Cyhalothrin_CONF359_gas

Title:	Cyhalothrin_CONF359_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455787
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_CONF359_gas
Cl	1.759222	-3.615204	0.960367
F	3.356895	-5.142105	-1.059817
F	4.576935	-4.794625	0.665953
F	4.995905	-3.750609	-1.166665
O	-1.328584	-0.964634	-0.411019
O	-0.256377	0.110584	1.237607
O	-3.481897	4.020612	0.907497
N	-4.059581	-2.821498	-0.337494
C	1.994281	0.356080	-0.937340
C	2.315931	-0.739891	0.020080
C	0.959164	-0.720785	-0.647217
C	1.816578	1.760291	-0.413786
C	2.598423	0.307467	-2.321396
C	3.258434	-1.823700	-0.332681
C	-0.234316	-0.458437	0.179914
C	3.090089	-3.092313	0.017031
C	-2.577906	-0.750592	0.243257
C	4.015639	-4.202407	-0.385266
C	-3.196886	0.548252	-0.212737
C	-3.403290	-1.912253	-0.091354
C	-3.051513	1.673372	0.586936
C	-3.848239	0.634870	-1.437524
C	-3.555065	2.893378	0.151268
C	-4.355729	1.854471	-1.854268
C	-4.206350	2.987508	-1.070496
C	-2.361093	4.277609	1.647207
C	-2.543664	4.797443	2.919755
C	-1.082247	4.086555	1.139079
C	-1.437853	5.134953	3.685055
C	0.013831	4.418143	1.919617
C	-0.155792	4.944342	3.191993
H	2.299237	-0.470682	1.073632
H	0.801688	-1.434834	-1.447352
H	1.139777	2.326426	-1.056422
H	1.424436	1.791359	0.599785
H	2.779074	2.274939	-0.418371
H	3.596499	0.750449	-2.319741
H	2.686561	-0.708387	-2.708788
H	1.987607	0.873615	-3.025925
H	4.133321	-1.568845	-0.916797
H	-2.443288	-0.739565	1.329077
H	-2.540159	1.600927	1.538650
H	-3.972229	-0.243096	-2.058645
H	-4.869629	1.927051	-2.803447
H	-4.597770	3.943266	-1.393717
H	-3.547054	4.938904	3.299225
H	-0.939390	3.684091	0.144348
H	-1.582907	5.543117	4.676463
H	1.009585	4.268856	1.522699
H	0.704457	5.204388	3.793589

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	1.713040
F2	C18	1.331163
F3	C18	1.330728
F4	C18	1.332527
O5	C15	1.342706
O5	C17	1.426428
O6	C15	1.201244
O7	C23	1.359372
O7	C26	1.367267
N8	C20	1.148055
C9	C13	1.510947
C9	C12	1.509137
C9	C11	1.521603
C9	C10	1.490391
C10	H32	1.087531
C10	C14	1.478984
C10	C11	1.512107
C11	H33	1.083919
C11	C15	1.475590
C12	H36	1.091459
C12	H35	1.087229
C12	H34	1.091581
C13	H37	1.091967
C13	H39	1.090862
C13	H38	1.090780
C14	C16	1.326656
C14	H40	1.082391
C16	C18	1.500265
C17	H41	1.094189
C17	C20	1.463789
C17	C19	1.509325
C19	C22	1.389916
C19	C21	1.387986
C21	H42	1.082816
C21	C23	1.389887
C22	C24	1.385153
C22	H43	1.082584
C23	C25	1.387710
C24	C25	1.385780
C24	H44	1.081805
C25	H45	1.082199
C26	C28	1.389296
C26	C27	1.386700
C27	H46	1.082035
C27	C29	1.386512
C28	H47	1.082532
C28	C30	1.385849
C29	C31	1.386767
C29	H48	1.081910
C30	C31	1.387299
C30	H49	1.082292
C31	H50	1.081467

Total SCF energy

	Value	Units
Total Energy	-1928.16268296	Eh
Nuclear Repulsion	3176.89298208	Eh
Electronic Energy	-5105.05566504	Eh
One Electron Energy	-8960.45787289	Eh
Two Electron Energy	3855.40220785	Eh
Potential Energy	-3849.85777833	Eh
Kinetic Energy	1921.69509537	Eh
Virial Ratio	2.00336556
Dispersion correction	-0.027147419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.53350	16.49379	0.96029
y	50.00370	-47.97087	2.03282
z	-3.01561	2.60367	-0.41194
μ [Debye]			5.80968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16268296	Eh
Final Single Point Energy	-1928.18983038
Nuclear Repulsion	3176.89298208	Eh
Dispersion correction	-0.027147419	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License