Cyhalothrin_CONF98_gas

Title:	Cyhalothrin_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455840
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_CONF98_gas
Cl	1.565413	0.288364	-1.104344
F	3.685741	0.648281	0.979099
F	4.555066	-0.122186	-0.825612
F	4.424865	-1.374348	0.920253
O	-2.211985	-2.245645	-0.436336
O	-2.307234	-2.585230	1.771500
O	-0.793873	2.572412	-1.096092
N	-4.410069	-1.470346	-2.771342
C	0.249814	-4.061262	-0.455764
C	0.636028	-2.612617	-0.412890
C	-0.323748	-3.180098	0.628844
C	-0.585834	-4.538070	-1.620770
C	1.224810	-5.112532	0.022788
C	1.949977	-2.128330	0.018464
C	-1.705509	-2.661366	0.738216
C	2.434567	-0.916283	-0.231627
C	-3.377548	-1.429746	-0.372110
C	3.784875	-0.441563	0.214151
C	-3.006811	-0.031059	0.054813
C	-3.947691	-1.458001	-1.720160
C	-2.109907	0.692264	-0.716078
C	-3.494600	0.489087	1.244701
C	-1.686626	1.944255	-0.291359
C	-3.077031	1.745416	1.651328
C	-2.173899	2.478532	0.897310
C	-0.308984	3.801665	-0.725836
C	-0.983469	4.946774	-1.119862
C	0.865330	3.879624	0.006574
C	-0.469689	6.188267	-0.776361
C	1.370398	5.127158	0.341773
C	0.705222	6.281680	-0.044509
H	0.156067	-1.998629	-1.164652
H	0.092207	-3.352595	1.614782
H	-1.213860	-3.763235	-2.050449
H	0.071155	-4.903355	-2.411387
H	-1.230107	-5.365705	-1.320103
H	0.692187	-6.032723	0.265484
H	1.952512	-5.345845	-0.755688
H	1.773165	-4.818829	0.917348
H	2.574908	-2.801200	0.592292
H	-4.113564	-1.853527	0.317978
H	-1.725365	0.294834	-1.647828
H	-4.174871	-0.087857	1.856410
H	-3.447175	2.160914	2.578787
H	-1.853163	3.452188	1.241765
H	-1.895943	4.862958	-1.696025
H	1.382635	2.974859	0.298938
H	-0.989909	7.085220	-1.084942
H	2.290073	5.194064	0.907535
H	1.104645	7.251771	0.218551

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	1.722858
F2	C18	1.335190
F3	C18	1.332780
F4	C18	1.333512
O5	C17	1.424203
O5	C15	1.344959
O6	C15	1.198143
O7	C23	1.356165
O7	C26	1.372323
N8	C20	1.148447
C9	C11	1.510562
C9	C13	1.511555
C9	C10	1.499857
C9	C12	1.510924
C10	C11	1.525914
C10	C14	1.465286
C10	H32	1.082816
C11	H33	1.083904
C11	C15	1.479969
C12	H36	1.091086
C12	H34	1.086006
C12	H35	1.090937
C13	H39	1.089584
C13	H37	1.090569
C13	H38	1.090876
C14	C16	1.329071
C14	H40	1.082853
C16	C18	1.499136
C17	C19	1.508653
C17	H41	1.094318
C17	C20	1.463933
C19	C22	1.387200
C19	C21	1.386328
C21	H42	1.083504
C21	C23	1.388177
C22	C24	1.384945
C22	H43	1.081583
C23	C25	1.391338
C24	C25	1.386236
C24	H44	1.081585
C25	H45	1.081447
C26	C28	1.386187
C26	C27	1.386168
C27	C29	1.386819
C27	H46	1.082404
C28	H47	1.082442
C28	C30	1.387009
C29	H48	1.081839
C29	C31	1.387353
C30	H49	1.081834
C30	C31	1.387297
C31	H50	1.081580

Total SCF energy

	Value	Units
Total Energy	-1928.16155116	Eh
Nuclear Repulsion	3291.73737056	Eh
Electronic Energy	-5219.89892171	Eh
One Electron Energy	-9190.41907284	Eh
Two Electron Energy	3970.52015113	Eh
Potential Energy	-3849.84556295	Eh
Kinetic Energy	1921.68401179	Eh
Virial Ratio	2.00337076
Dispersion correction	-0.028147546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.11487	21.62418	0.50931
y	-7.42831	7.29591	-0.13240
z	1.89992	-0.97258	0.92734
μ [Debye]			2.71019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16155116	Eh
Final Single Point Energy	-1928.1896987
Nuclear Repulsion	3291.73737056	Eh
Dispersion correction	-0.028147546	Eh

Report data

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