Cyhalothrin_gamma_CONF156_gas

Title:	Cyhalothrin_gamma_CONF156_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456122
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_CONF156_gas
Cl	-3.976771	3.730265	-2.257454
F	-2.054009	6.026635	-2.235093
F	-1.801397	4.862653	-4.022282
F	-0.271090	4.849533	-2.504744
O	-0.037290	-1.326958	-1.059344
O	0.637859	0.792200	-1.259829
O	2.544264	-2.450954	3.303808
N	1.076179	-4.283558	-2.034156
C	-1.831834	1.192797	0.691197
C	-2.260989	1.639222	-0.679041
C	-1.588157	0.288026	-0.498069
C	-0.685348	1.870899	1.400503
C	-2.929757	0.753868	1.630257
C	-1.618119	2.765634	-1.362823
C	-0.222405	0.002943	-0.981455
C	-2.265206	3.706008	-2.041173
C	1.275487	-1.758191	-1.393149
C	-1.589183	4.867444	-2.705193
C	2.239892	-1.593066	-0.242860
C	1.143435	-3.171668	-1.754753
C	1.913496	-2.130604	0.996329
C	3.430266	-0.911019	-0.428080
C	2.802441	-1.991322	2.052666
C	4.309421	-0.776227	0.636544
C	4.004255	-1.314379	1.872958
C	1.759784	-3.556061	3.491412
C	1.955536	-4.726241	2.768922
C	0.791132	-3.489390	4.480887
C	1.164965	-5.831003	3.042941
C	0.016087	-4.606691	4.753370
C	0.194799	-5.778050	4.033627
H	-3.323644	1.551977	-0.871962
H	-2.254541	-0.563392	-0.572022
H	-1.050018	2.761778	1.913584
H	-0.265240	1.203216	2.154144
H	0.128705	2.175140	0.748820
H	-3.337227	1.612258	2.166501
H	-3.753606	0.271894	1.103125
H	-2.548403	0.047646	2.369155
H	-0.542673	2.851639	-1.308381
H	1.649034	-1.216973	-2.268587
H	0.976858	-2.657716	1.133096
H	3.667993	-0.479075	-1.391041
H	5.242022	-0.245534	0.501497
H	4.686674	-1.214366	2.706523
H	2.716411	-4.778969	2.000717
H	0.657639	-2.570680	5.036782
H	1.314747	-6.741277	2.478112
H	-0.735689	-4.555722	5.529810
H	-0.415609	-6.645506	4.244145

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	1.725347
F2	C18	1.334459
F3	C18	1.334084
F4	C18	1.333368
O5	C15	1.344980
O5	C17	1.421538
O6	C15	1.200197
O7	C26	1.368161
O7	C23	1.357672
N8	C20	1.148429
C9	C13	1.509943
C9	C11	1.514048
C9	C10	1.503669
C9	C12	1.509095
C10	H32	1.083543
C10	C14	1.466166
C10	C11	1.520258
C11	C15	1.476554
C11	H33	1.083720
C12	H36	1.086248
C12	H34	1.090826
C12	H35	1.090993
C13	H39	1.090940
C13	H38	1.090364
C13	H37	1.091065
C14	H40	1.080252
C14	C16	1.327849
C16	C18	1.498954
C17	C19	1.510135
C17	H41	1.094918
C17	C20	1.464962
C19	C21	1.389630
C19	C22	1.384372
C21	C23	1.387613
C21	H42	1.083440
C22	H43	1.081843
C22	C24	1.387266
C23	C25	1.391008
C24	H44	1.081489
C24	C25	1.382553
C25	H45	1.081910
C26	C28	1.386287
C26	C27	1.389112
C27	C29	1.385853
C27	H46	1.082520
C28	H47	1.082066
C28	C30	1.386832
C29	C31	1.387618
C29	H48	1.081696
C30	H49	1.081954
C30	C31	1.386380
C31	H50	1.081386

Total SCF energy

	Value	Units
Total Energy	-1928.16414405	Eh
Nuclear Repulsion	3129.88549503	Eh
Electronic Energy	-5058.04963908	Eh
One Electron Energy	-8866.62652898	Eh
Two Electron Energy	3808.57688990	Eh
Potential Energy	-3849.84717647	Eh
Kinetic Energy	1921.68303242	Eh
Virial Ratio	2.00337262
Dispersion correction	-0.025225360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.06410	-12.13266	-0.06856
y	-37.94860	37.67942	-0.26919
z	36.92965	-35.38056	1.54908
μ [Debye]			4.00026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16414405	Eh
Final Single Point Energy	-1928.18936941
Nuclear Repulsion	3129.88549503	Eh
Dispersion correction	-0.025225360	Eh

Report data

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