/9H2O/9Agua-BF3/water CONF131

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF131_orca
B	-0.027188	-1.806528	-0.088884
F	-1.391980	-1.822578	-0.356015
F	0.218509	-1.069968	1.082778
F	0.466688	-3.092557	0.062336
O	0.663795	-1.177292	-1.253376
H	1.699228	-1.176471	-1.200717
H	0.343974	-0.210828	-1.522040
H	1.193420	1.953272	1.379588
H	-3.465918	0.765087	-2.431969
H	2.984629	1.469195	0.425775
O	-0.094236	1.094989	-1.915410
H	-1.066461	1.006239	-2.004314
O	3.171436	-1.111215	-1.132012
H	3.438601	-1.653234	-0.380155
H	0.015244	1.682214	-1.128677
H	3.348469	-0.172109	-0.853553
O	-2.835584	0.718699	-1.702008
H	-2.815003	-0.212395	-1.447515
O	1.955519	1.513170	1.817758
H	1.680187	0.593190	1.887222
O	3.494899	1.426672	-0.417311
H	2.935619	1.889143	-1.051213
O	-0.058539	2.595262	0.336984
H	-0.003190	3.543720	0.177014
H	-1.005572	2.414457	0.595115
O	-2.581344	2.012356	0.877495
H	-2.818977	1.634045	0.015305
H	-2.546067	1.242070	1.482207
O	-2.402019	-0.227652	2.506095
H	-1.498881	-0.499477	2.286251
H	-2.957904	-0.856452	2.028021

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	1.390782
B1	F4	1.385876
B1	F3	1.405589
B1	O5	1.493130
O5	H6	1.036771
O5	H7	1.052862
H8	O19	0.983096
H9	O17	0.965565
H10	O21	0.986396
O11	H12	0.980307
O11	H15	0.987810
O13	H16	0.995389
O13	H14	0.964599
O17	H18	0.965467
O19	H20	0.962806
O21	H22	0.963590
O23	H24	0.963445
O23	H25	0.998095
O26	H28	0.979929
O26	H27	0.971061
O29	H30	0.968441
O29	H31	0.965895

Solvation input


CPCM Dielectric	-0.08631341Eh
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	-1010.60277798	Eh
Nuclear Repulsion	1081.13191324	Eh
Electronic Energy	-2091.73469122	Eh
One Electron Energy	-3554.00578643	Eh
Two Electron Energy	1462.27109522	Eh
Potential Energy	-2014.89345020	Eh
Kinetic Energy	1004.29067222	Eh
Virial Ratio	2.00628514

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20674	-1.87400	-2.08074
y	20.19312	-18.58910	1.60402
z	-2.20523	0.66466	-1.54056
μ [Debye]			7.74130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60277798	Eh
Dispersion correction	-0.01309253	Eh
Final Single Point Energy	-1010.51185846	Eh
CPCM Dielectric	-0.08631341	Eh
Nuclear Repulsion	1081.13191324	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF131_orca
B	-0.026224	-1.804698	-0.091007
F	-1.392051	-1.820589	-0.356205
F	0.220593	-1.064802	1.078462
F	0.464989	-3.091615	0.063694
O	0.665272	-1.176882	-1.255857
H	1.701105	-1.175836	-1.202455
H	0.344618	-0.209912	-1.523674
H	1.193775	1.950468	1.376084
H	-3.463328	0.766570	-2.426964
H	2.983351	1.466867	0.427301
O	-0.096183	1.095289	-1.914970
H	-1.067733	1.005328	-2.003363
O	3.171857	-1.111779	-1.129762
H	3.440252	-1.652702	-0.378137
H	0.012519	1.683020	-1.129114
H	3.350064	-0.172113	-0.854407
O	-2.832940	0.715530	-1.699959
H	-2.816005	-0.214623	-1.448179
O	1.953525	1.513367	1.817305
H	1.679794	0.593096	1.887314
O	3.495241	1.423903	-0.414300
H	2.937649	1.884449	-1.050500
O	-0.060608	2.595514	0.339075
H	-0.003900	3.543094	0.176913
H	-1.006620	2.417804	0.597785
O	-2.583875	2.011993	0.876442
H	-2.822271	1.632144	0.015524
H	-2.545475	1.242141	1.481307
O	-2.396913	-0.226531	2.505892
H	-1.501573	-0.500380	2.274822
H	-2.957530	-0.853101	2.035722

