Tefluthrin_cis_CONF10_water

Title:	Tefluthrin_cis_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407148
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_CONF10_water
Cl	-1.547302	1.071471	1.328237
F	-0.093908	2.313955	-1.010964
F	-1.997360	3.255209	-0.705477
F	-1.678832	2.014930	-2.435885
F	3.127283	-1.351079	-1.396897
F	0.984143	-0.637084	2.725116
F	1.534739	1.952036	2.561085
F	3.740909	1.222436	-1.522909
O	0.246248	-2.713862	0.897453
O	-0.118861	-1.861860	-1.134467
C	-3.103196	-2.632134	-0.667717
C	-2.922644	-1.274156	-0.087353
C	-1.962733	-2.397909	0.304386
C	-2.860906	-2.886341	-2.134070
C	-4.234267	-3.462897	-0.108277
C	-2.450130	-0.129494	-0.888920
C	-0.548284	-2.293974	-0.090458
C	-1.872459	0.940690	-0.360978
C	1.654597	-2.538071	0.739592
C	-1.413406	2.132604	-1.136579
C	2.029867	-1.085386	0.667249
C	2.735125	-0.556720	-0.399646
C	1.657804	-0.196601	1.661876
C	1.957122	1.148699	1.581887
C	3.053694	0.785361	-0.463960
C	2.676817	1.679410	0.524564
C	3.004134	3.136775	0.441330
H	-3.590482	-0.996116	0.722784
H	-2.113914	-2.794262	1.300814
H	-2.595178	-3.931692	-2.296394
H	-3.781117	-2.692262	-2.687711
H	-2.079046	-2.275556	-2.575891
H	-4.405716	-3.259809	0.949297
H	-5.161338	-3.252220	-0.643814
H	-4.021030	-4.527457	-0.215202
H	-2.607717	-0.148472	-1.960540
H	2.014126	-3.083126	-0.132311
H	2.094265	-3.004419	1.619451
H	3.056813	3.590344	1.428062
H	3.961037	3.302751	-0.048421
H	2.242780	3.670923	-0.128509

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	1.725189
F2	C20	1.337813
F3	C20	1.336822
F4	C20	1.331351
F5	C22	1.333905
F6	C23	1.333538
F7	C24	1.335135
F8	C25	1.335916
O9	C17	1.335498
O9	C19	1.428030
O10	C17	1.208752
C11	C14	1.507819
C11	C15	1.510782
C11	C13	1.516740
C11	C12	1.487792
C12	H28	1.086110
C12	C16	1.475137
C12	C13	1.528957
C13	C17	1.472199
C13	H29	1.082968
C14	H32	1.086080
C14	H30	1.090742
C14	H31	1.091317
C15	H35	1.090959
C15	H33	1.090460
C15	H34	1.091167
C16	H36	1.083311
C16	C18	1.325790
C18	C20	1.494304
C19	H38	1.088550
C19	C21	1.502117
C19	H37	1.089294
C21	C22	1.383886
C21	C23	1.384793
C22	C25	1.380871
C23	C24	1.380515
C24	C26	1.384755
C25	C26	1.385114
C26	C27	1.495987
C27	H39	1.087263
C27	H41	1.090729
C27	H40	1.087689

Solvation input


CPCM Dielectric	-0.02510654Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1965.97689344	Eh
Nuclear Repulsion	3062.35420853	Eh
Electronic Energy	-5028.33110197	Eh
One Electron Energy	-8806.51351099	Eh
Two Electron Energy	3778.18240902	Eh
Potential Energy	-3925.81105449	Eh
Kinetic Energy	1959.83416105	Eh
Virial Ratio	2.00313431
Dispersion correction	-0.024594506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.13278	18.11463	-1.01814
y	-27.78506	26.40161	-1.38345
z	-4.50691	5.09975	0.59285
μ [Debye]			4.61881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97689344	Eh
Final Single Point Energy	-1966.00148795
CPCM Dielectric	-0.02510654	Eh
Nuclear Repulsion	3062.35420853	Eh
Dispersion correction	-0.024594506	Eh

Report data

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