Transfluthrin_CONF79_water

Title:	Transfluthrin_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464949
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H12Cl2F4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Transfluthrin_CONF79_water
Cl	-4.446536	-0.545834	1.997084
Cl	-5.088705	2.236988	1.588165
F	2.683429	2.034120	-1.412467
F	3.140863	-2.432866	-0.015416
F	4.564373	-1.624611	2.093729
F	4.081276	2.839460	0.726540
O	0.807389	-0.076304	-2.032673
O	0.092472	-1.540847	-0.501655
C	-2.624623	-0.606609	-1.947929
C	-1.403920	0.106112	-1.402372
C	-2.572830	-0.200927	-0.499883
C	-2.570740	-2.080709	-2.260907
C	-3.472993	0.175370	-2.918453
C	-3.371954	0.921897	0.008988
C	-0.120309	-0.601684	-1.230667
C	-4.184299	0.870872	1.056294
C	2.117585	-0.641360	-2.005402
C	2.876228	-0.220405	-0.779757
C	3.132309	1.122829	-0.549143
C	3.361814	-1.129266	0.145407
C	4.097543	-0.712600	1.240611
C	3.855340	1.538333	0.550725
C	4.349066	0.623861	1.457274
H	-1.301493	1.135454	-1.728143
H	-2.422720	-1.023323	0.190240
H	-3.585046	-2.477560	-2.324606
H	-2.089073	-2.254151	-3.224845
H	-2.041812	-2.661148	-1.507834
H	-3.121740	0.010453	-3.938148
H	-4.512314	-0.153602	-2.868730
H	-3.451421	1.248483	-2.734582
H	-3.299789	1.871130	-0.508567
H	2.608329	-0.257830	-2.898130
H	2.076447	-1.725115	-2.098344
H	4.923226	0.948585	2.315286

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	1.720729
Cl2	C16	1.722530
F3	C19	1.333144
F4	C20	1.331937
F5	C21	1.333231
F6	C22	1.332250
O7	C15	1.334114
O7	C17	1.427111
O8	C15	1.207792
C9	C12	1.507922
C9	C11	1.504692
C9	C10	1.515163
C9	C13	1.507693
C10	H24	1.084510
C10	C11	1.508347
C10	C15	1.475844
C11	H25	1.084038
C11	C14	1.469109
C12	H28	1.088023
C12	H27	1.091449
C12	H26	1.091038
C13	H30	1.091276
C13	H29	1.091034
C13	H31	1.088965
C14	H32	1.083566
C14	C16	1.326408
C17	H33	1.088526
C17	H34	1.088511
C17	C18	1.501648
C18	C19	1.386736
C18	C20	1.384829
C19	C22	1.380263
C20	C21	1.383611
C21	C23	1.377075
C22	C23	1.379078
C23	H35	1.082262

Solvation input


CPCM Dielectric	-0.02642018Eh
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	-2049.15684256	Eh
Nuclear Repulsion	2216.78361831	Eh
Electronic Energy	-4265.94046088	Eh
One Electron Energy	-7230.23278839	Eh
Two Electron Energy	2964.29232751	Eh
Potential Energy	-4092.71881750	Eh
Kinetic Energy	2043.56197493	Eh
Virial Ratio	2.00273780
Dispersion correction	-0.016773157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.50074	15.97431	0.47357
y	-8.50958	9.08650	0.57693
z	-25.90743	24.14618	-1.76125
μ [Debye]			4.86215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15684256	Eh
Final Single Point Energy	-2049.17361572
CPCM Dielectric	-0.02642018	Eh
Nuclear Repulsion	2216.78361831	Eh
Dispersion correction	-0.016773157	Eh

Report data

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