Tefluthrin_cis_CONF7_water

Title:	Tefluthrin_cis_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415204
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_CONF7_water
Cl	-1.452447	0.908549	1.686663
F	-2.269558	3.254181	-0.020976
F	-2.017741	2.248546	-1.908406
F	-0.335993	2.517951	-0.592810
F	1.236627	-0.821423	2.397040
F	3.082895	-1.226782	-1.904400
F	3.684544	1.357688	-1.889315
F	1.767144	1.789590	2.375891
O	0.412905	-2.792496	0.577640
O	-0.230497	-1.735379	-1.280817
C	-3.112136	-2.637763	-0.506170
C	-2.875112	-1.336959	0.177243
C	-1.857061	-2.467385	0.325876
C	-3.062074	-2.748144	-2.008865
C	-4.148181	-3.545053	0.116106
C	-2.528409	-0.100787	-0.549737
C	-0.510912	-2.286926	-0.242406
C	-1.947173	0.938802	0.034469
C	1.784699	-2.571024	0.253389
C	-1.644448	2.241020	-0.631126
C	2.134203	-1.109514	0.246392
C	1.827725	-0.294713	1.324032
C	2.760102	-0.504902	-0.828998
C	3.068088	0.841823	-0.822278
C	2.111015	1.056120	1.314588
C	2.750190	1.663469	0.245920
C	3.051825	3.129069	0.238406
H	-3.434644	-1.159489	1.090903
H	-1.864973	-2.961073	1.289818
H	-2.331756	-2.100077	-2.485059
H	-2.834653	-3.774086	-2.302404
H	-4.041737	-2.499540	-2.420845
H	-5.138620	-3.323009	-0.284308
H	-3.926778	-4.591143	-0.100373
H	-4.192119	-3.429278	1.199507
H	-2.792231	-0.020600	-1.597688
H	2.033459	-3.040742	-0.697494
H	2.341376	-3.091711	1.030664
H	3.265900	3.497172	1.239103
H	3.910736	3.357686	-0.387607
H	2.201697	3.693807	-0.146692

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	1.724939
F2	C20	1.337737
F3	C20	1.330732
F4	C20	1.337989
F5	C22	1.333479
F6	C23	1.334839
F7	C24	1.335928
F8	C25	1.335137
O9	C17	1.334734
O9	C19	1.426887
O10	C17	1.208774
C11	C14	1.507575
C11	C15	1.511222
C11	C13	1.515435
C11	C12	1.488397
C12	H28	1.085977
C12	C16	1.475406
C12	C13	1.528523
C13	C17	1.472286
C13	H29	1.083040
C14	H30	1.086331
C14	H31	1.091074
C14	H32	1.091454
C15	H34	1.090957
C15	H35	1.090455
C15	H33	1.091148
C16	H36	1.083620
C16	C18	1.326604
C18	C20	1.493463
C19	H38	1.088651
C19	C21	1.502735
C19	H37	1.089355
C21	C23	1.383390
C21	C22	1.385329
C22	C25	1.380251
C23	C24	1.381510
C24	C26	1.384633
C25	C26	1.385449
C26	C27	1.496337
C27	H39	1.087530
C27	H41	1.090847
C27	H40	1.087146

Solvation input


CPCM Dielectric	-0.02483867Eh
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	-1965.97647256	Eh
Nuclear Repulsion	3053.22188602	Eh
Electronic Energy	-5019.19835858	Eh
One Electron Energy	-8788.20979944	Eh
Two Electron Energy	3769.01144086	Eh
Potential Energy	-3925.80771157	Eh
Kinetic Energy	1959.83123901	Eh
Virial Ratio	2.00313559
Dispersion correction	-0.024324880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.65804	17.80706	-0.85097
y	-27.93203	26.42264	-1.50939
z	-5.11979	5.66365	0.54386
μ [Debye]			4.61614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97647256	Eh
Final Single Point Energy	-1966.00079744
CPCM Dielectric	-0.02483867	Eh
Nuclear Repulsion	3053.22188602	Eh
Dispersion correction	-0.024324880	Eh

Report data

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