Tefluthrin_cis_CONF22_octanol

Title:	Tefluthrin_cis_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415225
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_CONF22_octanol
Cl	-3.085565	1.143802	0.808031
F	-0.316490	1.700954	-1.856962
F	-0.347004	2.331831	0.201288
F	-1.852029	3.036927	-1.156638
F	1.967000	-1.127043	-1.488193
F	1.616390	0.121669	3.031617
F	2.814567	2.417834	2.489085
F	3.153854	1.182256	-2.034484
O	-0.202701	-1.839210	0.535811
O	-0.718509	-3.817971	1.424466
C	-2.567943	-2.883708	-1.354474
C	-2.778141	-1.532235	-0.739555
C	-2.352975	-2.701225	0.131368
C	-1.385250	-3.134566	-2.257445
C	-3.801092	-3.656049	-1.754057
C	-1.900487	-0.391756	-1.052133
C	-1.022051	-2.856875	0.760817
C	-1.984256	0.799795	-0.476225
C	1.117507	-1.909098	1.082167
C	-1.121945	1.967008	-0.828301
C	1.772398	-0.595083	0.792745
C	2.171960	-0.263429	-0.491688
C	1.995527	0.354858	1.774713
C	2.620117	1.553549	1.490280
C	2.789571	0.937264	-0.773843
C	3.043296	1.877846	0.212476
C	3.710959	3.183002	-0.084191
H	-3.812390	-1.249510	-0.569557
H	-3.133754	-3.114916	0.760021
H	-0.475814	-2.613662	-1.963574
H	-1.151844	-4.200322	-2.279335
H	-1.619299	-2.829703	-3.279080
H	-4.110234	-3.389184	-2.766590
H	-3.610326	-4.730536	-1.736648
H	-4.640420	-3.456378	-1.086996
H	-1.159576	-0.516344	-1.832259
H	1.673590	-2.728695	0.622996
H	1.077871	-2.099031	2.153862
H	4.329061	3.122983	-0.976827
H	2.969987	3.967605	-0.245727
H	4.350715	3.497375	0.737870

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	1.726423
F2	C20	1.333299
F3	C20	1.339284
F4	C20	1.336246
F5	C22	1.334489
F6	C23	1.333390
F7	C24	1.335070
F8	C25	1.334893
O9	C19	1.430503
O9	C17	1.325747
O10	C17	1.206761
C11	C14	1.508989
C11	C15	1.508918
C11	C12	1.499596
C11	C13	1.512362
C12	C13	1.518490
C12	H28	1.085589
C12	C16	1.472642
C13	C17	1.480470
C13	H29	1.084417
C14	H30	1.088474
C14	H32	1.091539
C14	H31	1.091235
C15	H34	1.091429
C15	H33	1.091792
C15	H35	1.090555
C16	H36	1.083083
C16	C18	1.326077
C18	C20	1.493293
C19	C21	1.496423
C19	H38	1.089117
C19	H37	1.091698
C21	C23	1.384354
C21	C22	1.385429
C22	C25	1.379391
C23	C24	1.381258
C24	C26	1.384569
C25	C26	1.386325
C26	C27	1.495733
C27	H39	1.087406
C27	H40	1.091208
C27	H41	1.088073

Solvation input


CPCM Dielectric	-0.02167532Eh
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	-1965.98959265	Eh
Nuclear Repulsion	3018.63843617	Eh
Electronic Energy	-4984.62802882	Eh
One Electron Energy	-8717.18150543	Eh
Two Electron Energy	3732.55347661	Eh
Potential Energy	-3925.80506662	Eh
Kinetic Energy	1959.81547396	Eh
Virial Ratio	2.00315036
Dispersion correction	-0.024196125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.17724	11.12947	-0.04777
y	-29.68202	29.32676	-0.35526
z	-11.85399	10.63704	-1.21695
μ [Debye]			3.22464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.98959265	Eh
Final Single Point Energy	-1966.01378878
CPCM Dielectric	-0.02167532	Eh
Nuclear Repulsion	3018.63843617	Eh
Dispersion correction	-0.024196125	Eh

Report data

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