Cyhalothrin_gamma_CONF263_gas

Title:	Cyhalothrin_gamma_CONF263_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456188
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_CONF263_gas
Cl	-3.041782	5.094227	-2.385823
F	-5.404938	3.309952	-2.003122
F	-4.842281	4.177280	-0.121780
F	-4.538463	2.072640	-0.468529
O	1.734605	1.633804	0.443981
O	-0.375136	0.922171	0.262244
O	0.982828	-4.001030	1.939444
N	4.065555	1.523144	2.795494
C	0.069993	1.977221	-2.684941
C	-0.735962	3.026647	-1.972744
C	0.530604	2.480962	-1.332730
C	-0.463825	0.575244	-2.848772
C	0.892041	2.440023	-3.864561
C	-2.076797	2.755714	-1.444528
C	0.525484	1.601146	-0.147309
C	-3.117028	3.569990	-1.580397
C	1.928269	0.727645	1.519551
C	-4.484139	3.276472	-1.038301
C	2.120836	-0.691450	1.037325
C	3.126825	1.193696	2.221570
C	1.471609	-1.725222	1.689401
C	2.969853	-0.955109	-0.030526
C	1.672448	-3.036012	1.277327
C	3.147369	-2.264407	-0.444689
C	2.505786	-3.310511	0.200298
C	1.551430	-5.233600	2.113104
C	2.840959	-5.373022	2.611238
C	0.779488	-6.347958	1.825534
C	3.355713	-6.643661	2.812175
C	1.304091	-7.614058	2.040342
C	2.593059	-7.767683	2.527643
H	-0.605708	4.032594	-2.353794
H	1.375478	3.159058	-1.358478
H	-1.081986	0.524326	-3.746055
H	0.361667	-0.126974	-2.974900
H	-1.062934	0.223197	-2.014332
H	1.269639	3.454112	-3.730583
H	1.749197	1.782929	-4.019088
H	0.292791	2.427643	-4.776066
H	-2.239657	1.831403	-0.908949
H	1.087038	0.770168	2.219417
H	0.801390	-1.526763	2.516607
H	3.490928	-0.151062	-0.533449
H	3.798621	-2.479688	-1.281119
H	2.654318	-4.328670	-0.134513
H	3.436056	-4.499246	2.844699
H	-0.224656	-6.218851	1.443746
H	4.359244	-6.753221	3.201363
H	0.700543	-8.484018	1.818104
H	3.000124	-8.756412	2.689628

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	1.725593
F2	C18	1.334118
F3	C18	1.334066
F4	C18	1.332968
O5	C17	1.419676
O5	C15	1.346352
O6	C15	1.199940
O7	C26	1.368464
O7	C23	1.358394
N8	C20	1.148538
C9	C13	1.510448
C9	C10	1.502692
C9	C11	1.514725
C9	C12	1.509086
C10	H32	1.083556
C10	C14	1.466375
C10	C11	1.520388
C11	C15	1.476254
C11	H33	1.083646
C12	H35	1.091080
C12	H34	1.090794
C12	H36	1.085891
C13	H39	1.090915
C13	H38	1.091040
C13	H37	1.090370
C14	C16	1.328001
C14	H40	1.080611
C16	C18	1.499671
C17	H41	1.095121
C17	C19	1.511110
C17	C20	1.465118
C19	C21	1.383974
C19	C22	1.389479
C21	C23	1.388637
C21	H42	1.082982
C22	C24	1.384668
C22	H43	1.082101
C23	C25	1.389170
C24	C25	1.386352
C24	H44	1.081707
C25	H45	1.082039
C26	C27	1.389410
C26	C28	1.385779
C27	C29	1.385594
C27	H46	1.082649
C28	H47	1.082005
C28	C30	1.387213
C29	C31	1.387813
C29	H48	1.081917
C30	C31	1.386543
C30	H49	1.081892
C31	H50	1.081446

Total SCF energy

	Value	Units
Total Energy	-1928.16346662	Eh
Nuclear Repulsion	3055.68611912	Eh
Electronic Energy	-4983.84958574	Eh
One Electron Energy	-8718.18344712	Eh
Two Electron Energy	3734.33386138	Eh
Potential Energy	-3849.84150092	Eh
Kinetic Energy	1921.67803430	Eh
Virial Ratio	2.00337488
Dispersion correction	-0.024578497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.58843	-38.77220	0.81623
y	-39.48130	38.14705	-1.33425
z	-4.45617	3.05698	-1.39918
μ [Debye]			5.33424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16346662	Eh
Final Single Point Energy	-1928.18804511
Nuclear Repulsion	3055.68611912	Eh
Dispersion correction	-0.024578497	Eh

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