Tefluthrin_cis_CONF11_octanol

Title:	Tefluthrin_cis_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444379
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_CONF11_octanol
Cl	-1.593396	1.125798	1.291300
F	-2.025245	3.257696	-0.794220
F	-1.684563	1.983445	-2.495389
F	-0.113187	2.322897	-1.064698
F	3.099935	-1.320253	-1.398789
F	1.005244	-0.660161	2.756896
F	1.548605	1.934025	2.617237
F	3.697530	1.260022	-1.506337
O	0.251375	-2.710432	0.905941
O	-0.117550	-1.872842	-1.130533
C	-3.098577	-2.641186	-0.645159
C	-2.914889	-1.271354	-0.091100
C	-1.957229	-2.389380	0.319811
C	-2.856377	-2.924050	-2.106363
C	-4.231334	-3.457775	-0.067808
C	-2.440783	-0.140934	-0.912088
C	-0.542542	-2.292703	-0.082165
C	-1.888605	0.950666	-0.400012
C	1.657915	-2.534813	0.746070
C	-1.430389	2.130109	-1.196519
C	2.030124	-1.080726	0.682944
C	2.717953	-0.538190	-0.388538
C	1.664640	-0.204265	1.691123
C	1.958538	1.143031	1.622874
C	3.028869	0.806307	-0.442658
C	2.661210	1.687720	0.560965
C	2.980111	3.147657	0.486758
H	-3.582999	-0.977082	0.713164
H	-2.104495	-2.767045	1.324337
H	-2.053583	-2.342594	-2.550728
H	-2.616638	-3.978596	-2.251809
H	-3.766919	-2.714956	-2.671258
H	-5.158160	-3.266472	-0.611738
H	-4.015969	-4.525162	-0.140996
H	-4.409082	-3.225419	0.983096
H	-2.576780	-0.188467	-1.985766
H	2.017625	-3.073386	-0.130168
H	2.099875	-3.007032	1.622331
H	3.940121	3.322911	0.005472
H	2.219908	3.679740	-0.087135
H	3.022038	3.598669	1.475432

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	1.725791
F2	C20	1.336844
F3	C20	1.331607
F4	C20	1.337746
F5	C22	1.333469
F6	C23	1.333610
F7	C24	1.335093
F8	C25	1.335806
O9	C17	1.334599
O9	C19	1.426449
O10	C17	1.206639
C11	C14	1.507909
C11	C15	1.511056
C11	C13	1.515668
C11	C12	1.489014
C12	H28	1.086189
C12	C16	1.475346
C12	C13	1.528379
C13	C17	1.473862
C13	H29	1.083232
C14	H30	1.086292
C14	H31	1.091190
C14	H32	1.091748
C15	H34	1.091354
C15	H35	1.090863
C15	H33	1.091542
C16	H36	1.083300
C16	C18	1.326165
C18	C20	1.495149
C19	H38	1.089106
C19	C21	1.502296
C19	H37	1.089608
C21	C22	1.384026
C21	C23	1.384986
C22	C25	1.381039
C23	C24	1.380667
C24	C26	1.384949
C25	C26	1.385396
C26	C27	1.496202
C27	H41	1.087495
C27	H40	1.091043
C27	H39	1.088104

Solvation input


CPCM Dielectric	-0.02086525Eh
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	-1965.98959576	Eh
Nuclear Repulsion	3056.22573061	Eh
Electronic Energy	-5022.21532637	Eh
One Electron Energy	-8794.05211576	Eh
Two Electron Energy	3771.83678939	Eh
Potential Energy	-3925.81232917	Eh
Kinetic Energy	1959.82273341	Eh
Virial Ratio	2.00314664
Dispersion correction	-0.024465988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.93678	17.99866	-0.93812
y	-27.95146	26.59818	-1.35328
z	-4.02120	4.58156	0.56036
μ [Debye]			4.42116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.98959576	Eh
Final Single Point Energy	-1966.01406175
CPCM Dielectric	-0.02086525	Eh
Nuclear Repulsion	3056.22573061	Eh
Dispersion correction	-0.024465988	Eh

Report data

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