Transfluthrin_CONF8_octanol

Title:	Transfluthrin_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407471
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_CONF8_octanol
Cl	-3.197814	0.955180	2.178916
Cl	-5.105821	1.686383	0.143841
F	4.527877	-1.322361	-0.263759
F	1.022520	1.587979	-1.456736
F	1.812030	3.296812	0.429757
F	5.343800	0.422101	1.577564
O	0.855989	-1.089433	-1.972829
O	0.816539	-1.743045	0.158494
C	-2.140572	-2.551709	-0.441219
C	-1.228099	-1.534246	-1.086611
C	-2.160180	-1.133077	0.048987
C	-1.607653	-3.606584	0.497010
C	-3.265214	-3.060826	-1.311561
C	-3.272166	-0.223400	-0.248689
C	0.229975	-1.486281	-0.863279
C	-3.777750	0.679544	0.582474
C	2.269618	-0.934332	-1.927370
C	2.732687	0.064818	-0.900585
C	3.842616	-0.187644	-0.110168
C	2.080976	1.272835	-0.708035
C	2.495729	2.165511	0.260937
C	4.271027	0.716740	0.842307
C	3.597851	1.901275	1.045820
H	-1.533108	-1.211068	-2.075504
H	-1.667450	-0.980789	1.002639
H	-1.138473	-4.421294	-0.057697
H	-0.884403	-3.225500	1.213657
H	-2.436864	-4.032441	1.065171
H	-2.943989	-3.952078	-1.853279
H	-4.128334	-3.336741	-0.702783
H	-3.597836	-2.336419	-2.053495
H	-3.728923	-0.286477	-1.229290
H	2.544688	-0.598405	-2.926669
H	2.745280	-1.901481	-1.766268
H	3.925625	2.605776	1.799594

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	1.720735
Cl2	C16	1.723339
F3	C19	1.334450
F4	C20	1.334241
F5	C21	1.332586
F6	C22	1.333513
O7	C15	1.334347
O7	C17	1.422839
O8	C15	1.205821
C9	C10	1.511413
C9	C12	1.508986
C9	C13	1.510468
C9	C11	1.501067
C10	C11	1.522923
C10	H24	1.084151
C10	C15	1.475858
C11	C14	1.467186
C11	H25	1.084171
C12	H27	1.087152
C12	H26	1.091596
C12	H28	1.091674
C13	H29	1.091318
C13	H31	1.088976
C13	H30	1.091657
C14	H32	1.083598
C14	C16	1.327311
C17	C18	1.505663
C17	H33	1.089545
C17	H34	1.089764
C18	C20	1.386040
C18	C19	1.385799
C19	C22	1.381541
C20	C21	1.381230
C21	C23	1.378599
C22	C23	1.377573
C23	H35	1.082558

Solvation input


CPCM Dielectric	-0.02087696Eh
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	-2049.16609701	Eh
Nuclear Repulsion	2269.16504589	Eh
Electronic Energy	-4318.33114291	Eh
One Electron Energy	-7335.21458239	Eh
Two Electron Energy	3016.88343949	Eh
Potential Energy	-4092.71869783	Eh
Kinetic Energy	2043.55260082	Eh
Virial Ratio	2.00274693
Dispersion correction	-0.017099554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.78037	12.72387	-0.05649
y	-29.55925	28.81416	-0.74509
z	-10.51522	9.10538	-1.40984
μ [Debye]			4.05575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16609701	Eh
Final Single Point Energy	-2049.18319657
CPCM Dielectric	-0.02087696	Eh
Nuclear Repulsion	2269.16504589	Eh
Dispersion correction	-0.017099554	Eh

Report data

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