Cyhalothrin_gamma_CONF18_gas

Title:	Cyhalothrin_gamma_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456138
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_gamma_CONF18_gas
Cl	-1.528668	0.243608	0.954214
F	-1.137751	-0.740358	-1.951257
F	-2.524965	0.689529	-2.770982
F	-3.182518	-0.747018	-1.303753
O	2.153589	2.078749	0.922656
O	1.164108	2.183419	-1.075762
O	0.762508	-2.745027	1.793480
N	4.554185	2.317079	-1.491697
C	-0.520328	4.480342	0.151937
C	-1.274544	3.217340	0.378300
C	0.186947	3.304644	0.802119
C	-0.170488	4.932696	-1.244263
C	-0.818204	5.630536	1.086537
C	-1.668030	2.314323	-0.722211
C	1.180109	2.483729	0.083892
C	-1.820655	1.008348	-0.559682
C	3.126598	1.192425	0.387689
C	-2.171817	0.050355	-1.656600
C	2.553501	-0.158214	0.016482
C	3.890237	1.826094	-0.693750
C	1.883927	-0.857066	1.011881
C	2.685114	-0.707750	-1.249432
C	1.355356	-2.111826	0.747420
C	2.166743	-1.969072	-1.498250
C	1.507865	-2.682120	-0.510951
C	-0.276233	-3.614920	1.624985
C	-0.347669	-4.669015	2.525639
C	-1.263102	-3.445097	0.662024
C	-1.411918	-5.553866	2.463178
C	-2.316302	-4.345278	0.605318
C	-2.399263	-5.400545	1.500898
H	-1.960620	3.203414	1.220823
H	0.363857	3.388657	1.867455
H	0.064865	4.122288	-1.927583
H	-1.005186	5.498621	-1.661941
H	0.693847	5.597285	-1.218615
H	-1.649705	6.226619	0.707530
H	-1.085780	5.290155	2.087626
H	0.047987	6.286929	1.179123
H	-1.839892	2.734470	-1.704813
H	3.829392	1.058021	1.214609
H	1.763658	-0.438122	2.003546
H	3.181646	-0.162064	-2.039906
H	2.274754	-2.405272	-2.482013
H	1.118672	-3.668947	-0.722806
H	0.426115	-4.783581	3.273234
H	-1.221998	-2.620675	-0.034695
H	-1.465082	-6.370610	3.170734
H	-3.083699	-4.206969	-0.144751
H	-3.227533	-6.094097	1.452053

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	C16	1.721036
F2	C18	1.334669
F3	C18	1.332330
F4	C18	1.334849
O5	C15	1.347293
O5	C17	1.420742
O6	C15	1.198015
O7	C23	1.358916
O7	C26	1.365316
N8	C20	1.148309
C9	C12	1.508770
C9	C10	1.488374
C9	C13	1.511672
C9	C11	1.518302
C10	H32	1.086618
C10	C14	1.476955
C10	C11	1.524205
C11	C15	1.475169
C11	H33	1.083188
C12	H36	1.090601
C12	H34	1.085854
C12	H35	1.091534
C13	H38	1.090704
C13	H37	1.091034
C13	H39	1.090739
C14	C16	1.324870
C14	H40	1.082389
C16	C18	1.498097
C17	H41	1.093518
C17	C20	1.467716
C17	C19	1.513427
C19	C21	1.388360
C19	C22	1.386308
C21	C23	1.386993
C21	H42	1.083226
C22	H43	1.081280
C22	C24	1.386201
C23	C25	1.389961
C24	H44	1.081539
C24	C25	1.384672
C25	H45	1.081749
C26	C27	1.388307
C26	C28	1.389260
C27	C29	1.385456
C27	H46	1.082019
C28	H47	1.080175
C28	C30	1.386640
C29	C31	1.387206
C29	H48	1.081912
C30	H49	1.081957
C30	C31	1.386555
C31	H50	1.081403

Total SCF energy

	Value	Units
Total Energy	-1928.15785822	Eh
Nuclear Repulsion	3420.23934618	Eh
Electronic Energy	-5348.39720441	Eh
One Electron Energy	-9448.24775761	Eh
Two Electron Energy	4099.85055320	Eh
Potential Energy	-3849.85375835	Eh
Kinetic Energy	1921.69590012	Eh
Virial Ratio	2.00336263
Dispersion correction	-0.030829645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.15124	-7.17777	-1.02653
y	12.25933	-11.80213	0.45720
z	10.11096	-8.92996	1.18100
μ [Debye]			4.14364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15785822	Eh
Final Single Point Energy	-1928.18868787
Nuclear Repulsion	3420.23934618	Eh
Dispersion correction	-0.030829645	Eh

Report data

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