Cyhalothrin_gamma_CONF336_gas

Title:	Cyhalothrin_gamma_CONF336_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456233
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_CONF336_gas
Cl	-4.187956	4.440959	-1.932411
F	-3.321939	4.053522	-4.806748
F	-1.210509	4.217030	-4.409625
F	-2.522552	5.868091	-3.978410
O	0.556261	0.163662	0.164495
O	0.819457	1.783408	-1.350323
O	0.969317	-4.125444	2.780468
N	1.191313	-1.811217	-2.502198
C	-1.137130	3.292240	0.626283
C	-1.972678	2.804910	-0.521574
C	-1.031532	1.845053	0.184734
C	-0.016592	4.269781	0.372965
C	-1.847343	3.524952	1.937752
C	-1.749981	3.298811	-1.888409
C	0.191188	1.307224	-0.444195
C	-2.642453	4.010036	-2.566100
C	1.728947	-0.478471	-0.315474
C	-2.419683	4.537561	-3.951660
C	2.232491	-1.419177	0.749130
C	1.419562	-1.211320	-1.549669
C	1.384395	-2.373087	1.293602
C	3.555506	-1.341594	1.158152
C	1.862976	-3.246601	2.258958
C	4.024997	-2.224083	2.119419
C	3.189098	-3.175768	2.676961
C	1.420979	-5.304566	3.312094
C	1.145881	-5.575635	4.642308
C	2.096790	-6.225629	2.523038
C	1.546764	-6.787600	5.186508
C	2.498055	-7.429140	3.080114
C	2.226333	-7.714343	4.411217
H	-3.014910	2.626286	-0.281510
H	-1.521981	1.133087	0.837956
H	0.714025	4.225831	1.182196
H	0.512871	4.105061	-0.561209
H	-0.420499	5.282965	0.347894
H	-1.156368	3.424047	2.776245
H	-2.267165	4.531475	1.968796
H	-2.664941	2.820600	2.093056
H	-0.804679	3.089585	-2.369946
H	2.501761	0.257849	-0.555216
H	0.352583	-2.452694	0.974789
H	4.218661	-0.600503	0.730444
H	5.054768	-2.167214	2.445377
H	3.566906	-3.852747	3.431562
H	0.615843	-4.845280	5.239409
H	2.299197	-6.006246	1.482321
H	1.329419	-7.002948	6.224204
H	3.020444	-8.150884	2.466467
H	2.538802	-8.657049	4.839267

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	1.725061
F2	C18	1.333992
F3	C18	1.332131
F4	C18	1.334769
O5	C15	1.345926
O5	C17	1.420527
O6	C15	1.201058
O7	C23	1.357558
O7	C26	1.370020
N8	C20	1.148602
C9	C11	1.516729
C9	C10	1.501069
C9	C13	1.509473
C9	C12	1.508430
C10	C11	1.518536
C10	C14	1.470296
C10	H32	1.084336
C11	H33	1.083575
C11	C15	1.476434
C12	H35	1.086345
C12	H36	1.091014
C12	H34	1.091141
C13	H37	1.091191
C13	H38	1.091010
C13	H39	1.090274
C14	H40	1.081318
C14	C16	1.327257
C16	C18	1.499228
C17	C19	1.507271
C17	H41	1.094022
C17	C20	1.468341
C19	C22	1.386970
C19	C21	1.387682
C21	C23	1.387076
C21	H42	1.082873
C22	C24	1.386810
C22	H43	1.082555
C23	C25	1.392244
C24	H44	1.081624
C24	C25	1.383938
C25	H45	1.081879
C26	C28	1.388412
C26	C27	1.385145
C27	C29	1.387703
C27	H46	1.082076
C28	H47	1.082677
C28	C30	1.385563
C29	C31	1.386269
C29	H48	1.081863
C30	H49	1.081835
C30	C31	1.388167
C31	H50	1.081461

Total SCF energy

	Value	Units
Total Energy	-1928.16342314	Eh
Nuclear Repulsion	2997.68063203	Eh
Electronic Energy	-4925.84405517	Eh
One Electron Energy	-8602.40157377	Eh
Two Electron Energy	3676.55751860	Eh
Potential Energy	-3849.83387862	Eh
Kinetic Energy	1921.67045548	Eh
Virial Ratio	2.00337881
Dispersion correction	-0.023636462	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.17356	-25.23883	0.93473
y	-31.98561	31.47233	-0.51328
z	45.77954	-42.77344	3.00610
μ [Debye]			8.10743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16342314	Eh
Final Single Point Energy	-1928.1870596
Nuclear Repulsion	2997.68063203	Eh
Dispersion correction	-0.023636462	Eh

Report data

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