCM Dielectric	-0.0840206	Eh
Nuclear Repulsion	1090.1941155	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF54_orca
B	-0.052943	-1.706840	1.496789
F	-1.164193	-2.341704	0.954095
F	-0.407639	-0.948089	2.611757
F	0.907268	-2.649476	1.842882
O	0.479971	-0.753070	0.475226
H	1.192743	-0.043114	0.775613
H	0.690170	-1.103140	-0.462314
H	2.329408	0.875079	2.074866
H	-1.450135	0.943035	1.890000
H	1.516078	1.458125	-2.329785
O	0.938482	-1.433952	-1.920117
H	1.453852	-0.632316	-2.222387
O	0.258886	2.564260	-1.873278
H	-0.577318	2.062066	-1.729271
H	1.519115	-2.196409	-2.022881
H	0.047984	3.239247	-2.526325
O	-1.800924	1.731723	1.464142
H	-1.937598	1.468536	0.533444
O	2.109859	0.990178	1.143040
H	1.566942	1.828936	1.093265
O	2.215956	0.787355	-2.497342
H	2.798434	0.857552	-1.733966
O	0.550537	3.096279	0.881357
H	-0.293433	2.684596	1.165302
H	0.490782	3.085721	-0.092155
O	-1.859915	-1.349445	-2.121732
H	-2.082693	-1.852426	-1.331236
H	-0.893292	-1.448677	-2.193803
O	-1.996061	1.197845	-1.271485
H	-1.973850	0.260060	-1.585635
H	-2.775962	1.590032	-1.677419

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	1.394513
B1	F2	1.390124
B1	F4	1.389370
B1	O5	1.495749
O5	H7	1.022602
O5	H6	1.049911
H8	O19	0.964235
H9	O17	0.962516
H10	O21	0.983787
O11	H12	0.999797
O11	H15	0.963865
O13	H14	0.985989
O13	H16	0.962579
O17	H18	0.976804
O19	H20	1.000376
O21	H22	0.962783
O23	H25	0.975401
O23	H24	0.981016
O26	H27	0.963070
O26	H28	0.974372
O29	H31	0.962725
O29	H30	0.989254

Solvation input


CPCM Dielectric	-0.08403555Eh
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	-1010.60741212	Eh
Nuclear Repulsion	1090.19411550	Eh
Electronic Energy	-2100.80152762	Eh
One Electron Energy	-3572.35097118	Eh
Two Electron Energy	1471.54944356	Eh
Potential Energy	-2014.93291327	Eh
Kinetic Energy	1004.32550115	Eh
Virial Ratio	2.00625486

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.02674	-1.25205	0.77470
y	19.67951	-18.22711	1.45239
z	-18.71357	15.43624	-3.27733
μ [Debye]			9.32203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60741212	Eh
Dispersion correction	-0.01365409	Eh
Final Single Point Energy	-1010.51430079	Eh
CPCM Dielectric	-0.08403555	Eh
Nuclear Repulsion	1090.1941155	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