Cyhalothrin_CONF97_gas

Title:	Cyhalothrin_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455839
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_CONF97_gas
Cl	1.740274	0.277639	-0.567409
F	4.767820	-1.912187	0.493116
F	4.166462	0.033211	1.193642
F	4.715064	-0.238793	-0.863477
O	-2.074834	-2.203611	-0.366940
O	-2.022573	-2.648493	1.823238
O	-0.545867	2.551349	-0.641887
N	-4.414296	-1.328585	-2.518837
C	0.280432	-4.096440	-0.689533
C	0.771232	-2.688831	-0.548720
C	-0.163673	-3.279692	0.503005
C	-0.650012	-4.423442	-1.834172
C	1.205817	-5.245799	-0.359604
C	2.150859	-2.350792	-0.177627
C	-1.501613	-2.697932	0.745752
C	2.660756	-1.124110	-0.175866
C	-3.242774	-1.415175	-0.184609
C	4.087807	-0.811280	0.165172
C	-2.885654	-0.028339	0.292265
C	-3.892129	-1.374684	-1.496938
C	-1.919287	0.688448	-0.396505
C	-3.493710	0.509348	1.415792
C	-1.541524	1.944723	0.053009
C	-3.122999	1.774182	1.844358
C	-2.146472	2.496636	1.177663
C	-0.351183	3.901568	-0.520346
C	0.862448	4.346370	-0.023167
C	-1.324837	4.799846	-0.935332
C	1.105176	5.710258	0.054107
C	-1.073206	6.159473	-0.845039
C	0.139738	6.619235	-0.350909
H	0.295118	-1.972010	-1.207518
H	0.300047	-3.561795	1.440989
H	-0.065045	-4.793463	-2.677483
H	-1.350375	-5.210541	-1.550621
H	-1.225748	-3.572496	-2.185897
H	0.624658	-6.149798	-0.173923
H	1.880519	-5.450993	-1.192374
H	1.811347	-5.070762	0.529466
H	2.810705	-3.160224	0.107827
H	-3.929329	-1.890543	0.523063
H	-1.443596	0.282153	-1.280529
H	-4.235246	-0.058150	1.962254
H	-3.585748	2.200357	2.724167
H	-1.855858	3.473234	1.540788
H	1.608924	3.627611	0.289254
H	-2.265742	4.438744	-1.330951
H	2.054137	6.060949	0.437223
H	-1.828396	6.862770	-1.169849
H	0.331882	7.681613	-0.286802

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	1.722061
F2	C18	1.334901
F3	C18	1.333080
F4	C18	1.333908
O5	C17	1.420901
O5	C15	1.345741
O6	C15	1.197840
O7	C26	1.369586
O7	C23	1.357280
N8	C20	1.148504
C9	C10	1.497356
C9	C13	1.512024
C9	C11	1.512102
C9	C12	1.510912
C10	C14	1.468111
C10	H32	1.083758
C10	C11	1.526201
C11	H33	1.083712
C11	C15	1.479004
C12	H35	1.091070
C12	H36	1.085952
C12	H34	1.090997
C13	H38	1.091253
C13	H37	1.090613
C13	H39	1.089839
C14	H40	1.082618
C14	C16	1.328438
C16	C18	1.500215
C17	C19	1.509390
C17	H41	1.094592
C17	C20	1.464756
C19	C22	1.386056
C19	C21	1.386381
C21	H42	1.082985
C21	C23	1.386721
C22	C24	1.385966
C22	H43	1.081920
C23	C25	1.391193
C24	C25	1.385650
C24	H44	1.081585
C25	H45	1.081693
C26	C27	1.384896
C26	C28	1.388207
C27	C29	1.387472
C27	H46	1.082334
C28	C30	1.385661
C28	H47	1.082687
C29	H48	1.081799
C29	C31	1.386488
C30	H49	1.081869
C30	C31	1.388085
C31	H50	1.081516

Total SCF energy

	Value	Units
Total Energy	-1928.16159604	Eh
Nuclear Repulsion	3258.13348166	Eh
Electronic Energy	-5186.29507770	Eh
One Electron Energy	-9123.23255709	Eh
Two Electron Energy	3936.93747939	Eh
Potential Energy	-3849.84059166	Eh
Kinetic Energy	1921.67899562	Eh
Virial Ratio	2.00337340
Dispersion correction	-0.027497008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.70563	24.96671	0.26108
y	-4.96823	4.86270	-0.10553
z	-1.52260	2.17159	0.64899
μ [Debye]			1.79820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16159604	Eh
Final Single Point Energy	-1928.18909305
Nuclear Repulsion	3258.13348166	Eh
Dispersion correction	-0.027497008	Eh

Report data

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