Tefluthrin_cis_CONF10_gas

Title:	Tefluthrin_cis_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444408
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_CONF10_gas
Cl	-1.655600	1.147305	1.360261
F	-0.103670	2.395196	-0.918972
F	-2.064800	3.258259	-0.769518
F	-1.578802	1.978250	-2.430774
F	3.212821	-1.387523	-1.347445
F	0.926406	-0.644677	2.689737
F	1.456640	1.965231	2.498323
F	3.795872	1.193899	-1.497284
O	0.263533	-2.746410	0.894653
O	-0.106519	-1.920942	-1.149351
C	-3.089625	-2.625948	-0.663689
C	-2.873529	-1.270385	-0.080375
C	-1.945480	-2.420915	0.303732
C	-2.850196	-2.883453	-2.131278
C	-4.251935	-3.419198	-0.110799
C	-2.372174	-0.134483	-0.876392
C	-0.526103	-2.333027	-0.101716
C	-1.864901	0.966254	-0.338787
C	1.663764	-2.553361	0.736425
C	-1.401372	2.155279	-1.122876
C	2.029565	-1.097281	0.663005
C	2.765646	-0.580338	-0.388384
C	1.614701	-0.203232	1.639347
C	1.899368	1.143539	1.547056
C	3.070432	0.767177	-0.463422
C	2.637271	1.665909	0.496264
C	2.938137	3.131320	0.432313
H	-3.537828	-0.975843	0.726611
H	-2.093516	-2.814031	1.302241
H	-2.665134	-3.945226	-2.299273
H	-3.742233	-2.613906	-2.699832
H	-2.004944	-2.340431	-2.543256
H	-4.421692	-3.217056	0.947461
H	-5.171197	-3.175069	-0.645533
H	-4.077006	-4.490473	-0.219625
H	-2.440978	-0.186663	-1.954862
H	2.030442	-3.083115	-0.142503
H	2.106209	-3.017704	1.617063
H	3.547274	3.441438	1.281369
H	3.474357	3.390783	-0.475526
H	2.019658	3.716214	0.457308

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	1.721438
F2	C20	1.335353
F3	C20	1.334752
F4	C20	1.331697
F5	C22	1.330906
F6	C23	1.331143
F7	C24	1.332702
F8	C25	1.333126
O9	C17	1.336848
O9	C19	1.422305
O10	C17	1.201417
C11	C14	1.509123
C11	C15	1.511918
C11	C13	1.512286
C11	C12	1.491477
C12	H28	1.085944
C12	C16	1.474881
C12	C13	1.527263
C13	C17	1.478764
C13	H29	1.083271
C14	H32	1.085841
C14	H30	1.090794
C14	H31	1.091622
C15	H35	1.090905
C15	H33	1.090685
C15	H34	1.091138
C16	H36	1.081922
C16	C18	1.325883
C18	C20	1.497810
C19	H38	1.089447
C19	H37	1.089774
C19	C21	1.503120
C21	C22	1.383642
C21	C23	1.387328
C22	C25	1.383590
C23	C24	1.379618
C24	C26	1.386194
C25	C26	1.384321
C26	C27	1.497344
C27	H41	1.089188
C27	H40	1.085829
C27	H39	1.090008

Total SCF energy

	Value	Units
Total Energy	-1965.97405629	Eh
Nuclear Repulsion	3059.97761215	Eh
Electronic Energy	-5025.95166843	Eh
One Electron Energy	-8800.80368202	Eh
Two Electron Energy	3774.85201358	Eh
Potential Energy	-3925.83594803	Eh
Kinetic Energy	1959.86189174	Eh
Virial Ratio	2.00311867
Dispersion correction	-0.024530137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.97353	18.30791	-0.66562
y	-27.79699	26.79086	-1.00613
z	-4.54766	4.91284	0.36518
μ [Debye]			3.20377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97405629	Eh
Final Single Point Energy	-1965.99858642
Nuclear Repulsion	3059.97761215	Eh
Dispersion correction	-0.024530137	Eh

Report data

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