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	1.391426
B1	F4	1.386138
B1	F3	1.405711
B1	O5	1.493049
O5	H6	1.037209
O5	H7	1.053364
H8	O19	0.981302
H9	O17	0.963603
H10	O21	0.985987
O11	H12	0.979702
O11	H15	0.987326
O13	H16	0.995264
O13	H14	0.964144
O17	H18	0.963776
O19	H20	0.962667
O21	H22	0.963204
O23	H24	0.963027
O23	H25	0.996720
O26	H28	0.979800
O26	H27	0.970720
O29	H30	0.964376
O29	H31	0.963297

Solvation input


CPCM Dielectric	-0.08621086Eh
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	-1010.60286288	Eh
Nuclear Repulsion	1081.53684904	Eh
Electronic Energy	-2092.13971192	Eh
One Electron Energy	-3554.81194302	Eh
Two Electron Energy	1462.67223110	Eh
Potential Energy	-2014.92929500	Eh
Kinetic Energy	1004.32643212	Eh
Virial Ratio	2.00624939

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21244	-1.86610	-2.07854
y	20.17358	-18.56955	1.60403
z	-2.20139	0.64688	-1.55451
μ [Debye]			7.75550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60286288	Eh
Dispersion correction	-0.01310031	Eh
Final Single Point Energy	-1010.51191761	Eh
CPCM Dielectric	-0.08621086	Eh
Nuclear Repulsion	1081.53684904	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF131_orca
B	-0.024981	-1.802026	-0.093931
F	-1.391452	-1.817222	-0.359269
F	0.221909	-1.061390	1.075498
F	0.463166	-3.090195	0.061541
O	0.667752	-1.175838	-1.258597
H	1.704242	-1.174331	-1.202478
H	0.345670	-0.208436	-1.525333
H	1.193603	1.950216	1.375685
H	-3.461042	0.765522	-2.422507
H	2.985150	1.463889	0.428370
O	-0.098644	1.095366	-1.914402
H	-1.070191	1.003585	-2.000735
O	3.172689	-1.111765	-1.128219
H	3.441447	-1.656938	-0.380026
H	0.010374	1.682352	-1.128613
H	3.350107	-0.173492	-0.847627
O	-2.831068	0.711649	-1.696394
H	-2.815137	-0.218360	-1.446193
O	1.952794	1.511900	1.814855
H	1.677596	0.592272	1.886153
O	3.496811	1.420602	-0.413235
H	2.939408	1.879551	-1.050446
O	-0.062920	2.597773	0.340894
H	-0.007324	3.545058	0.177780
H	-1.007982	2.419511	0.598782
O	-2.589591	2.013372	0.875910
H	-2.824794	1.631708	0.015005
H	-2.548976	1.243784	1.480667
O	-2.392406	-0.224160	2.504835
H	-1.499994	-0.497942	2.267690
H	-2.954806	-0.851025	2.039162

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	1.392077
B1	F4	1.386304
B1	F3	1.406080
B1	O5	1.492795
O5	H6	1.038009
O5	H7	1.053922
H8	O19	0.980491
H9	O17	0.962813
H10	O21	0.985885
O11	H12	0.979684
O11	H15	0.986865
O13	H16	0.995271
O13	H14	0.963970
O17	H18	0.963209
O19	H20	0.962566
O21	H22	0.963001
O23	H24	0.962832
O23	H25	0.995704
O26	H28	0.979615
O26	H27	0.970642
O29	H30	0.963117
O29	H31	0.962343

