Tefluthrin_cis_CONF82_gas

Title:	Tefluthrin_cis_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404275
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_CONF82_gas
Cl	-4.668837	0.845928	1.511015
F	-2.845023	2.536247	-1.466896
F	-3.476642	3.414815	0.393695
F	-4.929121	2.542922	-0.925540
F	2.887383	-2.149575	1.969152
F	3.112092	-0.105682	-2.257309
F	4.556188	1.864038	-1.229960
F	4.299518	-0.137763	3.009051
O	0.916866	-2.523448	-0.091327
O	0.023490	-0.828519	-1.242196
C	-2.597087	-2.408182	-0.311011
C	-2.499768	-1.153851	0.515998
C	-1.289328	-2.052967	0.362778
C	-2.750679	-2.304938	-1.808794
C	-3.356060	-3.567756	0.286564
C	-2.622574	0.168006	-0.111347
C	-0.082330	-1.696408	-0.417402
C	-3.528716	1.075180	0.234648
C	2.166114	-2.341127	-0.745733
C	-3.691174	2.400844	-0.446299
C	2.942553	-1.188792	-0.175752
C	3.271971	-1.155636	1.172485
C	3.382351	-0.133593	-0.956118
C	4.135241	0.896702	-0.416302
C	4.006045	-0.118588	1.708835
C	4.457627	0.936773	0.929605
C	5.264572	2.041091	1.539963
H	-2.953303	-1.222504	1.498172
H	-1.060036	-2.644032	1.241947
H	-3.799144	-2.135986	-2.058418
H	-2.172339	-1.503034	-2.259469
H	-2.444247	-3.238253	-2.283812
H	-3.245743	-3.616270	1.370252
H	-4.421021	-3.483111	0.065137
H	-3.002855	-4.514195	-0.126416
H	-1.950587	0.417368	-0.920564
H	2.030163	-2.218374	-1.819548
H	2.704418	-3.273868	-0.579705
H	6.237381	1.675163	1.869517
H	5.434025	2.850508	0.836385
H	4.760701	2.455448	2.412313

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	1.726715
F2	C20	1.332638
F3	C20	1.334073
F4	C20	1.335055
F5	C22	1.330602
F6	C23	1.329254
F7	C24	1.332282
F8	C25	1.333063
O9	C17	1.337428
O9	C19	1.422009
O10	C17	1.201963
C11	C14	1.509173
C11	C13	1.513408
C11	C15	1.509221
C11	C12	1.505577
C12	H28	1.084008
C12	C16	1.468315
C12	C13	1.515603
C13	H29	1.083915
C13	C17	1.480763
C14	H30	1.090933
C14	H31	1.086570
C14	H32	1.091155
C15	H35	1.091354
C15	H33	1.090368
C15	H34	1.091025
C16	C18	1.328070
C16	H36	1.081009
C18	C20	1.499155
C19	C21	1.501869
C19	H37	1.089325
C19	H38	1.089652
C21	C23	1.384138
C21	C22	1.388293
C22	C25	1.379132
C23	C24	1.385551
C24	C26	1.384559
C25	C26	1.387412
C26	C27	1.497737
C27	H39	1.090352
C27	H41	1.089299
C27	H40	1.085768

Total SCF energy

	Value	Units
Total Energy	-1965.97708165	Eh
Nuclear Repulsion	2772.94843879	Eh
Electronic Energy	-4738.92552044	Eh
One Electron Energy	-8226.11460768	Eh
Two Electron Energy	3487.18908724	Eh
Potential Energy	-3925.81252822	Eh
Kinetic Energy	1959.83544657	Eh
Virial Ratio	2.00313375
Dispersion correction	-0.019491468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.71020	1.43772	0.72752
y	-27.49306	26.01489	-1.47818
z	-2.77154	3.07358	0.30204
μ [Debye]			4.25743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97708165	Eh
Final Single Point Energy	-1965.99657312
Nuclear Repulsion	2772.94843879	Eh
Dispersion correction	-0.019491468	Eh

Report data

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