Cyhalothrin_CONF111_gas

Title:	Cyhalothrin_CONF111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455695
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_CONF111_gas
Cl	4.466955	-2.500550	1.224121
F	5.913973	-4.344564	-0.604517
F	4.178530	-5.205328	-1.543053
F	4.528135	-5.501995	0.560761
O	-1.719011	-1.652263	-0.034274
O	-0.155803	-0.487907	1.065530
O	-2.832861	3.759750	1.547195
N	-4.880736	-2.458294	0.472336
C	1.339619	-1.011118	-1.669928
C	1.951619	-1.803314	-0.546541
C	0.459426	-1.871793	-0.790095
C	1.317794	0.492520	-1.534086
C	1.506817	-1.471485	-3.098982
C	2.762696	-2.995178	-0.802323
C	-0.455590	-1.253754	0.193245
C	3.838935	-3.371551	-0.121183
C	-2.728142	-1.000286	0.729338
C	4.620429	-4.614209	-0.430475
C	-2.972771	0.404673	0.232675
C	-3.926514	-1.828322	0.578796
C	-2.787898	1.474733	1.088369
C	-3.345177	0.616477	-1.090831
C	-2.993725	2.771993	0.631137
C	-3.535804	1.911211	-1.537586
C	-3.365789	2.995532	-0.687831
C	-2.635029	5.048855	1.129577
C	-3.573462	6.005724	1.478774
C	-1.494590	5.396777	0.418211
C	-3.363779	7.328664	1.116179
C	-1.300482	6.719750	0.054568
C	-2.232288	7.688661	0.400475
H	2.238546	-1.218228	0.319564
H	0.073595	-2.769732	-1.260216
H	2.219753	0.912207	-1.981652
H	0.458713	0.913981	-2.059422
H	1.275083	0.826362	-0.500512
H	0.744748	-1.012937	-3.730361
H	2.482655	-1.175225	-3.486568
H	1.414153	-2.550164	-3.219863
H	2.461310	-3.633523	-1.622843
H	-2.459327	-0.980875	1.790436
H	-2.473501	1.317952	2.112247
H	-3.494369	-0.219177	-1.762162
H	-3.832739	2.087834	-2.562573
H	-3.531215	3.999416	-1.055128
H	-4.453227	5.714251	2.037190
H	-0.763375	4.641238	0.160595
H	-4.092976	8.078607	1.392132
H	-0.410992	6.995298	-0.496342
H	-2.073450	8.720417	0.117732

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	1.721306
F2	C18	1.332762
F3	C18	1.335113
F4	C18	1.333878
O5	C17	1.423560
O5	C15	1.344175
O6	C15	1.198864
O7	C23	1.356725
O7	C26	1.369428
N8	C20	1.148363
C9	C13	1.510658
C9	C12	1.509919
C9	C11	1.513145
C9	C10	1.504698
C10	C11	1.513489
C10	C14	1.464176
C10	H32	1.083878
C11	H33	1.084515
C11	C15	1.478575
C12	H36	1.086991
C12	H35	1.091617
C12	H34	1.090863
C13	H38	1.090987
C13	H37	1.090713
C13	H39	1.089379
C14	H40	1.082391
C14	C16	1.328118
C16	C18	1.500198
C17	H41	1.094791
C17	C20	1.464378
C17	C19	1.510108
C19	C22	1.391120
C19	C21	1.382541
C21	C23	1.390795
C21	H42	1.082475
C22	C24	1.382847
C22	H43	1.082248
C23	C25	1.388552
C24	H44	1.081649
C24	C25	1.388071
C25	H45	1.081691
C26	C27	1.384989
C26	C28	1.388414
C27	C29	1.387664
C27	H46	1.082022
C28	H47	1.082534
C28	C30	1.385703
C29	H48	1.081801
C29	C31	1.386399
C30	C31	1.388057
C30	H49	1.081952
C31	H50	1.081524

Total SCF energy

	Value	Units
Total Energy	-1928.16494581	Eh
Nuclear Repulsion	3047.26774418	Eh
Electronic Energy	-4975.43268999	Eh
One Electron Energy	-8701.17694306	Eh
Two Electron Energy	3725.74425307	Eh
Potential Energy	-3849.84806712	Eh
Kinetic Energy	1921.68312131	Eh
Virial Ratio	2.00337299
Dispersion correction	-0.024686126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.06496	33.22835	0.16339
y	46.68688	-44.70339	1.98349
z	-14.78023	13.54054	-1.23970
μ [Debye]			5.95985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16494581	Eh
Final Single Point Energy	-1928.18963194
Nuclear Repulsion	3047.26774418	Eh
Dispersion correction	-0.024686126	Eh

Report data

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