Transfluthrin_CONF45_octanol

Title:	Transfluthrin_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414314
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_CONF45_octanol
Cl	-1.243626	1.816173	-0.052779
Cl	-3.939003	2.860446	-0.004299
F	1.315795	0.158472	2.287462
F	3.375819	-1.600602	-1.559308
F	4.508667	0.761575	-2.031848
F	2.467874	2.530133	1.809742
O	0.183113	-1.922331	0.511555
O	0.361379	-1.744345	-1.705328
C	-2.853311	-2.252198	-0.068292
C	-1.760911	-1.420231	-0.724260
C	-2.499292	-0.919018	0.497461
C	-2.517879	-3.494531	0.718347
C	-4.119493	-2.387247	-0.879331
C	-3.383319	0.259795	0.364773
C	-0.316500	-1.718878	-0.706337
C	-2.921106	1.480678	0.136823
C	1.595776	-2.089405	0.629464
C	2.303322	-0.789293	0.374698
C	2.098001	0.294927	1.216266
C	3.132247	-0.598911	-0.717899
C	3.728660	0.625502	-0.959449
C	2.694142	1.516913	0.973969
C	3.515762	1.696364	-0.119210
H	-2.055465	-0.977275	-1.669303
H	-1.927077	-0.940944	1.420994
H	-2.308725	-4.332357	0.050556
H	-1.663909	-3.370409	1.380291
H	-3.370557	-3.776226	1.339038
H	-4.044457	-3.231420	-1.567045
H	-4.976334	-2.568655	-0.227399
H	-4.335310	-1.499168	-1.474526
H	-4.453963	0.132985	0.478401
H	1.954180	-2.876738	-0.032002
H	1.757546	-2.424451	1.652396
H	3.982890	2.654388	-0.309076

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	1.721175
Cl2	C16	1.720404
F3	C19	1.333389
F4	C20	1.330669
F5	C21	1.333029
F6	C22	1.332790
O7	C17	1.427387
O7	C15	1.332016
O8	C15	1.207539
C9	C13	1.509715
C9	C12	1.508213
C9	C10	1.521776
C9	C11	1.490897
C10	H24	1.084471
C10	C11	1.512952
C10	C15	1.475071
C11	C14	1.479429
C11	H25	1.086657
C12	H26	1.091624
C12	H27	1.087585
C12	H28	1.091636
C13	H31	1.090650
C13	H29	1.091425
C13	H30	1.091834
C14	H32	1.084099
C14	C16	1.325201
C17	C18	1.501938
C17	H34	1.088492
C17	H33	1.088983
C18	C20	1.384605
C18	C19	1.387778
C19	C22	1.381065
C20	C21	1.383200
C21	C23	1.377706
C22	C23	1.379240
C23	H35	1.082621

Solvation input


CPCM Dielectric	-0.02185333Eh
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	-2049.16421472	Eh
Nuclear Repulsion	2357.86523381	Eh
Electronic Energy	-4407.02944853	Eh
One Electron Energy	-7512.66830154	Eh
Two Electron Energy	3105.63885301	Eh
Potential Energy	-4092.72117020	Eh
Kinetic Energy	2043.55695548	Eh
Virial Ratio	2.00274387
Dispersion correction	-0.019585100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.08596	23.25016	-0.83580
y	-29.83641	28.81199	-1.02442
z	0.58916	0.58586	1.17502
μ [Debye]			4.49594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16421472	Eh
Final Single Point Energy	-2049.18379982
CPCM Dielectric	-0.02185333	Eh
Nuclear Repulsion	2357.86523381	Eh
Dispersion correction	-0.019585100	Eh

Report data

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