Tefluthrin_cis_CONF3_octanol

Title:	Tefluthrin_cis_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415224
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_CONF3_octanol
Cl	-1.535544	0.976478	1.636673
F	-2.236535	3.247950	-0.263343
F	-1.838617	2.127887	-2.058205
F	-0.269259	2.471471	-0.625924
F	1.198943	-0.743796	2.459351
F	3.105138	-1.271827	-1.805145
F	3.727829	1.298896	-1.848576
F	1.755171	1.858107	2.377801
O	0.394720	-2.771810	0.659803
O	-0.195771	-1.791034	-1.255795
C	-3.098399	-2.649324	-0.545868
C	-2.873456	-1.340276	0.128890
C	-1.868355	-2.476910	0.321414
C	-3.004324	-2.774592	-2.045844
C	-4.161113	-3.542648	0.051334
C	-2.488329	-0.125061	-0.613059
C	-0.503947	-2.307426	-0.209634
C	-1.934113	0.935190	-0.041270
C	1.773261	-2.557690	0.364543
C	-1.571913	2.197211	-0.755450
C	2.126743	-1.097581	0.328182
C	1.810290	-0.253055	1.380759
C	2.770799	-0.522829	-0.752530
C	3.092399	0.821164	-0.775190
C	2.108321	1.093836	1.341794
C	2.770990	1.670370	0.269755
C	3.090748	3.132007	0.247010
H	-3.460446	-1.144373	1.021422
H	-1.907920	-2.957906	1.291336
H	-3.971835	-2.531738	-2.489313
H	-2.260342	-2.131636	-2.507153
H	-2.766047	-3.802421	-2.324184
H	-4.225395	-3.435813	1.134941
H	-5.141004	-3.302501	-0.365269
H	-3.953828	-4.591431	-0.168146
H	-2.693591	-0.079730	-1.675424
H	2.045631	-3.050961	-0.568075
H	2.311074	-3.059828	1.167573
H	3.381266	3.490510	1.232718
H	3.905755	3.355452	-0.436904
H	2.223095	3.711920	-0.071262

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	1.725125
F2	C20	1.337140
F3	C20	1.331581
F4	C20	1.337499
F5	C22	1.333391
F6	C23	1.334458
F7	C24	1.335723
F8	C25	1.334967
O9	C17	1.333857
O9	C19	1.425974
O10	C17	1.206684
C11	C14	1.508135
C11	C15	1.511304
C11	C13	1.514897
C11	C12	1.489800
C12	H28	1.086070
C12	C16	1.474977
C12	C13	1.529454
C13	C17	1.473888
C13	H29	1.083361
C14	H31	1.086143
C14	H32	1.091184
C14	H30	1.091659
C15	H35	1.091368
C15	H33	1.090757
C15	H34	1.091520
C16	H36	1.082962
C16	C18	1.325983
C18	C20	1.494637
C19	H38	1.089148
C19	C21	1.502727
C19	H37	1.089623
C21	C23	1.383144
C21	C22	1.386104
C22	C25	1.380020
C23	C24	1.382121
C24	C26	1.384328
C25	C26	1.385925
C26	C27	1.496377
C27	H39	1.088368
C27	H41	1.091063
C27	H40	1.087153

Solvation input


CPCM Dielectric	-0.02077939Eh
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	-1965.98917072	Eh
Nuclear Repulsion	3051.92659233	Eh
Electronic Energy	-5017.91576305	Eh
One Electron Energy	-8785.44775273	Eh
Two Electron Energy	3767.53198968	Eh
Potential Energy	-3925.81525723	Eh
Kinetic Energy	1959.82608651	Eh
Virial Ratio	2.00314471
Dispersion correction	-0.024306546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.62381	17.81303	-0.81078
y	-27.96599	26.52325	-1.44274
z	-4.96469	5.48080	0.51611
μ [Debye]			4.40635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.98917072	Eh
Final Single Point Energy	-1966.01347726
CPCM Dielectric	-0.02077939	Eh
Nuclear Repulsion	3051.92659233	Eh
Dispersion correction	-0.024306546	Eh

Report data

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