Cyhalothrin_gamma_CONF347_gas

Title:	Cyhalothrin_gamma_CONF347_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456237
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_CONF347_gas
Cl	-1.795311	-0.119380	0.936080
F	-2.350069	1.069042	-2.713605
F	-3.412676	-0.395340	-1.547581
F	-1.343170	-0.706365	-2.025723
O	1.600136	1.437911	0.400018
O	1.795814	3.359048	-0.720008
O	1.322488	-3.541491	1.456840
N	1.391211	0.563342	-2.868479
C	-0.656291	4.313732	0.926424
C	-1.167452	2.898238	0.897254
C	0.302843	3.192731	1.167936
C	-0.615060	5.143277	-0.335374
C	-1.033470	5.124463	2.145286
C	-1.544310	2.217928	-0.353438
C	1.303114	2.729395	0.170311
C	-1.841253	0.926749	-0.429693
C	2.495768	0.817760	-0.508517
C	-2.237852	0.221582	-1.693342
C	2.863523	-0.539530	0.034123
C	1.866199	0.692003	-1.830529
C	1.866712	-1.401208	0.477320
C	4.194968	-0.918849	0.068649
C	2.218662	-2.653418	0.959793
C	4.533277	-2.175581	0.551487
C	3.554782	-3.043727	0.994930
C	0.004209	-3.489112	1.088751
C	-0.378889	-3.530403	-0.244471
C	-0.945314	-3.462855	2.098051
C	-1.727874	-3.544562	-0.560991
C	-2.292067	-3.491473	1.767358
C	-2.687917	-3.527427	0.439506
H	-1.717705	2.561476	1.769389
H	0.616272	3.012895	2.192189
H	0.130742	5.932401	-0.242577
H	-0.367276	4.585843	-1.233971
H	-1.585883	5.617270	-0.488324
H	-2.013271	5.585097	2.012529
H	-1.075489	4.514152	3.048608
H	-0.309349	5.921954	2.317741
H	-1.579382	2.794143	-1.269522
H	3.398410	1.424113	-0.635209
H	0.829170	-1.094110	0.453064
H	4.966934	-0.243387	-0.276927
H	5.570467	-2.480435	0.580625
H	3.811278	-4.024272	1.373513
H	0.366328	-3.553295	-1.029476
H	-0.625986	-3.433887	3.131562
H	-2.027955	-3.573520	-1.599395
H	-3.033645	-3.477065	2.555126
H	-3.738437	-3.538378	0.183857

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	1.720998
F2	C18	1.331059
F3	C18	1.334935
F4	C18	1.331172
O5	C15	1.344960
O5	C17	1.418513
O6	C15	1.196614
O7	C23	1.356045
O7	C26	1.369705
N8	C20	1.148698
C9	C10	1.505244
C9	C13	1.511679
C9	C12	1.510622
C9	C11	1.494961
C10	H32	1.084807
C10	C14	1.472778
C10	C11	1.523733
C11	H33	1.086127
C11	C15	1.486768
C12	H35	1.086097
C12	H36	1.091128
C12	H34	1.089747
C13	H38	1.090979
C13	H37	1.090788
C13	H39	1.090910
C14	H40	1.082804
C14	C16	1.327077
C16	C18	1.500453
C17	C20	1.469656
C17	H41	1.094750
C17	C19	1.507295
C19	C22	1.384854
C19	C21	1.390160
C21	H42	1.082308
C21	C23	1.387328
C22	H43	1.082406
C22	C24	1.388150
C23	C25	1.392405
C24	H44	1.081456
C24	C25	1.381221
C25	H45	1.081935
C26	C28	1.385991
C26	C27	1.387786
C27	C29	1.385693
C27	H46	1.082638
C28	H47	1.082107
C28	C30	1.387055
C29	C31	1.386712
C29	H48	1.081282
C30	C31	1.386067
C30	H49	1.082000
C31	H50	1.081235

Total SCF energy

	Value	Units
Total Energy	-1928.15595222	Eh
Nuclear Repulsion	3451.55742805	Eh
Electronic Energy	-5379.71338027	Eh
One Electron Energy	-9511.03433045	Eh
Two Electron Energy	4131.32095018	Eh
Potential Energy	-3849.86059680	Eh
Kinetic Energy	1921.70464458	Eh
Virial Ratio	2.00335708
Dispersion correction	-0.031984541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.74037	-10.57545	0.16492
y	15.79009	-15.09611	0.69398
z	16.65638	-14.84356	1.81282
μ [Debye]			4.95170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15595222	Eh
Final Single Point Energy	-1928.18793676
Nuclear Repulsion	3451.55742805	Eh
Dispersion correction	-0.031984541	Eh

Report data

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