Cyhalothrin_gamma_CONF291_gas

Title:	Cyhalothrin_gamma_CONF291_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456210
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_CONF291_gas
Cl	-3.731121	4.194707	-2.748104
F	-1.739374	4.267875	-4.983040
F	-0.009420	4.619676	-3.748763
F	-1.609233	6.060465	-3.807794
O	-0.346476	-0.481231	-0.560600
O	0.824081	1.411640	-0.796541
O	0.912418	-4.069134	2.967753
N	-0.132142	-3.182674	-2.474837
C	-1.459113	2.760554	0.810955
C	-2.017693	2.729562	-0.582361
C	-1.430108	1.462627	0.040320
C	-0.202565	3.534374	1.129677
C	-2.475516	2.816258	1.928068
C	-1.368625	3.409313	-1.705557
C	-0.189489	0.850906	-0.477739
C	-2.013604	4.057252	-2.669384
C	0.779868	-1.251939	-0.970044
C	-1.334162	4.754660	-3.809667
C	1.517786	-1.779459	0.233879
C	0.252967	-2.330299	-1.808479
C	0.917047	-2.732239	1.047337
C	2.774285	-1.283783	0.546669
C	1.575754	-3.183951	2.178652
C	3.428626	-1.749649	1.678557
C	2.838922	-2.694508	2.499759
C	1.592144	-5.088836	3.574008
C	2.537944	-5.846830	2.895583
C	1.260071	-5.383485	4.887500
C	3.157531	-6.899996	3.550075
C	1.880341	-6.446462	5.525932
C	2.834534	-7.204552	4.864317
H	-3.098771	2.699475	-0.644351
H	-2.175761	0.730989	0.327403
H	0.269432	3.127060	2.024741
H	0.541725	3.528879	0.340650
H	-0.464524	4.572496	1.338185
H	-2.767511	3.848293	2.126808
H	-3.380619	2.256106	1.691066
H	-2.060067	2.402247	2.847987
H	-0.288817	3.387543	-1.762187
H	1.453821	-0.649275	-1.585630
H	-0.060434	-3.134483	0.809614
H	3.237413	-0.534338	-0.081605
H	4.408028	-1.365565	1.929634
H	3.353674	-3.045649	3.384599
H	2.783567	-5.625872	1.864722
H	0.515596	-4.785870	5.396862
H	3.892423	-7.492227	3.021278
H	1.618076	-6.677385	6.549816
H	3.319394	-8.030262	5.366862

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	1.724806
F2	C18	1.333402
F3	C18	1.332993
F4	C18	1.334464
O5	C15	1.343912
O5	C17	1.424881
O6	C15	1.201408
O7	C26	1.367247
O7	C23	1.358766
N8	C20	1.148427
C9	C13	1.511330
C9	C11	1.509746
C9	C10	1.501433
C9	C12	1.509733
C10	C11	1.529089
C10	H32	1.083272
C10	C14	1.464555
C11	H33	1.083379
C11	C15	1.477066
C12	H36	1.090777
C12	H34	1.090791
C12	H35	1.084694
C13	H37	1.090805
C13	H39	1.090988
C13	H38	1.090482
C14	H40	1.081511
C14	C16	1.328452
C16	C18	1.499421
C17	H41	1.093784
C17	C19	1.507392
C17	C20	1.464055
C19	C22	1.386478
C19	C21	1.389385
C21	C23	1.384851
C21	H42	1.083412
C22	C24	1.387935
C22	H43	1.082074
C23	C25	1.392213
C24	C25	1.383793
C24	H44	1.081568
C25	H45	1.082225
C26	C28	1.386489
C26	C27	1.389012
C27	H46	1.082510
C27	C29	1.386148
C28	H47	1.082052
C28	C30	1.386452
C29	H48	1.081864
C29	C31	1.387196
C30	C31	1.386694
C30	H49	1.081872
C31	H50	1.081405

Total SCF energy

	Value	Units
Total Energy	-1928.16431043	Eh
Nuclear Repulsion	3024.66301406	Eh
Electronic Energy	-4952.82732448	Eh
One Electron Energy	-8656.15527332	Eh
Two Electron Energy	3703.32794884	Eh
Potential Energy	-3849.84219022	Eh
Kinetic Energy	1921.67787980	Eh
Virial Ratio	2.00337540
Dispersion correction	-0.023714065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.12336	-17.40436	0.71900
y	-33.19397	33.13747	-0.05650
z	48.24459	-45.75186	2.49273
μ [Debye]			6.59588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16431043	Eh
Final Single Point Energy	-1928.18802449
Nuclear Repulsion	3024.66301406	Eh
Dispersion correction	-0.023714065	Eh

Report data

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