Cyhalothrin_CONF1_gas

Title:	Cyhalothrin_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455687
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_CONF1_gas
Cl	2.097157	-0.096282	-2.113009
F	5.029367	-0.774210	-1.231980
F	4.604126	-0.327189	0.833321
F	4.324152	1.172250	-0.685626
O	-2.016927	-1.714922	-0.091545
O	-2.211700	-1.498710	2.126263
O	-1.535393	3.258813	-0.201862
N	-4.099157	-2.129547	-2.622885
C	0.489677	-3.356815	0.588926
C	0.830509	-1.994570	0.049043
C	-0.109791	-2.126780	1.233661
C	-0.335406	-4.274279	-0.282959
C	1.495432	-4.112275	1.426786
C	2.154703	-1.398463	0.241404
C	-1.539295	-1.750630	1.168175
C	2.781280	-0.603702	-0.618373
C	-3.359289	-1.299189	-0.258394
C	4.189918	-0.125916	-0.420970
C	-3.523385	0.201674	-0.143430
C	-3.754832	-1.765520	-1.589597
C	-2.429605	1.035877	-0.290377
C	-4.781960	0.728890	0.112096
C	-2.588236	2.404582	-0.113756
C	-4.936566	2.100375	0.225409
C	-3.841397	2.944431	0.130479
C	-0.338166	2.916075	0.363531
C	0.806717	3.378097	-0.267727
C	-0.247118	2.184348	1.542577
C	2.048505	3.108581	0.283767
C	1.004004	1.911075	2.074045
C	2.155721	2.367847	1.451762
H	0.353046	-1.751666	-0.892187
H	0.304378	-1.881232	2.204800
H	-0.970870	-3.749016	-0.990462
H	0.329532	-4.917476	-0.860757
H	-0.968651	-4.921501	0.326487
H	2.022217	-3.483146	2.143125
H	0.991868	-4.892351	1.999111
H	2.240716	-4.593791	0.791980
H	2.682280	-1.640507	1.155263
H	-4.008121	-1.786692	0.478009
H	-1.449345	0.637836	-0.519381
H	-5.637597	0.075218	0.227385
H	-5.915325	2.517180	0.420364
H	-3.948897	4.013829	0.253626
H	0.718367	3.947482	-1.183670
H	-1.136013	1.830704	2.048854
H	2.936308	3.478885	-0.209364
H	1.071980	1.343316	2.992971
H	3.126653	2.156614	1.878212

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	1.720301
F2	C18	1.335177
F3	C18	1.336161
F4	C18	1.331652
O5	C17	1.415135
O5	C15	1.347702
O6	C15	1.197299
O7	C23	1.358658
O7	C26	1.367659
N8	C20	1.148373
C9	C13	1.511381
C9	C10	1.504444
C9	C11	1.512624
C9	C12	1.510856
C10	C14	1.464867
C10	H32	1.082999
C10	C11	1.518211
C11	H33	1.083947
C11	C15	1.479614
C12	H34	1.086405
C12	H36	1.091476
C12	H35	1.090732
C13	H37	1.089242
C13	H38	1.090711
C13	H39	1.091002
C14	C16	1.327953
C14	H40	1.082618
C16	C18	1.500503
C17	C19	1.514178
C17	C20	1.464930
C17	H41	1.095870
C19	C21	1.383417
C19	C22	1.388258
C21	H42	1.082492
C21	C23	1.389141
C22	C24	1.384815
C22	H43	1.082910
C23	C25	1.386182
C24	H44	1.081528
C24	C25	1.385943
C25	H45	1.081820
C26	C28	1.390634
C26	C27	1.386617
C27	H46	1.082107
C27	C29	1.385215
C28	H47	1.082365
C28	C30	1.386522
C29	H48	1.080971
C29	C31	1.387225
C30	H49	1.082310
C30	C31	1.386481
C31	H50	1.081290

Total SCF energy

	Value	Units
Total Energy	-1928.16030530	Eh
Nuclear Repulsion	3379.84822835	Eh
Electronic Energy	-5308.00853365	Eh
One Electron Energy	-9366.29089559	Eh
Two Electron Energy	4058.28236193	Eh
Potential Energy	-3849.84724480	Eh
Kinetic Energy	1921.68693950	Eh
Virial Ratio	2.00336858
Dispersion correction	-0.031562278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.16725	23.32270	0.15545
y	-12.25768	11.75650	-0.50118
z	15.59235	-14.36137	1.23098
μ [Debye]			3.40131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.1603053	Eh
Final Single Point Energy	-1928.19186758
Nuclear Repulsion	3379.84822835	Eh
Dispersion correction	-0.031562278	Eh

Report data

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