Tefluthrin_cis_CONF20_octanol

Title:	Tefluthrin_cis_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415227
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_CONF20_octanol
Cl	-5.251567	0.911621	0.721679
F	-4.014449	3.526063	1.443090
F	-4.503266	3.497627	-0.646708
F	-2.441576	3.477318	-0.027177
F	3.073194	1.005368	1.700076
F	2.450046	-3.348064	0.040502
F	3.953189	-2.746883	-2.077727
F	4.582670	1.589997	-0.385116
O	0.514778	-1.928496	1.661157
O	0.096395	0.180123	1.066628
C	-1.801217	-1.542904	-0.872578
C	-2.647683	-0.721808	0.066432
C	-1.502201	-1.557573	0.609213
C	-0.849758	-0.885527	-1.841279
C	-2.441514	-2.790202	-1.427167
C	-2.634175	0.741533	0.049524
C	-0.246801	-0.974177	1.125774
C	-3.685738	1.513971	0.299892
C	1.821897	-1.554662	2.100905
C	-3.653832	3.007475	0.263944
C	2.705338	-1.194167	0.941529
C	3.272933	0.057010	0.785586
C	2.965265	-2.121644	-0.055653
C	3.746842	-1.811185	-1.147655
C	4.065946	0.361429	-0.306869
C	4.323716	-0.560321	-1.306285
C	5.181091	-0.255103	-2.493506
H	-3.612795	-1.158877	0.292344
H	-1.809692	-2.457641	1.129185
H	-0.072474	-1.594126	-2.133238
H	-1.384553	-0.594343	-2.746553
H	-0.350998	0.000811	-1.456646
H	-1.684352	-3.535361	-1.676746
H	-3.135380	-3.242665	-0.718863
H	-2.996471	-2.561367	-2.337987
H	-1.713155	1.245149	-0.206365
H	2.205432	-2.433414	2.616343
H	1.768882	-0.746163	2.829332
H	4.647898	-0.450593	-3.423743
H	5.497052	0.784160	-2.507710
H	6.079842	-0.872842	-2.493079

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	1.729899
F2	C20	1.337671
F3	C20	1.338310
F4	C20	1.332317
F5	C22	1.332505
F6	C23	1.333718
F7	C24	1.335344
F8	C25	1.335105
O9	C17	1.333178
O9	C19	1.428877
O10	C17	1.205691
C11	C14	1.508576
C11	C15	1.507747
C11	C13	1.511731
C11	C12	1.507462
C12	H28	1.083285
C12	C13	1.518303
C12	C16	1.463501
C13	C17	1.477571
C13	H29	1.083994
C14	H31	1.091016
C14	H32	1.087336
C14	H30	1.091569
C15	H34	1.089893
C15	H35	1.090842
C15	H33	1.091259
C16	C18	1.328582
C16	H36	1.080456
C18	C20	1.494277
C19	H38	1.089535
C19	H37	1.088568
C19	C21	1.501525
C21	C23	1.386415
C21	C22	1.382724
C22	C25	1.383835
C23	C24	1.378302
C24	C26	1.386581
C25	C26	1.383799
C26	C27	1.495909
C27	H40	1.086324
C27	H39	1.089886
C27	H41	1.090576

Solvation input


CPCM Dielectric	-0.02131776Eh
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	-1965.99237336	Eh
Nuclear Repulsion	2814.02798838	Eh
Electronic Energy	-4780.02036174	Eh
One Electron Energy	-8308.43374449	Eh
Two Electron Energy	3528.41338275	Eh
Potential Energy	-3925.81575785	Eh
Kinetic Energy	1959.82338449	Eh
Virial Ratio	2.00314773
Dispersion correction	-0.020680428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.54623	-6.41446	1.13177
y	-24.21408	21.98635	-2.22773
z	-13.24975	12.57258	-0.67717
μ [Debye]			6.58040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.99237336	Eh
Final Single Point Energy	-1966.01305379
CPCM Dielectric	-0.02131776	Eh
Nuclear Repulsion	2814.02798838	Eh
Dispersion correction	-0.020680428	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License