Cyhalothrin_CONF28_gas

Title:	Cyhalothrin_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455772
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_CONF28_gas
Cl	3.758413	-3.683871	0.567818
F	6.096250	-2.730323	-1.028168
F	4.962625	-1.851850	-2.633975
F	4.855006	-3.971943	-2.263948
O	-1.758457	-0.429668	-0.970416
O	-1.156070	-1.938830	0.580346
O	-2.983333	4.043441	0.829826
N	-4.220607	-1.790646	-2.777860
C	1.381649	-0.044153	0.528460
C	1.697908	-1.405547	-0.029807
C	0.506163	-0.642233	-0.555092
C	0.895032	0.027001	1.954801
C	2.212950	1.151461	0.129231
C	2.852038	-1.626187	-0.907431
C	-0.856988	-1.112628	-0.232911
C	3.777022	-2.564139	-0.740306
C	-3.132976	-0.628953	-0.704043
C	4.931157	-2.778712	-1.674082
C	-3.805959	0.691734	-0.380539
C	-3.732029	-1.272162	-1.876988
C	-3.050324	1.758740	0.081811
C	-5.185304	0.811322	-0.495006
C	-3.682304	2.947643	0.425763
C	-5.800300	2.004491	-0.152096
C	-5.058000	3.077188	0.311873
C	-1.869619	3.888184	1.605637
C	-1.895446	3.128488	2.769313
C	-0.718812	4.564684	1.230547
C	-0.759499	3.059088	3.560110
C	0.409907	4.491223	2.034542
C	0.396217	3.738063	3.198858
H	1.452181	-2.229369	0.630385
H	0.600846	-0.178699	-1.531118
H	0.249961	0.895385	2.100586
H	0.350794	-0.861034	2.266632
H	1.749534	0.141110	2.623402
H	2.510869	1.139247	-0.918497
H	1.649657	2.070679	0.298904
H	3.121252	1.201915	0.731468
H	2.962807	-0.972606	-1.763624
H	-3.254934	-1.314989	0.141773
H	-1.974096	1.685351	0.158231
H	-5.782449	-0.013038	-0.863212
H	-6.873442	2.099540	-0.246878
H	-5.532765	4.012139	0.577670
H	-2.797893	2.606839	3.061909
H	-0.718280	5.154544	0.323405
H	-0.782141	2.473905	4.469957
H	1.303886	5.028167	1.745954
H	1.277049	3.683689	3.823924

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	1.722015
F2	C18	1.333037
F3	C18	1.334713
F4	C18	1.333245
O5	C17	1.414204
O5	C15	1.350183
O6	C15	1.197266
O7	C23	1.361103
O7	C26	1.366143
N8	C20	1.148523
C9	C13	1.509946
C9	C12	1.508744
C9	C11	1.516001
C9	C10	1.505017
C10	H32	1.083936
C10	C11	1.509579
C10	C14	1.466602
C11	H33	1.084645
C11	C15	1.477583
C12	H34	1.091540
C12	H36	1.090973
C12	H35	1.087217
C13	H39	1.090985
C13	H37	1.089330
C13	H38	1.091352
C14	C16	1.327886
C14	H40	1.082822
C16	C18	1.500002
C17	C19	1.517160
C17	C20	1.465736
C17	H41	1.095867
C19	C21	1.386814
C19	C22	1.389243
C21	H42	1.081431
C21	C23	1.389673
C22	C24	1.385446
C22	H43	1.082463
C23	C25	1.386468
C24	C25	1.384542
C24	H44	1.081504
C25	H45	1.081750
C26	C28	1.386615
C26	C27	1.389945
C27	H46	1.082654
C27	C29	1.385840
C28	H47	1.082054
C28	C30	1.387736
C29	H48	1.082023
C29	C31	1.388233
C30	H49	1.082031
C30	C31	1.386748
C31	H50	1.081448

Total SCF energy

	Value	Units
Total Energy	-1928.16415392	Eh
Nuclear Repulsion	3152.64817780	Eh
Electronic Energy	-5080.81233172	Eh
One Electron Energy	-8911.46314559	Eh
Two Electron Energy	3830.65081388	Eh
Potential Energy	-3849.83145598	Eh
Kinetic Energy	1921.66730206	Eh
Virial Ratio	2.00338084
Dispersion correction	-0.027486223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.51681	30.51352	-0.00329
y	37.40743	-35.49633	1.91110
z	20.81590	-19.40893	1.40697
μ [Debye]			6.03210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16415392	Eh
Final Single Point Energy	-1928.19164014
Nuclear Repulsion	3152.6481778	Eh
Dispersion correction	-0.027486223	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License