Tefluthrin_cis_CONF15_octanol

Title:	Tefluthrin_cis_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415228
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_CONF15_octanol
Cl	-5.298259	0.931733	0.672980
F	-2.549227	3.493313	-0.286605
F	-4.062683	3.603368	1.243095
F	-4.633354	3.449863	-0.819763
F	3.178971	1.023061	1.718880
F	2.386197	-3.325848	0.114901
F	3.964419	-2.854855	-1.961940
F	4.786673	1.480069	-0.342154
O	0.500688	-1.834515	1.696812
O	0.111176	0.246109	0.988168
C	-1.846857	-1.552504	-0.829378
C	-2.678376	-0.695785	0.091067
C	-1.514610	-1.498219	0.643966
C	-0.924822	-0.925803	-1.846781
C	-2.486122	-2.829840	-1.313458
C	-2.682588	0.764667	-0.005004
C	-0.247274	-0.898477	1.112277
C	-3.746093	1.534018	0.203265
C	1.806346	-1.466142	2.138974
C	-3.740738	3.023582	0.081362
C	2.722937	-1.171334	0.986461
C	3.358377	0.048947	0.826461
C	2.962772	-2.127240	0.013544
C	3.790319	-1.880431	-1.064738
C	4.195576	0.286528	-0.244942
C	4.434661	-0.664724	-1.224295
C	5.341364	-0.364193	-2.375973
H	-3.633819	-1.129506	0.361037
H	-1.808427	-2.374782	1.210311
H	-0.420329	-0.025035	-1.505347
H	-0.152036	-1.640742	-2.135163
H	-1.485355	-0.666774	-2.746569
H	-3.149964	-3.263937	-0.564942
H	-3.073870	-2.646217	-2.214881
H	-1.725563	-3.574155	-1.556742
H	-1.768327	1.265465	-0.290115
H	2.164055	-2.329376	2.698223
H	1.756687	-0.626988	2.831940
H	4.947080	0.454816	-2.978414
H	6.331098	-0.069158	-2.027117
H	5.465212	-1.223681	-3.028742

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	1.729913
F2	C20	1.332571
F3	C20	1.337694
F4	C20	1.338098
F5	C22	1.333228
F6	C23	1.333931
F7	C24	1.335958
F8	C25	1.335435
O9	C17	1.333152
O9	C19	1.426867
O10	C17	1.205805
C11	C14	1.509308
C11	C15	1.508171
C11	C12	1.507518
C11	C13	1.511316
C12	H28	1.083452
C12	C13	1.517876
C12	C16	1.463615
C13	C17	1.478224
C13	H29	1.084176
C14	H32	1.091289
C14	H30	1.087416
C14	H31	1.091559
C15	H33	1.090597
C15	H34	1.091663
C15	H35	1.091624
C16	C18	1.329030
C16	H36	1.080722
C18	C20	1.494553
C19	H37	1.088985
C19	C21	1.501778
C19	H38	1.089425
C21	C23	1.384863
C21	C22	1.385088
C22	C25	1.380308
C23	C24	1.381463
C24	C26	1.385128
C25	C26	1.386064
C26	C27	1.496259
C27	H40	1.090101
C27	H39	1.090491
C27	H41	1.086354

Solvation input


CPCM Dielectric	-0.02125136Eh
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	-1965.99238681	Eh
Nuclear Repulsion	2801.60644159	Eh
Electronic Energy	-4767.59882840	Eh
One Electron Energy	-8283.57969302	Eh
Two Electron Energy	3515.98086462	Eh
Potential Energy	-3925.79476845	Eh
Kinetic Energy	1959.80238164	Eh
Virial Ratio	2.00315848
Dispersion correction	-0.020457381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.65111	-6.52031	1.13080
y	-24.32127	22.10239	-2.21889
z	-11.95001	11.42840	-0.52161
μ [Debye]			6.46749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.99238681	Eh
Final Single Point Energy	-1966.01284419
CPCM Dielectric	-0.02125136	Eh
Nuclear Repulsion	2801.60644159	Eh
Dispersion correction	-0.020457381	Eh

Report data

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