Transfluthrin_CONF55_water

Title:	Transfluthrin_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403288
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12Cl2F4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Transfluthrin_CONF55_water
Cl	-3.916172	1.069745	1.921294
Cl	-6.235936	0.478529	0.310859
F	2.429740	-1.114413	-1.643248
F	2.903266	2.509830	1.319171
F	4.929809	1.263578	2.519988
F	4.452388	-2.370805	-0.417090
O	0.294974	0.707947	-0.809398
O	0.064355	0.495498	-3.028057
C	-1.622413	-1.718644	-0.712045
C	-1.539732	-0.518525	-1.634060
C	-2.314630	-0.440665	-0.330928
C	-0.444392	-2.153644	0.125279
C	-2.424734	-2.886524	-1.233873
C	-3.772686	-0.289533	-0.405321
C	-0.319658	0.266855	-1.903946
C	-4.528717	0.330795	0.491502
C	1.509615	1.450249	-0.930157
C	2.610702	0.736342	-0.203961
C	3.034945	-0.519268	-0.613149
C	3.268812	1.308572	0.872000
C	4.318620	0.661318	1.499923
C	4.075781	-1.169369	0.019129
C	4.732363	-0.584097	1.082588
H	-2.145147	-0.614322	-2.528166
H	-1.830249	0.108513	0.467452
H	0.058623	-1.332209	0.628922
H	-0.791419	-2.842381	0.897212
H	0.288092	-2.687022	-0.482570
H	-2.875731	-3.439422	-0.408237
H	-3.220274	-2.590559	-1.916259
H	-1.771726	-3.573672	-1.774267
H	-4.281946	-0.706890	-1.265789
H	1.328731	2.431289	-0.496734
H	1.782226	1.597558	-1.974563
H	5.551801	-1.091451	1.575046

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.722081
Cl2	C16	1.723094
F3	C19	1.334756
F4	C20	1.332894
F5	C21	1.332967
F6	C22	1.332505
O7	C17	1.428617
O7	C15	1.330553
O8	C15	1.209698
C9	C12	1.509328
C9	C13	1.509956
C9	C10	1.515663
C9	C11	1.502546
C10	H24	1.084034
C10	C15	1.475886
C10	C11	1.518118
C11	C14	1.467754
C11	H25	1.083343
C12	H26	1.086939
C12	H27	1.091177
C12	H28	1.091103
C13	H31	1.091154
C13	H30	1.089096
C13	H29	1.091224
C14	C16	1.326907
C14	H32	1.083484
C17	C18	1.499805
C17	H34	1.089404
C17	H33	1.087664
C18	C20	1.385008
C18	C19	1.387074
C19	C22	1.380488
C20	C21	1.383952
C21	C23	1.377102
C22	C23	1.380068
C23	H35	1.082313

Solvation input


CPCM Dielectric	-0.02565363Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2049.15398372	Eh
Nuclear Repulsion	2241.02503220	Eh
Electronic Energy	-4290.17901593	Eh
One Electron Energy	-7277.83785893	Eh
Two Electron Energy	2987.65884300	Eh
Potential Energy	-4092.68857933	Eh
Kinetic Energy	2043.53459561	Eh
Virial Ratio	2.00274984
Dispersion correction	-0.017847715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.37451	7.97789	0.60338
y	-16.13529	15.32583	-0.80946
z	-11.49766	12.08711	0.58945
μ [Debye]			2.97157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15398372	Eh
Final Single Point Energy	-2049.17183144
CPCM Dielectric	-0.02565363	Eh
Nuclear Repulsion	2241.0250322	Eh
Dispersion correction	-0.017847715	Eh

Report data

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