Cyhalothrin_gamma_CONF6_gas

Title:	Cyhalothrin_gamma_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456269
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_CONF6_gas
Cl	-3.895702	0.936767	0.177309
F	-3.322337	-1.171837	-1.772640
F	-1.427683	-0.427006	-2.477687
F	-3.243778	0.668896	-2.865554
O	1.720751	1.640796	-0.194697
O	2.535459	1.868905	1.868684
O	1.301684	-3.363261	0.459450
N	2.949570	1.203176	-3.224772
C	-0.571629	3.449553	0.829901
C	-1.080473	2.035370	0.911585
C	0.262783	2.396599	1.527165
C	-0.169411	4.035194	-0.502471
C	-1.225412	4.463230	1.739426
C	-1.257998	1.212838	-0.291334
C	1.609965	1.946400	1.112376
C	-2.420167	0.702789	-0.681576
C	2.974327	1.116629	-0.613650
C	-2.600705	-0.067720	-1.955652
C	3.193982	-0.295563	-0.122965
C	2.945097	1.169024	-2.076888
C	2.132169	-1.186394	-0.113419
C	4.446980	-0.688640	0.319993
C	2.318926	-2.465046	0.392796
C	4.634016	-1.986184	0.771148
C	3.573203	-2.874335	0.824728
C	0.052178	-2.924517	0.807165
C	-1.026984	-3.455122	0.118701
C	-0.145588	-2.017402	1.842250
C	-2.313616	-3.078677	0.472591
C	-1.436903	-1.638880	2.173470
C	-2.525564	-2.166155	1.494107
H	-1.846443	1.873148	1.661662
H	0.234964	2.459008	2.608703
H	-1.045125	4.477434	-0.979225
H	0.564059	4.830625	-0.361548
H	0.250228	3.319077	-1.202258
H	-1.529530	4.025841	2.690733
H	-0.542018	5.286057	1.954994
H	-2.115415	4.881966	1.267457
H	-0.406321	1.030447	-0.929696
H	3.793482	1.755555	-0.267295
H	1.156385	-0.893357	-0.481001
H	5.270462	0.013651	0.326382
H	5.609926	-2.300609	1.115217
H	3.705514	-3.877866	1.206474
H	-0.855110	-4.158841	-0.684881
H	0.696814	-1.611016	2.387657
H	-3.154575	-3.498147	-0.062188
H	-1.590196	-0.932448	2.978845
H	-3.530379	-1.865592	1.755688

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	1.723262
F2	C18	1.331661
F3	C18	1.333262
F4	C18	1.335690
O5	C15	1.346888
O5	C17	1.421874
O6	C15	1.197726
O7	C23	1.358681
O7	C26	1.369185
N8	C20	1.148401
C9	C10	1.505160
C9	C12	1.509957
C9	C13	1.510698
C9	C11	1.513649
C10	H32	1.084270
C10	C14	1.468022
C10	C11	1.521105
C11	C15	1.479739
C11	H33	1.083694
C12	H34	1.090755
C12	H35	1.091122
C12	H36	1.085644
C13	H37	1.090313
C13	H38	1.091119
C13	H39	1.090963
C14	C16	1.327809
C14	H40	1.079873
C16	C18	1.499849
C17	H41	1.095081
C17	C20	1.464468
C17	C19	1.511061
C19	C22	1.385902
C19	C21	1.386044
C21	C23	1.387834
C21	H42	1.083117
C22	H43	1.082301
C22	C24	1.386414
C23	C25	1.388270
C24	C25	1.384560
C24	H44	1.081502
C25	H45	1.081809
C26	C28	1.390457
C26	C27	1.385682
C27	C29	1.386496
C27	H46	1.081899
C28	H47	1.082709
C28	C30	1.385814
C29	C31	1.386042
C29	H48	1.081275
C30	H49	1.082208
C30	C31	1.387348
C31	H50	1.080933

Total SCF energy

	Value	Units
Total Energy	-1928.15691005	Eh
Nuclear Repulsion	3442.08291910	Eh
Electronic Energy	-5370.23982915	Eh
One Electron Energy	-9490.95518697	Eh
Two Electron Energy	4120.71535782	Eh
Potential Energy	-3849.84638779	Eh
Kinetic Energy	1921.68947774	Eh
Virial Ratio	2.00336549
Dispersion correction	-0.032914404	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.67718	-17.71942	-0.04224
y	12.84428	-12.13301	0.71127
z	20.94730	-19.33520	1.61210
μ [Debye]			4.48001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15691005	Eh
Final Single Point Energy	-1928.18982445
Nuclear Repulsion	3442.0829191	Eh
Dispersion correction	-0.032914404	Eh

Report data

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