Tefluthrin_cis_CONF23_water

Title:	Tefluthrin_cis_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407142
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_CONF23_water
Cl	-3.280451	1.085144	1.323362
F	-0.576200	2.384309	0.868568
F	-2.046798	3.128693	-0.507445
F	-0.451644	1.870292	-1.218372
F	2.001023	-1.336698	-1.576436
F	1.585425	0.063483	2.891258
F	2.724666	2.376454	2.265539
F	3.146516	0.968206	-2.198672
O	-0.233640	-1.918918	0.592133
O	-0.681520	-3.996780	1.266573
C	-2.707746	-2.706159	-1.256523
C	-2.886548	-1.466151	-0.432227
C	-2.398310	-2.748290	0.224062
C	-1.595215	-2.798365	-2.271415
C	-3.963297	-3.424005	-1.685856
C	-2.031593	-0.286239	-0.627679
C	-1.031356	-2.963283	0.744520
C	-2.146690	0.853263	0.041063
C	1.130863	-2.036689	1.009893
C	-1.301320	2.058345	-0.209527
C	1.779350	-0.729356	0.682308
C	2.181581	-0.435786	-0.609287
C	1.969553	0.261816	1.630152
C	2.561512	1.465066	1.304116
C	2.774225	0.768862	-0.932279
C	2.987947	1.753451	0.018125
C	3.624690	3.068166	-0.301710
H	-3.909061	-1.230723	-0.156164
H	-3.136819	-3.263645	0.827476
H	-1.378525	-3.845089	-2.489513
H	-1.904016	-2.325323	-3.204926
H	-0.660078	-2.333758	-1.964758
H	-4.750299	-3.348165	-0.935241
H	-4.345023	-2.999151	-2.615635
H	-3.764855	-4.482829	-1.859496
H	-1.273495	-0.327348	-1.399785
H	1.620248	-2.857538	0.485062
H	1.184036	-2.247481	2.077069
H	4.411103	3.305257	0.413052
H	4.067423	3.072244	-1.293385
H	2.889700	3.872416	-0.262822

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	1.727273
F2	C20	1.339530
F3	C20	1.337960
F4	C20	1.332322
F5	C22	1.334024
F6	C23	1.333146
F7	C24	1.334759
F8	C25	1.334949
O9	C19	1.431874
O9	C17	1.322978
O10	C17	1.209562
C11	C12	1.499685
C11	C14	1.508719
C11	C15	1.508654
C11	C13	1.513161
C12	H28	1.084975
C12	C16	1.470150
C12	C13	1.520846
C13	C17	1.478398
C13	H29	1.084018
C14	H32	1.088292
C14	H30	1.090941
C14	H31	1.091132
C15	H33	1.090205
C15	H35	1.091164
C15	H34	1.091194
C16	H36	1.082844
C16	C18	1.326246
C18	C20	1.493207
C19	C21	1.495649
C19	H38	1.089094
C19	H37	1.090293
C21	C23	1.384560
C21	C22	1.384265
C22	C25	1.380843
C23	C24	1.380045
C24	C26	1.385202
C25	C26	1.385049
C26	C27	1.495397
C27	H40	1.086024
C27	H41	1.090202
C27	H39	1.088826

Solvation input


CPCM Dielectric	-0.02616111Eh
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	-1965.97723462	Eh
Nuclear Repulsion	3012.37138688	Eh
Electronic Energy	-4978.34862149	Eh
One Electron Energy	-8704.43522353	Eh
Two Electron Energy	3726.08660203	Eh
Potential Energy	-3925.80693194	Eh
Kinetic Energy	1959.82969733	Eh
Virial Ratio	2.00313677
Dispersion correction	-0.024002561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.37218	11.31195	-0.06023
y	-28.03537	27.82997	-0.20541
z	-14.38417	13.04099	-1.34318
μ [Debye]			3.45717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97723462	Eh
Final Single Point Energy	-1966.00123718
CPCM Dielectric	-0.02616111	Eh
Nuclear Repulsion	3012.37138688	Eh
Dispersion correction	-0.024002561	Eh

Report data

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