Tefluthrin_cis_CONF21_octanol

Title:	Tefluthrin_cis_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404267
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H14ClF7O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Tefluthrin_cis_CONF21_octanol
Cl	-5.253342	0.989098	0.625172
F	-2.447975	3.489071	-0.334945
F	-3.954144	3.643838	1.197249
F	-4.533468	3.478357	-0.861940
F	3.128652	0.941707	1.808966
F	2.390314	-3.345927	0.028593
F	3.905889	-2.723599	-2.076306
F	4.653594	1.546180	-0.262342
O	0.496598	-1.927699	1.700908
O	0.102589	0.191326	1.119087
C	-1.819390	-1.571251	-0.798206
C	-2.656844	-0.696933	0.102908
C	-1.526717	-1.526021	0.683349
C	-0.856067	-0.961468	-1.787187
C	-2.471308	-2.833087	-1.304835
C	-2.629151	0.763446	0.000355
C	-0.255533	-0.957977	1.179165
C	-3.681109	1.556469	0.178385
C	1.811139	-1.585063	2.141117
C	-3.646237	3.044629	0.041066
C	2.702355	-1.223490	0.987960
C	3.304739	0.015423	0.866714
C	2.937499	-2.130911	-0.033779
C	3.727272	-1.810834	-1.117731
C	4.106488	0.328730	-0.216624
C	4.340524	-0.573091	-1.240301
C	5.196175	-0.255595	-2.425612
H	-3.628573	-1.110293	0.345496
H	-1.853048	-2.398574	1.238323
H	-0.098040	-1.695759	-2.065562
H	-1.386961	-0.676986	-2.697134
H	-0.333643	-0.079334	-1.424336
H	-3.167635	-3.253486	-0.578554
H	-3.025539	-2.636068	-2.224318
H	-1.719640	-3.593305	-1.525117
H	-1.699605	1.243724	-0.270782
H	2.179005	-2.478057	2.643999
H	1.774162	-0.786201	2.880950
H	4.596773	-0.200449	-3.335131
H	5.708706	0.695524	-2.310607
H	5.955922	-1.021804	-2.577866

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	C18	1.730158
F2	C20	1.332195
F3	C20	1.338139
F4	C20	1.338177
F5	C22	1.332984
F6	C23	1.334004
F7	C24	1.335631
F8	C25	1.335515
O9	C17	1.333521
O9	C19	1.428006
O10	C17	1.205304
C11	C14	1.509275
C11	C15	1.507946
C11	C13	1.510863
C11	C12	1.509227
C12	H28	1.083500
C12	C13	1.517065
C12	C16	1.464237
C13	C17	1.477977
C13	H29	1.084360
C14	H31	1.091230
C14	H32	1.087542
C14	H30	1.091458
C15	H33	1.090454
C15	H34	1.091530
C15	H35	1.091540
C16	C18	1.329359
C16	H36	1.080851
C18	C20	1.494889
C19	H38	1.089450
C19	H37	1.088877
C19	C21	1.501590
C21	C23	1.386599
C21	C22	1.382922
C22	C25	1.383685
C23	C24	1.378819
C24	C26	1.386762
C25	C26	1.384185
C26	C27	1.495963
C27	H40	1.086527
C27	H39	1.090664
C27	H41	1.089712

Solvation input


CPCM Dielectric	-0.02150325Eh
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	-1965.99228789	Eh
Nuclear Repulsion	2810.55844025	Eh
Electronic Energy	-4776.55072815	Eh
One Electron Energy	-8301.46331521	Eh
Two Electron Energy	3524.91258706	Eh
Potential Energy	-3925.79273223	Eh
Kinetic Energy	1959.80044433	Eh
Virial Ratio	2.00315943
Dispersion correction	-0.020713980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.37982	-6.26391	1.11591
y	-24.71441	22.44452	-2.26989
z	-11.66178	11.08264	-0.57913
μ [Debye]			6.59550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.99228789	Eh
Final Single Point Energy	-1966.01300187
CPCM Dielectric	-0.02150325	Eh
Nuclear Repulsion	2810.55844025	Eh
Dispersion correction	-0.020713980	Eh

Report data

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