Cyhalothrin_CONF58_gas

Title:	Cyhalothrin_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455812
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_CONF58_gas
Cl	3.331700	-4.526177	1.098650
F	4.636771	-5.516861	-1.475141
F	5.920653	-4.214744	-0.350187
F	5.089506	-3.545208	-2.220306
O	-1.412912	-0.747780	-1.532966
O	-1.189612	-1.968350	0.329840
O	-1.697254	3.927780	0.281218
N	-3.985062	0.086033	-3.452782
C	1.659758	-0.618996	0.113031
C	1.747512	-2.105569	-0.121260
C	0.749776	-1.283759	-0.899838
C	1.119325	-0.150828	1.442625
C	2.722106	0.297730	-0.444528
C	2.900266	-2.687294	-0.817078
C	-0.693134	-1.408369	-0.605776
C	3.639417	-3.700812	-0.380925
C	-2.782758	-0.537061	-1.218694
C	4.828508	-4.247128	-1.114623
C	-2.936546	0.568288	-0.200062
C	-3.437864	-0.188489	-2.481112
C	-2.295427	1.780428	-0.416248
C	-3.694028	0.369325	0.942531
C	-2.404783	2.793608	0.523771
C	-3.811182	1.396019	1.867792
C	-3.169057	2.606658	1.671789
C	-2.151827	5.127655	0.757837
C	-3.430174	5.581964	0.460891
C	-1.278492	5.905420	1.501009
C	-3.829393	6.827713	0.917925
C	-1.687425	7.154699	1.944454
C	-2.962836	7.618207	1.660061
H	1.320765	-2.712916	0.668844
H	0.979916	-1.068015	-1.937734
H	0.418956	-0.850108	1.892075
H	1.945952	-0.016522	2.141677
H	0.612615	0.810499	1.337818
H	2.338779	1.316900	-0.508231
H	3.597402	0.310898	0.206726
H	3.056499	0.015920	-1.442249
H	3.186751	-2.244391	-1.762861
H	-3.243988	-1.455893	-0.842524
H	-1.705981	1.950108	-1.308995
H	-4.179264	-0.581579	1.117944
H	-4.396850	1.247061	2.764747
H	-3.256514	3.393320	2.409676
H	-4.103424	4.972691	-0.128946
H	-0.285554	5.534838	1.719966
H	-4.823470	7.185461	0.684160
H	-1.003989	7.764430	2.520458
H	-3.278733	8.591738	2.009492

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	1.721935
F2	C18	1.333776
F3	C18	1.333489
F4	C18	1.335420
O5	C17	1.421143
O5	C15	1.346900
O6	C15	1.198101
O7	C23	1.358593
O7	C26	1.368759
N8	C20	1.148447
C9	C13	1.509915
C9	C12	1.509659
C9	C10	1.507479
C9	C11	1.515216
C10	H32	1.084088
C10	C11	1.508984
C10	C14	1.466768
C11	H33	1.084776
C11	C15	1.477833
C12	H36	1.091737
C12	H34	1.086975
C12	H35	1.090882
C13	H38	1.091077
C13	H39	1.089350
C13	H37	1.090736
C14	H40	1.082932
C14	C16	1.328078
C16	C18	1.500237
C17	C20	1.464365
C17	H41	1.094755
C17	C19	1.510979
C19	C21	1.388183
C19	C22	1.385238
C21	H42	1.083160
C21	C23	1.386408
C22	C24	1.387059
C22	H43	1.081870
C23	C25	1.391765
C24	C25	1.384337
C24	H44	1.081538
C25	H45	1.082110
C26	C27	1.388793
C26	C28	1.385618
C27	C29	1.385693
C27	H46	1.082768
C28	C30	1.387288
C28	H47	1.082220
C29	C31	1.388009
C29	H48	1.082044
C30	C31	1.386504
C30	H49	1.081960
C31	H50	1.081506

Total SCF energy

	Value	Units
Total Energy	-1928.16457901	Eh
Nuclear Repulsion	3058.59484926	Eh
Electronic Energy	-4986.75942826	Eh
One Electron Energy	-8723.80078356	Eh
Two Electron Energy	3737.04135529	Eh
Potential Energy	-3849.83511946	Eh
Kinetic Energy	1921.67054046	Eh
Virial Ratio	2.00337937
Dispersion correction	-0.025240651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.79263	31.64818	-0.14445
y	49.96215	-48.37560	1.58656
z	13.92835	-12.51101	1.41734
μ [Debye]			5.41998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16457901	Eh
Final Single Point Energy	-1928.18981966
Nuclear Repulsion	3058.59484926	Eh
Dispersion correction	-0.025240651	Eh

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