Tefluthrin_cis_CONF22_gas

Title:	Tefluthrin_cis_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408436
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_gas
Cl	-3.171916	1.154841	0.794419
F	-0.326182	1.744374	-1.780797
F	-0.394214	2.365847	0.279045
F	-1.886129	3.064540	-1.099776
F	2.005447	-1.209979	-1.486451
F	1.619459	0.098002	3.011037
F	2.791058	2.409510	2.438082
F	3.167016	1.114923	-2.062517
O	-0.169822	-1.893777	0.485107
O	-0.802262	-3.724050	1.598993
C	-2.531936	-2.858114	-1.358584
C	-2.760301	-1.516969	-0.729861
C	-2.351581	-2.698505	0.134349
C	-1.336977	-3.093777	-2.250583
C	-3.755118	-3.629842	-1.794653
C	-1.883776	-0.365332	-1.002670
C	-1.043214	-2.845191	0.818268
C	-2.010140	0.825555	-0.433703
C	1.123178	-1.944604	1.083265
C	-1.149661	2.005408	-0.762694
C	1.788287	-0.637933	0.781498
C	2.193400	-0.324665	-0.506146
C	1.997223	0.324604	1.755019
C	2.606422	1.528962	1.455883
C	2.795312	0.881114	-0.804608
C	3.022974	1.839363	0.172013
C	3.658682	3.158025	-0.142718
H	-3.798584	-1.236800	-0.581004
H	-3.145803	-3.125142	0.736043
H	-0.438302	-2.563870	-1.944569
H	-1.092738	-4.156758	-2.273613
H	-1.567188	-2.789861	-3.273244
H	-4.041994	-3.353543	-2.810671
H	-3.562471	-4.703514	-1.781577
H	-4.611142	-3.439265	-1.146650
H	-1.105849	-0.478400	-1.746139
H	1.693411	-2.779402	0.669584
H	1.044119	-2.106351	2.157337
H	4.278819	3.100037	-1.033266
H	2.895168	3.916992	-0.318866
H	4.281771	3.503550	0.679004

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	1.722335
F2	C20	1.335212
F3	C20	1.336352
F4	C20	1.333330
F5	C22	1.334206
F6	C23	1.331028
F7	C24	1.331980
F8	C25	1.332353
O9	C19	1.425561
O9	C17	1.333791
O10	C17	1.199993
C11	C14	1.509678
C11	C15	1.510594
C11	C12	1.498704
C11	C13	1.512234
C12	C13	1.519848
C12	H28	1.085672
C12	C16	1.472749
C13	C17	1.483606
C13	H29	1.083902
C14	H30	1.087227
C14	H32	1.091420
C14	H31	1.090922
C15	H34	1.090897
C15	H33	1.091298
C15	H35	1.090415
C16	H36	1.081989
C16	C18	1.325859
C18	C20	1.496901
C19	C21	1.496938
C19	H38	1.089056
C19	H37	1.092330
C21	C23	1.384874
C21	C22	1.385742
C22	C25	1.380319
C23	C24	1.382420
C24	C26	1.384986
C25	C26	1.387033
C26	C27	1.497348
C27	H39	1.086742
C27	H40	1.090877
C27	H41	1.087591

Total SCF energy

	Value	Units
Total Energy	-1965.97352418	Eh
Nuclear Repulsion	3016.48011347	Eh
Electronic Energy	-4982.45363765	Eh
One Electron Energy	-8712.84072625	Eh
Two Electron Energy	3730.38708860	Eh
Potential Energy	-3925.82052701	Eh
Kinetic Energy	1959.84700283	Eh
Virial Ratio	2.00312602
Dispersion correction	-0.024085074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.82022	10.79084	-0.02939
y	-29.48512	29.18743	-0.29769
z	-12.17251	11.25679	-0.91572
μ [Debye]			2.44861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97352418	Eh
Final Single Point Energy	-1965.99760926
Nuclear Repulsion	3016.48011347	Eh
Dispersion correction	-0.024085074	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License