/9H2O/9Agua-BF3/water CONF137

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF137_orca
B	1.202350	-2.078973	-0.915625
F	1.408364	-2.324253	-2.263959
F	1.156357	-3.265352	-0.192399
F	2.205264	-1.255687	-0.413115
O	-0.140919	-1.411837	-0.773083
H	-0.335491	-1.022724	0.184247
H	-0.330767	-0.647094	-1.427011
H	-2.074612	1.593717	-1.282345
H	2.222538	1.404863	-1.664649
H	-0.796851	-2.981799	3.126027
O	-0.643337	0.617693	-2.214348
H	0.155371	1.186197	-2.034868
O	-0.572538	-0.410943	1.455629
H	-1.534995	-0.143607	1.496968
H	-0.668160	0.472999	-3.167198
H	-0.406388	-1.102895	2.141878
O	1.490132	2.011440	-1.513428
H	1.345440	1.987348	-0.542708
O	-2.691295	2.076044	-0.709105
H	-2.133459	2.751011	-0.265849
O	-0.000365	-2.439724	3.123933
H	0.611873	-2.927348	2.561619
O	-3.064805	0.411155	1.371730
H	-3.201253	0.992478	2.127184
H	-2.980982	1.021955	0.596797
O	-1.043091	3.851715	0.594950
H	-0.365372	3.206512	0.878021
H	-0.625235	4.329508	-0.129782
O	0.846880	1.899248	1.142004
H	0.391721	1.049908	1.331209
H	1.514912	2.005587	1.825879

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	F4	1.391457
B1	F2	1.385860
B1	O5	1.506572
B1	F3	1.390204
O5	H6	1.051545
O5	H7	1.023961
H8	O19	0.970331
H9	O17	0.962924
H10	O21	0.963452
O11	H15	0.964093
O11	H12	0.996667
O13	H16	0.988606
O13	H14	0.999750
O17	H18	0.981740
O19	H20	0.981447
O21	H22	0.963748
O23	H24	0.962946
O23	H25	0.990265
O26	H28	0.963393
O26	H27	0.977609
O29	H31	0.961904
O29	H30	0.982012

Solvation input


CPCM Dielectric	-0.08895762Eh
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	-1010.60227851	Eh
Nuclear Repulsion	1062.91756211	Eh
Electronic Energy	-2073.51984062	Eh
One Electron Energy	-3518.29102003	Eh
Two Electron Energy	1444.77117941	Eh
Potential Energy	-2014.94461113	Eh
Kinetic Energy	1004.34233262	Eh
Virial Ratio	2.00623288

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.12883	14.13601	0.00718
y	22.34235	-20.61059	1.73175
z	9.89906	-8.25486	1.64420
μ [Debye]			6.06974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60227851	Eh
Dispersion correction	-0.01303232	Eh
Final Single Point Energy	-1010.51201354	Eh
CPCM Dielectric	-0.08895762	Eh
Nuclear Repulsion	1062.91756211	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF137_orca
B	1.202322	-2.075011	-0.916896
F	1.407395	-2.322052	-2.265166
F	1.161727	-3.261299	-0.193031
F	2.202870	-1.247317	-0.415769
O	-0.142790	-1.411736	-0.773639
H	-0.337015	-1.022680	0.183520
H	-0.332663	-0.646680	-1.426908
H	-2.074067	1.592389	-1.282966
H	2.222220	1.401296	-1.662587
H	-0.795609	-2.979950	3.132075
O	-0.644023	0.618713	-2.214685
H	0.158555	1.182090	-2.036613
O	-0.573738	-0.410826	1.455813
H	-1.536233	-0.143643	1.496893
H	-0.669696	0.473175	-3.167150
H	-0.407907	-1.103381	2.141833
O	1.491451	2.009933	-1.512676
H	1.345397	1.985146	-0.542401
O	-2.690484	2.075263	-0.710053
H	-2.132191	2.749606	-0.266273
O	0.000674	-2.437968	3.124430
H	0.610226	-2.927726	2.561342
O	-3.066363	0.411530	1.371399
H	-3.202017	0.992774	2.126643
H	-2.981837	1.022174	0.596668
O	-1.041883	3.848276	0.595048
H	-0.362881	3.203687	0.875432
H	-0.624503	4.330894	-0.125494
O	0.847069	1.897932	1.142172
H	0.392100	1.048346	1.331074
H	1.515188	2.004187	1.826567

