Cyhalothrin_gamma_CONF140_gas

Title:	Cyhalothrin_gamma_CONF140_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456113
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_CONF140_gas
Cl	-3.976065	3.450640	-2.513003
F	-2.325009	5.933033	-2.276565
F	-1.685127	4.786034	-3.974874
F	-0.408595	4.951417	-2.247355
O	0.146257	-1.265082	-1.173422
O	0.688610	0.901479	-1.179095
O	2.438631	-2.456035	3.312071
N	1.539976	-4.046250	-2.301799
C	-1.892123	1.005663	0.646171
C	-2.282793	1.524351	-0.709368
C	-1.535956	0.204148	-0.587781
C	-0.822498	1.689348	1.461718
C	-3.001928	0.430857	1.493911
C	-1.676778	2.723441	-1.296427
C	-0.131174	0.041487	-1.010277
C	-2.318004	3.601097	-2.059746
C	1.506078	-1.580828	-1.438180
C	-1.676163	4.825550	-2.641295
C	2.370512	-1.441355	-0.207054
C	1.503509	-2.963715	-1.919862
C	1.974600	-2.055112	0.975706
C	3.538743	-0.700543	-0.263850
C	2.770179	-1.928294	2.105922
C	4.324981	-0.581157	0.872815
C	3.949457	-1.191959	2.054681
C	1.676475	-3.589214	3.393040
C	1.965104	-4.723850	2.645169
C	0.632271	-3.589962	4.304588
C	1.190888	-5.860792	2.814503
C	-0.126274	-4.738632	4.472855
C	0.145407	-5.875170	3.726798
H	-3.326732	1.385826	-0.964755
H	-2.142070	-0.678338	-0.755610
H	-1.264659	2.510338	2.027813
H	-0.392497	0.987045	2.177544
H	-0.002368	2.094078	0.876098
H	-3.480592	1.216335	2.080612
H	-3.773769	-0.048770	0.891094
H	-2.610863	-0.314709	2.188024
H	-0.633482	2.918500	-1.096793
H	1.901350	-0.946601	-2.238529
H	1.055116	-2.626920	1.012666
H	3.829227	-0.209146	-1.182904
H	5.238552	-0.003412	0.837771
H	4.557585	-1.101595	2.944934
H	2.785457	-4.724412	1.938740
H	0.427643	-2.698552	4.882850
H	1.413745	-6.743588	2.230426
H	-0.937444	-4.740150	5.188808
H	-0.451028	-6.767852	3.856377

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	1.725470
F2	C18	1.334372
F3	C18	1.334194
F4	C18	1.333327
O5	C17	1.420882
O5	C15	1.345625
O6	C15	1.200055
O7	C23	1.357656
O7	C26	1.368040
N8	C20	1.148515
C9	C11	1.513908
C9	C13	1.510209
C9	C12	1.508854
C9	C10	1.503046
C10	H32	1.083614
C10	C14	1.466189
C10	C11	1.521672
C11	C15	1.475932
C11	H33	1.083662
C12	H36	1.085988
C12	H34	1.090869
C12	H35	1.091117
C13	H37	1.091015
C13	H38	1.090490
C13	H39	1.091143
C14	H40	1.079985
C14	C16	1.328197
C16	C18	1.499815
C17	H41	1.095008
C17	C19	1.510751
C17	C20	1.464377
C19	C22	1.384483
C19	C21	1.390095
C21	C23	1.387954
C21	H42	1.083412
C22	C24	1.387238
C22	H43	1.081902
C23	C25	1.391227
C24	H44	1.081494
C24	C25	1.382355
C25	H45	1.081913
C26	C27	1.389250
C26	C28	1.386103
C27	C29	1.385901
C27	H46	1.082599
C28	H47	1.082068
C28	C30	1.386776
C29	C31	1.387631
C29	H48	1.081730
C30	C31	1.386409
C30	H49	1.081937
C31	H50	1.081391

Total SCF energy

	Value	Units
Total Energy	-1928.16409665	Eh
Nuclear Repulsion	3137.10575962	Eh
Electronic Energy	-5065.26985628	Eh
One Electron Energy	-8881.04100673	Eh
Two Electron Energy	3815.77115045	Eh
Potential Energy	-3849.84143080	Eh
Kinetic Energy	1921.67733415	Eh
Virial Ratio	2.00337557
Dispersion correction	-0.025310391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.65563	-11.83757	-0.18193
y	-38.44071	38.10209	-0.33861
z	36.91292	-35.27540	1.63752
μ [Debye]			4.27538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16409665	Eh
Final Single Point Energy	-1928.18940704
Nuclear Repulsion	3137.10575962	Eh
Dispersion correction	-0.025310391	Eh

Report data

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