Transfluthrin_CONF83_octanol

Title:	Transfluthrin_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464895
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_CONF83_octanol
Cl	-2.473069	2.191827	1.032944
Cl	-5.146061	2.069484	-0.046219
F	2.513242	-1.739398	1.353946
F	2.642183	1.059087	-2.420541
F	3.977609	2.897548	-1.009271
F	3.845237	0.111891	2.765379
O	0.400480	-1.262698	-0.920619
O	-0.242824	-2.831443	-2.369584
C	-2.277428	-2.246151	0.437771
C	-1.879751	-1.855056	-0.968671
C	-2.242300	-0.792400	0.046005
C	-1.237736	-2.730782	1.418428
C	-3.600327	-2.956969	0.583915
C	-3.472062	-0.016912	-0.153984
C	-0.508919	-2.044145	-1.493971
C	-3.661419	1.239746	0.228620
C	1.762176	-1.420457	-1.332750
C	2.548756	-0.396815	-0.573969
C	2.872772	-0.601457	0.758686
C	2.934570	0.804518	-1.146137
C	3.626331	1.755965	-0.418628
C	3.560029	0.350327	1.486002
C	3.944345	1.540050	0.904173
H	-2.626799	-2.079650	-1.722066
H	-1.408600	-0.238439	0.458847
H	-0.316284	-2.152742	1.393898
H	-1.631412	-2.667327	2.434321
H	-0.985706	-3.776055	1.229597
H	-4.043983	-2.745603	1.558302
H	-4.324006	-2.677602	-0.180615
H	-3.456226	-4.036132	0.513238
H	-4.299827	-0.500221	-0.659244
H	1.857146	-1.272970	-2.407800
H	2.113210	-2.428527	-1.106953
H	4.482994	2.287229	1.472810

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	1.722083
Cl2	C16	1.722836
F3	C19	1.333606
F4	C20	1.332066
F5	C21	1.332467
F6	C22	1.332292
O7	C15	1.329059
O7	C17	1.431417
O8	C15	1.207205
C9	C13	1.508868
C9	C12	1.509144
C9	C11	1.506023
C9	C10	1.513004
C10	C15	1.480161
C10	H24	1.084494
C10	C11	1.513356
C11	H25	1.082759
C11	C14	1.467546
C12	H28	1.091683
C12	H27	1.091351
C12	H26	1.088028
C13	H31	1.091033
C13	H30	1.089157
C13	H29	1.091300
C14	H32	1.083545
C14	C16	1.327189
C17	C18	1.497431
C17	H33	1.089268
C17	H34	1.091061
C18	C20	1.385435
C18	C19	1.386663
C19	C22	1.381015
C20	C21	1.383132
C21	C23	1.377518
C22	C23	1.379009
C23	H35	1.082482

Solvation input


CPCM Dielectric	-0.02137874Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2049.16757602	Eh
Nuclear Repulsion	2252.23956450	Eh
Electronic Energy	-4301.40714052	Eh
One Electron Energy	-7300.22518086	Eh
Two Electron Energy	2998.81804034	Eh
Potential Energy	-4092.71014943	Eh
Kinetic Energy	2043.54257340	Eh
Virial Ratio	2.00275257
Dispersion correction	-0.017222631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.43361	15.67553	0.24192
y	-28.77972	28.36851	-0.41121
z	0.84396	-0.06629	0.77766
μ [Debye]			2.31901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16757602	Eh
Final Single Point Energy	-2049.18479865
CPCM Dielectric	-0.02137874	Eh
Nuclear Repulsion	2252.2395645	Eh
Dispersion correction	-0.017222631	Eh

Report data

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