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	F4	1.391870
B1	F2	1.385971
B1	O5	1.506580
B1	F3	1.390291
O5	H6	1.051305
O5	H7	1.023779
H8	O19	0.970240
H9	O17	0.962775
H10	O21	0.963260
O11	H15	0.963862
O11	H12	0.996612
O13	H16	0.988815
O13	H14	0.999735
O17	H18	0.981519
O19	H20	0.981514
O21	H22	0.963579
O23	H24	0.962621
O23	H25	0.990070
O26	H28	0.962448
O26	H27	0.977320
O29	H31	0.962325
O29	H30	0.982078

Solvation input


CPCM Dielectric	-0.08890597Eh
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	-1010.60233020	Eh
Nuclear Repulsion	1063.16228692	Eh
Electronic Energy	-2073.76461712	Eh
One Electron Energy	-3518.77682379	Eh
Two Electron Energy	1445.01220666	Eh
Potential Energy	-2014.94795671	Eh
Kinetic Energy	1004.34562650	Eh
Virial Ratio	2.00622963

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.13327	14.13910	0.00583
y	22.29728	-20.58015	1.71713
z	9.91591	-8.26359	1.65232
μ [Debye]			6.05713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.6023302	Eh
Dispersion correction	-0.01303834	Eh
Final Single Point Energy	-1010.51201748	Eh
CPCM Dielectric	-0.08890597	Eh
Nuclear Repulsion	1063.16228692	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF137_orca
B	1.202322	-2.075011	-0.916896
F	1.407395	-2.322052	-2.265166
F	1.161727	-3.261299	-0.193031
F	2.202870	-1.247317	-0.415769
O	-0.142790	-1.411736	-0.773639
H	-0.337015	-1.022680	0.183520
H	-0.332663	-0.646680	-1.426908
H	-2.074067	1.592389	-1.282966
H	2.222220	1.401296	-1.662587
H	-0.795609	-2.979950	3.132075
O	-0.644023	0.618713	-2.214685
H	0.158555	1.182090	-2.036613
O	-0.573738	-0.410826	1.455813
H	-1.536233	-0.143643	1.496893
H	-0.669696	0.473175	-3.167150
H	-0.407907	-1.103381	2.141833
O	1.491451	2.009933	-1.512676
H	1.345397	1.985146	-0.542401
O	-2.690484	2.075263	-0.710053
H	-2.132191	2.749606	-0.266273
O	0.000674	-2.437968	3.124430
H	0.610226	-2.927726	2.561342
O	-3.066363	0.411530	1.371399
H	-3.202017	0.992774	2.126643
H	-2.981837	1.022174	0.596668
O	-1.041883	3.848276	0.595048
H	-0.362881	3.203687	0.875432
H	-0.624503	4.330894	-0.125494
O	0.847069	1.897932	1.142172
H	0.392100	1.048346	1.331074
H	1.515188	2.004187	1.826567

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	F4	1.391870
B1	F2	1.385971
B1	O5	1.506580
B1	F3	1.390291
O5	H6	1.051305
O5	H7	1.023779
H8	O19	0.970240
H9	O17	0.962775
H10	O21	0.963260
O11	H15	0.963862
O11	H12	0.996612
O13	H16	0.988815
O13	H14	0.999735
O17	H18	0.981519
O19	H20	0.981514
O21	H22	0.963579
O23	H24	0.962621
O23	H25	0.990070
O26	H28	0.962448
O26	H27	0.977320
O29	H31	0.962325
O29	H30	0.982078

Solvation input


CPCM Dielectric	-0.08890170Eh
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	-1010.60229183	Eh
Nuclear Repulsion	1063.16228692	Eh
Electronic Energy	-2073.76457875	Eh
One Electron Energy	-3518.77631103	Eh
Two Electron Energy	1445.01173228	Eh
Potential Energy	-2014.94741322	Eh
Kinetic Energy	1004.34512139	Eh
Virial Ratio	2.00623010

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.13327	14.13919	0.00592
y	22.29728	-20.58047	1.71681
z	9.91591	-8.26382	1.65209
μ [Debye]			6.05613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60229183	Eh
Dispersion correction	-0.01303834	Eh
Final Single Point Energy	-1010.5119791	Eh
CPCM Dielectric	-0.0889017	Eh
Nuclear Repulsion	1063.16228692	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF137_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497952
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 )

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