Solvation input


CPCM Dielectric	-0.08619417Eh
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	-1010.60295728	Eh
Nuclear Repulsion	1081.82892271	Eh
Electronic Energy	-2092.43187999	Eh
One Electron Energy	-3555.38363913	Eh
Two Electron Energy	1462.95175914	Eh
Potential Energy	-2014.93463757	Eh
Kinetic Energy	1004.33168029	Eh
Virial Ratio	2.00624423

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21557	-1.85402	-2.06959
y	20.14627	-18.54832	1.59795
z	-2.17405	0.62257	-1.55148
μ [Debye]			7.72797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60295728	Eh
Dispersion correction	-0.01310785	Eh
Final Single Point Energy	-1010.51193254	Eh
CPCM Dielectric	-0.08619417	Eh
Nuclear Repulsion	1081.82892271	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF131_orca
B	-0.024981	-1.802026	-0.093931
F	-1.391452	-1.817222	-0.359269
F	0.221909	-1.061390	1.075498
F	0.463166	-3.090195	0.061541
O	0.667752	-1.175838	-1.258597
H	1.704242	-1.174331	-1.202478
H	0.345670	-0.208436	-1.525333
H	1.193603	1.950216	1.375685
H	-3.461042	0.765522	-2.422507
H	2.985150	1.463889	0.428370
O	-0.098644	1.095366	-1.914402
H	-1.070191	1.003585	-2.000735
O	3.172689	-1.111765	-1.128219
H	3.441447	-1.656938	-0.380026
H	0.010374	1.682352	-1.128613
H	3.350107	-0.173492	-0.847627
O	-2.831068	0.711649	-1.696394
H	-2.815137	-0.218360	-1.446193
O	1.952794	1.511900	1.814855
H	1.677596	0.592272	1.886153
O	3.496811	1.420602	-0.413235
H	2.939408	1.879551	-1.050446
O	-0.062920	2.597773	0.340894
H	-0.007324	3.545058	0.177780
H	-1.007982	2.419511	0.598782
O	-2.589591	2.013372	0.875910
H	-2.824794	1.631708	0.015005
H	-2.548976	1.243784	1.480667
O	-2.392406	-0.224160	2.504835
H	-1.499994	-0.497942	2.267690
H	-2.954806	-0.851025	2.039162

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	1.392077
B1	F4	1.386304
B1	F3	1.406080
B1	O5	1.492795
O5	H6	1.038009
O5	H7	1.053922
H8	O19	0.980491
H9	O17	0.962813
H10	O21	0.985885
O11	H12	0.979684
O11	H15	0.986865
O13	H16	0.995271
O13	H14	0.963970
O17	H18	0.963209
O19	H20	0.962566
O21	H22	0.963001
O23	H24	0.962832
O23	H25	0.995704
O26	H28	0.979615
O26	H27	0.970642
O29	H30	0.963117
O29	H31	0.962343

Solvation input


CPCM Dielectric	-0.08619672Eh
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	-1010.60293520	Eh
Nuclear Repulsion	1081.82892271	Eh
Electronic Energy	-2092.43185791	Eh
One Electron Energy	-3555.38241231	Eh
Two Electron Energy	1462.95055440	Eh
Potential Energy	-2014.93311857	Eh
Kinetic Energy	1004.33018338	Eh
Virial Ratio	2.00624571

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21557	-1.85389	-2.06946
y	20.14627	-18.54833	1.59794
z	-2.17405	0.62248	-1.55157
μ [Debye]			7.72783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.6029352	Eh
Dispersion correction	-0.01310785	Eh
Final Single Point Energy	-1010.51191046	Eh
CPCM Dielectric	-0.08619672	Eh
Nuclear Repulsion	1081.82892271	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF131_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497946
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