Transfluthrin_CONF5_octanol

Title:	Transfluthrin_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406244
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_CONF5_octanol
Cl	-3.036662	0.761905	2.414409
Cl	-4.992471	1.667778	0.496582
F	4.095194	-1.432624	0.278833
F	1.371174	1.695860	-1.941383
F	2.157930	3.591876	-0.224861
F	4.917712	0.479302	1.950035
O	0.841860	-1.096427	-1.915118
O	0.796816	-1.826316	0.193706
C	-2.159438	-2.613330	-0.486773
C	-1.245448	-1.539878	-1.035579
C	-2.166104	-1.251132	0.142092
C	-1.614108	-3.758326	0.331085
C	-3.291698	-3.031219	-1.394846
C	-3.264874	-0.299646	-0.056944
C	0.213724	-1.522656	-0.818033
C	-3.698821	0.580891	0.836087
C	2.260632	-0.973913	-1.861814
C	2.711350	0.077527	-0.886714
C	3.611495	-0.199345	0.129315
C	2.237940	1.377479	-0.980134
C	2.646376	2.358219	-0.097030
C	4.034729	0.787690	1.000274
C	3.552844	2.074897	0.902267
H	-1.556759	-1.122018	-1.986182
H	-1.662313	-1.198099	1.100550
H	-2.436373	-4.251918	0.852501
H	-1.138025	-4.503038	-0.309771
H	-0.891999	-3.447571	1.081909
H	-2.979626	-3.871764	-2.017709
H	-4.154536	-3.355847	-0.809878
H	-3.620325	-2.239080	-2.066521
H	-3.765193	-0.298602	-1.017950
H	2.554857	-0.697661	-2.873611
H	2.718637	-1.937864	-1.642256
H	3.879451	2.844050	1.590385

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	1.721139
Cl2	C16	1.723403
F3	C19	1.333153
F4	C20	1.332910
F5	C21	1.332978
F6	C22	1.332970
O7	C15	1.334100
O7	C17	1.425049
O8	C15	1.206574
C9	C10	1.512900
C9	C12	1.509070
C9	C13	1.510378
C9	C11	1.500366
C10	C11	1.522462
C10	H24	1.084051
C10	C15	1.475400
C11	C14	1.467050
C11	H25	1.084094
C12	H28	1.087082
C12	H27	1.091763
C12	H26	1.091617
C13	H29	1.091725
C13	H31	1.089324
C13	H30	1.091815
C14	H32	1.083445
C14	C16	1.327087
C17	C18	1.503161
C17	H33	1.089319
C17	H34	1.089576
C18	C20	1.386622
C18	C19	1.385364
C19	C22	1.382727
C20	C21	1.381500
C21	C23	1.378604
C22	C23	1.377941
C23	H35	1.082485

Solvation input


CPCM Dielectric	-0.02126269Eh
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	-2049.16811901	Eh
Nuclear Repulsion	2261.38051106	Eh
Electronic Energy	-4310.54863008	Eh
One Electron Energy	-7319.60010745	Eh
Two Electron Energy	3009.05147738	Eh
Potential Energy	-4092.71409164	Eh
Kinetic Energy	2043.54597263	Eh
Virial Ratio	2.00275117
Dispersion correction	-0.016909239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.23194	13.16868	-0.06325
y	-29.93973	29.26037	-0.67936
z	-11.81703	10.34890	-1.46812
μ [Debye]			4.11498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16811901	Eh
Final Single Point Energy	-2049.18502825
CPCM Dielectric	-0.02126269	Eh
Nuclear Repulsion	2261.38051106	Eh
Dispersion correction	-0.016909239	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License