Cyhalothrin_gamma_CONF281_gas

Title:	Cyhalothrin_gamma_CONF281_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456201
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_CONF281_gas
Cl	-3.030410	4.985427	-2.079156
F	-4.525644	1.577096	-0.984403
F	-5.344066	3.099515	-2.267692
F	-4.918027	3.547249	-0.208653
O	1.516593	1.647745	0.644414
O	-0.407084	0.674602	0.059382
O	1.010246	-4.049965	1.575465
N	3.284266	1.824466	3.441644
C	0.258364	1.960636	-2.730730
C	-0.688372	2.904675	-2.048313
C	0.549202	2.402042	-1.312737
C	-0.149150	0.542028	-3.044251
C	1.156007	2.560919	-3.787623
C	-2.044169	2.506458	-1.660387
C	0.456267	1.477706	-0.165635
C	-3.097899	3.314196	-1.656845
C	1.607711	0.754606	1.747322
C	-4.480107	2.877165	-1.275682
C	2.095974	-0.610368	1.326600
C	2.547816	1.373787	2.684617
C	1.347940	-1.732246	1.640745
C	3.296503	-0.734723	0.638036
C	1.805362	-2.990240	1.273037
C	3.736199	-1.993182	0.265014
C	3.000030	-3.125832	0.578183
C	1.580437	-5.231274	1.963082
C	1.075662	-6.399478	1.413674
C	2.591049	-5.274875	2.915495
C	1.584116	-7.622050	1.826588
C	3.095922	-6.503138	3.311834
C	2.597328	-7.679839	2.771247
H	-0.598611	3.941942	-2.348048
H	1.338905	3.136769	-1.209857
H	-0.695551	0.520848	-3.988211
H	0.737292	-0.082791	-3.161894
H	-0.772457	0.075520	-2.287559
H	0.651198	2.573495	-4.754570
H	1.442181	3.586054	-3.550504
H	2.070663	1.976208	-3.895041
H	-2.212133	1.482026	-1.361239
H	0.640274	0.664578	2.252042
H	0.404233	-1.642452	2.163814
H	3.887796	0.140246	0.400431
H	4.667017	-2.099099	-0.275662
H	3.353898	-4.104618	0.281671
H	0.285853	-6.345603	0.676055
H	2.976150	-4.360890	3.349624
H	1.187720	-8.534001	1.400419
H	3.880598	-6.537791	4.055955
H	2.993361	-8.635057	3.087676

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	1.725084
F2	C18	1.333078
F3	C18	1.334147
F4	C18	1.333918
O5	C17	1.422113
O5	C15	1.345133
O6	C15	1.200410
O7	C26	1.367792
O7	C23	1.358929
N8	C20	1.148286
C9	C10	1.501070
C9	C13	1.511001
C9	C11	1.513318
C9	C12	1.508911
C10	C14	1.465349
C10	C11	1.524894
C10	H32	1.083430
C11	C15	1.476102
C11	H33	1.083531
C12	H35	1.090879
C12	H34	1.090900
C12	H36	1.085691
C13	H37	1.090861
C13	H39	1.090881
C13	H38	1.090423
C14	C16	1.327705
C14	H40	1.080353
C16	C18	1.498926
C17	C19	1.509491
C17	C20	1.464822
C17	H41	1.094889
C19	C21	1.384504
C19	C22	1.389552
C21	C23	1.388162
C21	H42	1.082704
C22	C24	1.384268
C22	H43	1.082430
C23	C25	1.388682
C24	C25	1.386692
C24	H44	1.081652
C25	H45	1.082203
C26	C28	1.389363
C26	C27	1.386127
C27	H46	1.082027
C27	C29	1.386977
C28	H47	1.082654
C28	C30	1.385861
C29	H48	1.081852
C29	C31	1.386477
C30	C31	1.387608
C30	H49	1.081958
C31	H50	1.081393

Total SCF energy

	Value	Units
Total Energy	-1928.16403599	Eh
Nuclear Repulsion	3060.04226495	Eh
Electronic Energy	-4988.20630094	Eh
One Electron Energy	-8726.97049196	Eh
Two Electron Energy	3738.76419102	Eh
Potential Energy	-3849.85318782	Eh
Kinetic Energy	1921.68915184	Eh
Virial Ratio	2.00336937
Dispersion correction	-0.024257915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.27180	-41.10007	1.17173
y	-36.44522	35.21079	-1.23443
z	-3.04155	1.63268	-1.40886
μ [Debye]			5.61597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16403599	Eh
Final Single Point Energy	-1928.1882939
Nuclear Repulsion	3060.04226495	Eh
Dispersion correction	-0.024257915	Eh

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