Tefluthrin_cis_CONF48_gas

Title:	Tefluthrin_cis_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408432
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_CONF48_gas
Cl	-4.507421	1.858204	0.121600
F	-5.223598	1.941807	-2.796729
F	-3.363991	1.120512	-3.511673
F	-3.380691	2.982110	-2.430243
F	2.225327	1.597974	-0.465802
F	3.618471	-2.628593	1.035021
F	5.446574	-1.482249	2.590759
F	4.063045	2.748939	1.096221
O	0.642523	-1.295662	0.165430
O	-0.562316	-1.670118	-1.675957
C	-2.897490	-2.353116	0.240728
C	-2.940891	-0.852787	0.173108
C	-1.627528	-1.577259	0.477214
C	-3.109157	-3.197521	-0.992120
C	-3.505739	-2.972265	1.478666
C	-3.126695	-0.122993	-1.082947
C	-0.500541	-1.533374	-0.482378
C	-3.772919	1.031005	-1.202357
C	1.824986	-1.190138	-0.628927
C	-3.934475	1.770145	-2.496680
C	2.873000	-0.552545	0.228306
C	3.012082	0.826530	0.280474
C	3.713321	-1.300999	1.035226
C	4.665846	-0.703043	1.842002
C	3.963307	1.420660	1.085539
C	4.814926	0.673706	1.886610
C	5.834980	1.350002	2.750458
H	-3.363110	-0.362823	1.042163
H	-1.311658	-1.497149	1.510629
H	-2.658022	-4.180931	-0.852163
H	-4.178794	-3.345000	-1.147692
H	-2.691183	-2.777896	-1.900759
H	-3.062925	-3.949434	1.678022
H	-3.357204	-2.354220	2.364876
H	-4.579888	-3.111650	1.348660
H	-2.699320	-0.541234	-1.983786
H	1.637183	-0.592284	-1.520507
H	2.137419	-2.180358	-0.963299
H	5.353447	1.946137	3.525841
H	6.485859	0.631574	3.239672
H	6.459336	2.022677	2.163590

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	1.725287
F2	C20	1.334667
F3	C20	1.333299
F4	C20	1.334148
F5	C22	1.330803
F6	C23	1.330978
F7	C24	1.333167
F8	C25	1.332061
O9	C17	1.335199
O9	C19	1.428411
O10	C17	1.202974
C11	C12	1.502479
C11	C13	1.506879
C11	C14	1.509217
C11	C15	1.511887
C12	H28	1.083324
C12	C16	1.464512
C12	C13	1.530445
C13	H29	1.083576
C13	C17	1.480825
C14	H31	1.090906
C14	H32	1.084625
C14	H30	1.090966
C15	H34	1.090601
C15	H35	1.090929
C15	H33	1.091186
C16	H36	1.081243
C16	C18	1.327997
C18	C20	1.499233
C19	C21	1.496565
C19	H37	1.089777
C19	H38	1.090850
C21	C22	1.387052
C21	C23	1.384718
C22	C25	1.380561
C23	C24	1.384104
C24	C26	1.385515
C25	C26	1.387411
C26	C27	1.498039
C27	H41	1.089370
C27	H39	1.090170
C27	H40	1.085870

Total SCF energy

	Value	Units
Total Energy	-1965.97864191	Eh
Nuclear Repulsion	2722.29645682	Eh
Electronic Energy	-4688.27509874	Eh
One Electron Energy	-8124.52174696	Eh
Two Electron Energy	3436.24664823	Eh
Potential Energy	-3925.81002379	Eh
Kinetic Energy	1959.83138188	Eh
Virial Ratio	2.00313663
Dispersion correction	-0.018501528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.08770	2.86876	0.78105
y	-27.46876	26.59168	-0.87708
z	12.47298	-11.20521	1.26777
μ [Debye]			4.39265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97864191	Eh
Final Single Point Energy	-1965.99714344
Nuclear Repulsion	2722.29645682	Eh
Dispersion correction	-0.018501528	Eh

Report data

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