Cyhalothrin_gamma_CONF311_gas

Title:	Cyhalothrin_gamma_CONF311_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456222
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_CONF311_gas
Cl	-4.638793	2.687456	-0.525530
F	-2.646898	2.598129	-3.849981
F	-4.403183	3.722721	-3.316053
F	-4.470905	1.576743	-3.332688
O	1.419139	0.428964	0.459504
O	0.941950	1.687914	-1.320952
O	2.922682	-3.920637	2.924701
N	1.493829	-1.783956	-2.119478
C	-0.589230	3.437223	0.782739
C	-1.629633	2.502298	0.234984
C	-0.296380	1.953230	0.726080
C	0.117423	4.413155	-0.125506
C	-0.847162	3.995858	2.162667
C	-2.026263	2.515364	-1.178031
C	0.717939	1.381360	-0.181696
C	-3.285631	2.599234	-1.593774
C	2.461067	-0.207422	-0.268241
C	-3.699722	2.623394	-3.035238
C	3.272585	-1.029951	0.699653
C	1.901134	-1.068647	-1.318210
C	2.669711	-2.092733	1.363933
C	4.607907	-0.730422	0.909781
C	3.424103	-2.871290	2.228522
C	5.349719	-1.508067	1.790158
C	4.768441	-2.576126	2.444403
C	1.756498	-4.520821	2.526957
C	0.727944	-4.613799	3.450195
C	1.624912	-5.068704	1.257832
C	-0.444139	-5.268825	3.100062
C	0.443482	-5.706980	0.915709
C	-0.592917	-5.811044	1.832913
H	-2.441832	2.281685	0.917499
H	-0.355286	1.435236	1.675870
H	-0.485888	5.316804	-0.222871
H	1.076071	4.702631	0.308127
H	0.310272	4.034018	-1.124385
H	0.089609	4.265401	2.653217
H	-1.462715	4.894399	2.100447
H	-1.366249	3.283124	2.804365
H	-1.253154	2.462081	-1.933099
H	3.099266	0.536924	-0.754522
H	1.623662	-2.315142	1.193324
H	5.073409	0.097033	0.389901
H	6.394205	-1.283794	1.959301
H	5.343623	-3.192254	3.122878
H	0.852183	-4.184004	4.435414
H	2.434164	-4.996917	0.542303
H	-1.246159	-5.347856	3.821915
H	0.336454	-6.127583	-0.075021
H	-1.510552	-6.314298	1.560297

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	1.726261
F2	C18	1.331496
F3	C18	1.335003
F4	C18	1.333671
O5	C15	1.345317
O5	C17	1.421342
O6	C15	1.200858
O7	C26	1.370550
O7	C23	1.355440
N8	C20	1.148736
C9	C12	1.508877
C9	C13	1.510895
C9	C11	1.513673
C9	C10	1.502185
C10	H32	1.083588
C10	C14	1.467684
C10	C11	1.523225
C11	H33	1.083461
C11	C15	1.476460
C12	H34	1.090892
C12	H36	1.085677
C12	H35	1.091256
C13	H37	1.091253
C13	H38	1.090941
C13	H39	1.090512
C14	H40	1.081972
C14	C16	1.328866
C16	C18	1.499958
C17	C20	1.468900
C17	H41	1.094449
C17	C19	1.507294
C19	C22	1.384542
C19	C21	1.390766
C21	C23	1.386641
C21	H42	1.082955
C22	C24	1.389273
C22	H43	1.082427
C23	C25	1.393187
C24	H44	1.081600
C24	C25	1.380822
C25	H45	1.082024
C26	C27	1.385257
C26	C28	1.388585
C27	H46	1.082042
C27	C29	1.387599
C28	C30	1.385720
C28	H47	1.082601
C29	C31	1.386291
C29	H48	1.081921
C30	H49	1.081623
C30	C31	1.387882
C31	H50	1.081498

Total SCF energy

	Value	Units
Total Energy	-1928.16375056	Eh
Nuclear Repulsion	3084.81320879	Eh
Electronic Energy	-5012.97695934	Eh
One Electron Energy	-8776.84017338	Eh
Two Electron Energy	3763.86321404	Eh
Potential Energy	-3849.82240188	Eh
Kinetic Energy	1921.65865132	Eh
Virial Ratio	2.00338515
Dispersion correction	-0.023958553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.96134	-31.83201	1.12933
y	-10.74277	11.26432	0.52155
z	31.35071	-29.11287	2.23784
μ [Debye]			6.50787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16375056	Eh
Final Single Point Energy	-1928.18770911
Nuclear Repulsion	3084.81320879	Eh
Dispersion correction	-0.023958553	Eh

Report data

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