Transfluthrin_CONF58_octanol

Title:	Transfluthrin_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464876
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_CONF58_octanol
Cl	-1.667226	-0.472382	1.833243
Cl	-4.368564	0.144891	2.650364
F	3.841433	1.644009	-1.931196
F	1.330577	-1.192451	0.854846
F	2.578871	-0.183971	3.001595
F	5.105620	2.620036	0.207378
O	0.432684	-0.020515	-1.662740
O	-0.243593	-2.150163	-1.845799
C	-3.049129	-0.825801	-2.282031
C	-1.836959	-0.410415	-1.459359
C	-2.910817	-1.301847	-0.876647
C	-2.917287	-1.814657	-3.412604
C	-4.031363	0.282970	-2.574427
C	-3.778395	-0.789830	0.207667
C	-0.495015	-0.982075	-1.679340
C	-3.329881	-0.419379	1.398339
C	1.812190	-0.373004	-1.775243
C	2.543719	0.199105	-0.597035
C	3.515575	1.176823	-0.725615
C	2.252058	-0.243268	0.685109
C	2.898805	0.270526	1.790638
C	4.172675	1.684227	0.382007
C	3.870222	1.240646	1.650472
H	-1.839424	0.624332	-1.136454
H	-2.619197	-2.343317	-0.763131
H	-3.904546	-2.196965	-3.678951
H	-2.501747	-1.335041	-4.301036
H	-2.293330	-2.670884	-3.168151
H	-3.741647	0.824868	-3.476439
H	-5.029615	-0.126361	-2.743324
H	-4.101840	1.008895	-1.763397
H	-4.847104	-0.737904	0.030945
H	2.184903	0.039412	-2.710998
H	1.945784	-1.453925	-1.817425
H	4.381999	1.643164	2.515357

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	1.719410
Cl2	C16	1.721868
F3	C19	1.333369
F4	C20	1.333749
F5	C21	1.332420
F6	C22	1.332899
O7	C17	1.428265
O7	C15	1.336226
O8	C15	1.206379
C9	C11	1.490253
C9	C12	1.507784
C9	C10	1.522725
C9	C13	1.509852
C10	H24	1.083963
C10	C11	1.512407
C10	C15	1.475127
C11	H25	1.087469
C11	C14	1.480064
C12	H27	1.091795
C12	H26	1.091687
C12	H28	1.087292
C13	H29	1.091428
C13	H31	1.090735
C13	H30	1.092055
C14	H32	1.084466
C14	C16	1.325179
C17	H33	1.088411
C17	H34	1.089962
C17	C18	1.500206
C18	C19	1.384547
C18	C20	1.387319
C19	C22	1.384220
C20	C21	1.380022
C21	C23	1.380011
C22	C23	1.377405
C23	H35	1.082572

Solvation input


CPCM Dielectric	-0.01945009Eh
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	-2049.16519446	Eh
Nuclear Repulsion	2295.55720620	Eh
Electronic Energy	-4344.72240066	Eh
One Electron Energy	-7387.93748799	Eh
Two Electron Energy	3043.21508733	Eh
Potential Energy	-4092.70759232	Eh
Kinetic Energy	2043.54239785	Eh
Virial Ratio	2.00275149
Dispersion correction	-0.018035899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.72924	24.32108	-0.40817
y	-8.23361	8.86968	0.63607
z	-29.75245	28.91857	-0.83388
μ [Debye]			2.86056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16519446	Eh
Final Single Point Energy	-2049.18323036
CPCM Dielectric	-0.01945009	Eh
Nuclear Repulsion	2295.5572062	Eh
Dispersion correction	-0.018035899	Eh

Report data

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