Transfluthrin_CONF80_octanol

Title:	Transfluthrin_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403328
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_CONF80_octanol
Cl	-2.120817	1.707431	1.856423
Cl	-4.873930	2.207938	1.155300
F	1.373841	1.869680	-0.571854
F	3.624304	-2.252259	-0.787685
F	5.006880	-1.611205	1.404943
F	2.743248	2.494929	1.646241
O	0.299570	-0.726338	-1.445400
O	-0.480091	-1.021295	-3.513759
C	-2.424600	-2.037038	-0.680587
C	-2.018678	-1.008724	-1.715747
C	-2.287629	-0.593554	-0.282111
C	-1.414443	-3.012642	-0.126077
C	-3.793512	-2.648209	-0.860746
C	-3.445349	0.260954	0.000463
C	-0.673907	-0.926177	-2.325817
C	-3.467053	1.252329	0.882711
C	1.630528	-0.559776	-1.937875
C	2.460969	-0.206841	-0.742412
C	2.264473	1.002538	-0.091086
C	3.399045	-1.073328	-0.209165
C	4.115523	-0.742987	0.927271
C	2.973333	1.327587	1.047265
C	3.907824	0.457526	1.569367
H	-2.793614	-0.774880	-2.437496
H	-1.404197	-0.376979	0.305657
H	-0.458318	-2.553909	0.116642
H	-1.802082	-3.458075	0.791962
H	-1.230892	-3.824448	-0.832562
H	-4.215509	-2.939159	0.103187
H	-4.501908	-1.979069	-1.348093
H	-3.724143	-3.546786	-1.476245
H	-4.358121	0.086253	-0.556641
H	1.665085	0.237013	-2.683103
H	1.982355	-1.474330	-2.414152
H	4.463275	0.714445	2.462080

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	1.722668
Cl2	C16	1.722439
F3	C19	1.332778
F4	C20	1.332406
F5	C21	1.332850
F6	C22	1.332066
O7	C15	1.327677
O7	C17	1.428889
O8	C15	1.207401
C9	C10	1.514516
C9	C12	1.509868
C9	C13	1.509936
C9	C11	1.503725
C10	C15	1.478989
C10	H24	1.084495
C10	C11	1.516579
C11	H25	1.082972
C11	C14	1.466406
C12	H27	1.091545
C12	H28	1.091715
C12	H26	1.087899
C13	H31	1.091371
C13	H30	1.089532
C13	H29	1.091742
C14	H32	1.083530
C14	C16	1.327274
C17	H33	1.091527
C17	C18	1.497774
C17	H34	1.089510
C18	C19	1.387600
C18	C20	1.383885
C19	C22	1.379849
C20	C21	1.383457
C21	C23	1.377192
C22	C23	1.379446
C23	H35	1.082345

Solvation input


CPCM Dielectric	-0.02183032Eh
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	-2049.16726129	Eh
Nuclear Repulsion	2273.13342608	Eh
Electronic Energy	-4322.30068737	Eh
One Electron Energy	-7342.13793103	Eh
Two Electron Energy	3019.83724366	Eh
Potential Energy	-4092.71813965	Eh
Kinetic Energy	2043.55087837	Eh
Virial Ratio	2.00274835
Dispersion correction	-0.017353483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.65350	17.79013	0.13663
y	-24.38099	23.51270	-0.86828
z	-13.11898	13.65328	0.53430
μ [Debye]			2.61453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16726129	Eh
Final Single Point Energy	-2049.18461477
CPCM Dielectric	-0.02183032	Eh
Nuclear Repulsion	2273.13342608	Eh
Dispersion correction	-0.017353483	Eh

Report data

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