Cyhalothrin_gamma_CONF270_gas

Title:	Cyhalothrin_gamma_CONF270_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456192
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_CONF270_gas
Cl	-3.513237	4.177583	-2.464878
F	-4.852923	3.549345	0.197443
F	-4.180876	1.504024	0.266049
F	-5.424692	2.179952	-1.356116
O	2.211012	1.778695	0.001114
O	0.143043	1.085356	0.477937
O	1.257571	-3.352717	2.367418
N	5.059595	2.064514	1.645842
C	-0.059529	1.537127	-2.676214
C	-0.836460	2.627733	-1.989809
C	0.578821	2.313659	-1.543578
C	-0.456168	0.092188	-2.493850
C	0.455728	1.842959	-4.061389
C	-2.026354	2.317035	-1.191433
C	0.897709	1.662054	-0.256575
C	-3.206161	2.906475	-1.338712
C	2.684837	1.091630	1.155775
C	-4.422444	2.531489	-0.548711
C	2.747031	-0.400821	0.935782
C	4.015379	1.644748	1.417881
C	1.984484	-1.236175	1.730051
C	3.543013	-0.923418	-0.078868
C	2.021932	-2.612183	1.527182
C	3.565192	-2.291435	-0.277563
C	2.810917	-3.145572	0.516940
C	1.100314	-4.694311	2.135165
C	0.166199	-5.128595	1.206562
C	1.847929	-5.599237	2.870933
C	-0.021899	-6.489439	1.020258
C	1.649387	-6.958745	2.678078
C	0.718322	-7.406653	1.752919
H	-0.905477	3.554759	-2.547085
H	1.322439	3.040159	-1.850296
H	0.393155	-0.559406	-2.704499
H	-0.811248	-0.150070	-1.496061
H	-1.250918	-0.159706	-3.197359
H	-0.308267	1.620911	-4.807989
H	0.733130	2.891344	-4.174215
H	1.334398	1.238702	-4.291649
H	-1.954749	1.541060	-0.443386
H	2.051925	1.313492	2.021101
H	1.345109	-0.833438	2.505201
H	4.145815	-0.271990	-0.698575
H	4.184322	-2.710876	-1.059187
H	2.849561	-4.212974	0.346415
H	-0.414294	-4.406147	0.647165
H	2.568288	-5.239740	3.594022
H	-0.754851	-6.833473	0.302825
H	2.225937	-7.669055	3.255617
H	0.564365	-8.467249	1.607658

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	1.725764
F2	C18	1.333450
F3	C18	1.333369
F4	C18	1.334160
O5	C15	1.343419
O5	C17	1.424714
O6	C15	1.200670
O7	C26	1.370600
O7	C23	1.355963
N8	C20	1.148284
C9	C11	1.514383
C9	C13	1.509216
C9	C10	1.504724
C9	C12	1.509446
C10	H32	1.083834
C10	C11	1.516834
C10	C14	1.466215
C11	H33	1.083903
C11	C15	1.477381
C12	H34	1.091007
C12	H35	1.086441
C12	H36	1.090873
C13	H38	1.090318
C13	H37	1.091057
C13	H39	1.090966
C14	C16	1.327055
C14	H40	1.080203
C16	C18	1.498019
C17	C19	1.509859
C17	C20	1.464575
C17	H41	1.094801
C19	C22	1.391477
C19	C21	1.382084
C21	C23	1.391386
C21	H42	1.082523
C22	H43	1.082481
C22	C24	1.382549
C23	C25	1.388377
C24	H44	1.081753
C24	C25	1.389142
C25	H45	1.081628
C26	C28	1.385342
C26	C27	1.386895
C27	H46	1.082510
C27	C29	1.386357
C28	H47	1.082133
C28	C30	1.387398
C29	C31	1.387804
C29	H48	1.081799
C30	H49	1.081897
C30	C31	1.386875
C31	H50	1.081512

Total SCF energy

	Value	Units
Total Energy	-1928.16353518	Eh
Nuclear Repulsion	3096.50792571	Eh
Electronic Energy	-5024.67146089	Eh
One Electron Energy	-8799.91206924	Eh
Two Electron Energy	3775.24060835	Eh
Potential Energy	-3849.85377175	Eh
Kinetic Energy	1921.69023657	Eh
Virial Ratio	2.00336854
Dispersion correction	-0.024924875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.92442	-34.63758	0.28684
y	-35.89056	34.26267	-1.62789
z	-7.42191	6.17047	-1.25144
μ [Debye]			5.26980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16353518	Eh
Final Single Point Energy	-1928.18846006
Nuclear Repulsion	3096.50792571	Eh
Dispersion correction	-0.024924875	Eh

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