Cyhalothrin_gamma_CONF180_gas

Title:	Cyhalothrin_gamma_CONF180_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456139
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_CONF180_gas
Cl	0.192710	1.991515	3.136138
F	-0.692733	-0.752286	4.007106
F	0.964175	-0.906269	2.649641
F	-1.001375	-1.529049	2.022897
O	0.941740	1.527643	-0.372995
O	1.731886	3.614205	-0.397728
O	0.127913	-3.411168	-1.049966
N	2.826258	1.417430	-3.167776
C	-1.820146	2.798680	-0.714191
C	-1.617807	2.439461	0.718823
C	-0.577193	3.290530	0.009777
C	-1.748555	1.744018	-1.791994
C	-2.838936	3.872642	-1.019694
C	-1.348636	1.057000	1.168834
C	0.808555	2.860571	-0.275678
C	-0.609322	0.768732	2.229548
C	2.231743	1.012821	-0.650512
C	-0.332635	-0.615618	2.729623
C	2.207382	-0.469419	-0.371855
C	2.568282	1.260893	-2.059324
C	1.149966	-1.231192	-0.855215
C	3.235065	-1.060685	0.339099
C	1.123976	-2.595480	-0.617628
C	3.200980	-2.431319	0.566792
C	2.155709	-3.200710	0.096023
C	-0.923807	-2.862843	-1.737473
C	-0.799028	-2.576220	-3.088939
C	-2.112732	-2.622308	-1.066701
C	-1.878693	-2.035954	-3.771073
C	-3.189338	-2.089297	-1.761382
C	-3.073870	-1.788655	-3.110635
H	-2.197686	3.008727	1.441494
H	-0.590934	4.341609	0.271853
H	-1.109457	0.900111	-1.550673
H	-2.746394	1.344320	-1.979870
H	-1.385945	2.174794	-2.726074
H	-2.888976	4.626681	-0.233492
H	-2.597076	4.382715	-1.953014
H	-3.834007	3.437209	-1.124936
H	-1.799346	0.239771	0.618042
H	2.988057	1.503952	-0.030812
H	0.358309	-0.758684	-1.419750
H	4.054413	-0.465561	0.721152
H	3.998027	-2.902976	1.125353
H	2.124036	-4.266717	0.278013
H	0.135507	-2.772080	-3.598842
H	-2.196092	-2.867204	-0.016652
H	-1.782961	-1.809140	-4.824412
H	-4.122738	-1.911232	-1.243649
H	-3.914902	-1.372481	-3.648705

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	1.720569
F2	C18	1.334283
F3	C18	1.331387
F4	C18	1.334553
O5	C15	1.343096
O5	C17	1.416392
O6	C15	1.198082
O7	C23	1.358089
O7	C26	1.370927
N8	C20	1.148791
C9	C13	1.511509
C9	C10	1.491143
C9	C12	1.509668
C9	C11	1.520190
C10	C14	1.478567
C10	H32	1.087463
C10	C11	1.519849
C11	C15	1.478731
C11	H33	1.083347
C12	H36	1.090669
C12	H34	1.085754
C12	H35	1.091210
C13	H37	1.090501
C13	H39	1.091258
C13	H38	1.090760
C14	C16	1.324688
C14	H40	1.083686
C16	C18	1.497683
C17	C19	1.508403
C17	C20	1.469541
C17	H41	1.094189
C19	C21	1.389987
C19	C22	1.382456
C21	C23	1.385065
C21	H42	1.081057
C22	C24	1.389836
C22	H43	1.082344
C23	C25	1.392865
C24	H44	1.081543
C24	C25	1.380644
C25	H45	1.081894
C26	C28	1.386122
C26	C27	1.387149
C27	C29	1.386676
C27	H46	1.082459
C28	H47	1.081446
C28	C30	1.387719
C29	H48	1.081727
C29	C31	1.387726
C30	C31	1.387156
C30	H49	1.082123
C31	H50	1.081691

Total SCF energy

	Value	Units
Total Energy	-1928.15533308	Eh
Nuclear Repulsion	3502.93895176	Eh
Electronic Energy	-5431.09428484	Eh
One Electron Energy	-9612.79798439	Eh
Two Electron Energy	4181.70369955	Eh
Potential Energy	-3849.85942519	Eh
Kinetic Energy	1921.70409210	Eh
Virial Ratio	2.00335704
Dispersion correction	-0.034131182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.23883	14.50505	-1.73378
y	6.39685	-6.67123	-0.27437
z	-31.02051	31.35477	0.33426
μ [Debye]			4.54194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15533308	Eh
Final Single Point Energy	-1928.18946427
Nuclear Repulsion	3502.93895176	Eh
Dispersion correction	-0.034131182	Eh

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