Cyhalothrin_gamma_CONF302_gas

Title:	Cyhalothrin_gamma_CONF302_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456216
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_CONF302_gas
Cl	-3.091164	4.332440	-2.900255
F	-3.344935	3.627399	0.904905
F	-4.898420	4.163181	-0.487561
F	-3.260033	5.507801	-0.140458
O	1.980040	0.953970	-0.919632
O	0.120619	0.977149	0.322622
O	1.645847	-3.208907	2.809128
N	5.053684	1.923574	-0.197666
C	-1.275531	0.322148	-2.394992
C	-1.329114	1.819895	-2.295338
C	-0.010029	1.088141	-2.076119
C	-1.954550	-0.544480	-1.362895
C	-1.343881	-0.262553	-3.786388
C	-2.044248	2.501845	-1.213489
C	0.648086	1.006507	-0.756868
C	-2.822453	3.565635	-1.378509
C	2.769359	0.739241	0.248994
C	-3.583575	4.220312	-0.264512
C	2.933220	-0.738205	0.505784
C	4.048504	1.400637	-0.012978
C	2.227382	-1.330403	1.541198
C	3.727393	-1.510450	-0.334786
C	2.325451	-2.701355	1.748012
C	3.813407	-2.874722	-0.121619
C	3.119373	-3.479855	0.915680
C	1.193167	-4.499796	2.764852
C	0.369219	-4.937423	1.735697
C	1.536116	-5.347787	3.805605
C	-0.109724	-6.237343	1.756366
C	1.042238	-6.644150	3.819267
C	0.223392	-7.095172	2.795502
H	-1.361023	2.339307	-3.245671
H	0.690851	1.184314	-2.896523
H	-3.005387	-0.666297	-1.629035
H	-1.499979	-1.536157	-1.350770
H	-1.911114	-0.155366	-0.350846
H	-2.382312	-0.402182	-4.090269
H	-0.865529	0.378986	-4.527134
H	-0.851323	-1.235373	-3.820328
H	-1.945903	2.112618	-0.209702
H	2.313097	1.224860	1.116601
H	1.592491	-0.739796	2.189296
H	4.283872	-1.051335	-1.141952
H	4.437167	-3.481028	-0.764646
H	3.205326	-4.546669	1.075240
H	0.099116	-4.265976	0.930463
H	2.177416	-4.988348	4.599491
H	-0.754565	-6.578676	0.957404
H	1.305813	-7.305123	4.634233
H	-0.158268	-8.107000	2.808689

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	1.725082
F2	C18	1.332678
F3	C18	1.334853
F4	C18	1.333303
O5	C15	1.342890
O5	C17	1.426471
O6	C15	1.201824
O7	C26	1.368676
O7	C23	1.358469
N8	C20	1.148024
C9	C13	1.510804
C9	C12	1.509084
C9	C10	1.502015
C9	C11	1.513248
C10	H32	1.083485
C10	C11	1.524305
C10	C14	1.465220
C11	H33	1.083303
C11	C15	1.476551
C12	H35	1.090965
C12	H34	1.090838
C12	H36	1.085145
C13	H38	1.090458
C13	H39	1.090937
C13	H37	1.090953
C14	C16	1.328339
C14	H40	1.081091
C16	C18	1.499633
C17	C20	1.463655
C17	H41	1.093957
C17	C19	1.508522
C19	C22	1.390551
C19	C21	1.385997
C21	H42	1.082559
C21	C23	1.389928
C22	H43	1.082577
C22	C24	1.383502
C23	C25	1.388939
C24	H44	1.081743
C24	C25	1.387032
C25	H45	1.082100
C26	C28	1.385594
C26	C27	1.389089
C27	H46	1.082681
C27	C29	1.385498
C28	H47	1.081997
C28	C30	1.387321
C29	C31	1.388035
C29	H48	1.081974
C30	C31	1.386371
C30	H49	1.081909
C31	H50	1.081496

Total SCF energy

	Value	Units
Total Energy	-1928.16454236	Eh
Nuclear Repulsion	3077.82798701	Eh
Electronic Energy	-5005.99252937	Eh
One Electron Energy	-8762.35387964	Eh
Two Electron Energy	3756.36135027	Eh
Potential Energy	-3849.84051040	Eh
Kinetic Energy	1921.67596804	Eh
Virial Ratio	2.00337652
Dispersion correction	-0.024299263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.10509	-20.48702	-0.38194
y	-53.49746	50.97330	-2.52416
z	-1.60326	0.84840	-0.75486
μ [Debye]			6.76666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16454236	Eh
Final Single Point Energy	-1928.18884163
Nuclear Repulsion	3077.82798701	Eh
Dispersion correction	-0.024299263	Eh

Report data

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