Cyhalothrin_gamma_CONF11_gas

Title:	Cyhalothrin_gamma_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456091
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_CONF11_gas
Cl	-0.573281	1.366034	3.129530
F	-3.299893	-0.035571	2.901429
F	-1.680644	-1.195620	2.096903
F	-3.148619	-0.335520	0.775275
O	2.348128	2.084419	-0.312217
O	0.413225	1.272340	-1.081401
O	0.868635	-3.553099	-0.249504
N	3.010028	0.542090	-3.276929
C	-0.745089	4.078553	-0.477475
C	-0.924372	3.257956	0.754021
C	0.452166	3.352857	0.100302
C	-1.358268	3.661074	-1.791451
C	-0.726100	5.578122	-0.287287
C	-1.670694	1.985776	0.771134
C	1.016714	2.134480	-0.507962
C	-1.612412	1.124590	1.777976
C	3.003357	0.878013	-0.684647
C	-2.439538	-0.121085	1.885017
C	2.506222	-0.308513	0.110789
C	2.965847	0.681960	-2.137866
C	1.914079	-1.403734	-0.494402
C	2.635207	-0.253922	1.494260
C	1.435201	-2.443324	0.292930
C	2.159950	-1.299303	2.267060
C	1.552134	-2.393367	1.673725
C	0.007530	-3.432794	-1.305510
C	0.062827	-4.415417	-2.282405
C	-0.926747	-2.408305	-1.384314
C	-0.829857	-4.374283	-3.341970
C	-1.806396	-2.375856	-2.454133
C	-1.765066	-3.354688	-3.435729
H	-0.980751	3.803521	1.691185
H	1.174953	3.968001	0.622441
H	-2.382214	4.034378	-1.850519
H	-0.801721	4.100299	-2.620280
H	-1.377776	2.587376	-1.952114
H	-1.740598	5.978820	-0.313449
H	-0.282149	5.866840	0.666156
H	-0.154751	6.062583	-1.080145
H	-2.326660	1.756445	-0.058124
H	4.049507	1.065973	-0.428962
H	1.803217	-1.444179	-1.570789
H	3.093767	0.603821	1.969874
H	2.249897	-1.257288	3.343916
H	1.166484	-3.208068	2.271638
H	0.798670	-5.204941	-2.205491
H	-0.968720	-1.641522	-0.623367
H	-0.785773	-5.141771	-4.103278
H	-2.532959	-1.576580	-2.513288
H	-2.455722	-3.322370	-4.267234

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	1.721856
F2	C18	1.334398
F3	C18	1.332457
F4	C18	1.334281
O5	C15	1.346657
O5	C17	1.422478
O6	C15	1.198464
O7	C26	1.367890
O7	C23	1.358982
N8	C20	1.148469
C9	C13	1.511701
C9	C12	1.508910
C9	C10	1.490672
C9	C11	1.514556
C10	H32	1.085862
C10	C14	1.475036
C10	C11	1.526831
C11	C15	1.474158
C11	H33	1.083260
C12	H35	1.090697
C12	H34	1.091472
C12	H36	1.085827
C13	H38	1.090644
C13	H37	1.091077
C13	H39	1.090764
C14	C16	1.326186
C14	H40	1.081921
C16	C18	1.499100
C17	C20	1.466864
C17	H41	1.093222
C17	C19	1.512516
C19	C22	1.390543
C19	C21	1.384340
C21	H42	1.082837
C21	C23	1.389231
C22	H43	1.082686
C22	C24	1.384164
C23	C25	1.386638
C24	C25	1.385086
C24	H44	1.081422
C25	H45	1.081649
C26	C27	1.386697
C26	C28	1.388763
C27	H46	1.082002
C27	C29	1.386093
C28	H47	1.081091
C28	C30	1.385405
C29	C31	1.386716
C29	H48	1.081929
C30	C31	1.386849
C30	H49	1.081774
C31	H50	1.081411

Total SCF energy

	Value	Units
Total Energy	-1928.15806145	Eh
Nuclear Repulsion	3430.15099336	Eh
Electronic Energy	-5358.30905482	Eh
One Electron Energy	-9468.08997146	Eh
Two Electron Energy	4109.78091664	Eh
Potential Energy	-3849.86063942	Eh
Kinetic Energy	1921.70257797	Eh
Virial Ratio	2.00335925
Dispersion correction	-0.030760491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.62228	-6.64711	-0.02484
y	15.04474	-13.37712	1.66762
z	-22.47323	23.36843	0.89520
μ [Debye]			4.81130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15806145	Eh
Final Single Point Energy	-1928.18882195
Nuclear Repulsion	3430.15099336	Eh
Dispersion correction	-0.030760491	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License