Cyphenothrin_RS_CONF27_gas

Title:	Cyphenothrin_RS_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458952
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF27_gas
O	-2.052181	3.524433	-1.023007
O	-1.654167	-1.729763	0.445222
O	-1.202930	0.249410	1.396701
O	3.284700	-0.635569	-1.481840
N	-1.403323	-4.535631	2.184311
C	-3.276338	1.478721	-0.395767
C	-4.172434	0.859283	0.618667
C	-3.096789	0.010238	-0.046588
C	-2.245229	2.509056	-0.054721
C	-0.974423	2.634576	-0.768922
C	-4.078372	1.229264	2.078921
C	-5.584794	0.540681	0.187087
C	-1.898030	-0.426244	0.684575
C	0.205926	3.235957	-0.053545
C	-0.615853	1.696133	-1.891736
C	-0.534471	-2.326445	1.093139
C	0.585618	-2.553298	0.106378
C	-1.023393	-3.568383	1.695640
C	1.422797	-1.477368	-0.178643
C	0.760251	-3.769516	-0.534391
C	2.443400	-1.631624	-1.106597
C	1.783539	-3.909110	-1.461406
C	2.625873	-2.852624	-1.748149
C	3.501824	0.462647	-0.698702
C	3.809781	0.359022	0.652181
C	3.480068	1.700275	-1.324021
C	4.080217	1.509846	1.375838
C	3.771495	2.841126	-0.592178
C	4.062981	2.753439	0.760346
H	-3.716841	1.634901	-1.375534
H	-3.454490	-0.709738	-0.773021
H	-2.268555	2.872953	0.971152
H	-4.484222	0.426564	2.696465
H	-3.067712	1.427370	2.423973
H	-4.677064	2.121879	2.268564
H	-6.234616	1.401647	0.351915
H	-5.988945	-0.297111	0.757248
H	-5.642716	0.282404	-0.870818
H	0.830553	3.805922	-0.743372
H	0.827960	2.454233	0.383921
H	-0.108637	3.905380	0.746929
H	-1.491399	1.293502	-2.398649
H	-0.027124	0.857483	-1.516125
H	-0.007344	2.211398	-2.637582
H	-0.182951	-1.681797	1.904103
H	1.271264	-0.531212	0.326598
H	0.115205	-4.609429	-0.312660
H	1.929100	-4.857177	-1.961118
H	3.427485	-2.959316	-2.466862
H	3.846204	-0.609085	1.135104
H	3.245883	1.761036	-2.378798
H	4.316197	1.429153	2.428611
H	3.759139	3.805093	-1.083424
H	4.280408	3.646215	1.330362

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C9	1.416275
O1	C10	1.420552
O2	C13	1.347561
O2	C16	1.424621
O3	C13	1.202828
O4	C24	1.366209
O4	C21	1.356731
N5	C18	1.148353
C6	C7	1.488546
C6	C9	1.497027
C6	H30	1.085531
C6	C8	1.520068
C7	C11	1.509329
C7	C8	1.523304
C7	C12	1.510804
C8	C13	1.470421
C8	H31	1.083522
C9	H32	1.088752
C9	C10	1.463143
C10	C15	1.506638
C10	C14	1.505539
C11	H34	1.086159
C11	H35	1.091402
C11	H33	1.091056
C12	H37	1.091017
C12	H38	1.090516
C12	H36	1.091192
C14	H40	1.090594
C14	H39	1.091275
C14	H41	1.089879
C15	H43	1.091338
C15	H42	1.088877
C15	H44	1.091818
C16	C18	1.464398
C16	H45	1.093984
C16	C17	1.509887
C17	C20	1.385737
C17	C19	1.392742
C19	H46	1.083255
C19	C21	1.387993
C20	H47	1.081990
C20	C22	1.387790
C21	C23	1.391304
C22	C23	1.381271
C22	H48	1.081541
C23	H49	1.081903
C24	C26	1.386802
C24	C25	1.389410
C25	H50	1.082484
C25	C27	1.386078
C26	C28	1.386386
C26	H51	1.082169
C27	H52	1.081910
C27	C29	1.387678
C28	H53	1.081992
C28	C29	1.386353
C29	H54	1.081315

Total SCF energy

	Value	Units
Total Energy	-1285.30208704	Eh
Nuclear Repulsion	2785.83290451	Eh
Electronic Energy	-4071.13499155	Eh
One Electron Energy	-7285.14857910	Eh
Two Electron Energy	3214.01358755	Eh
Potential Energy	-2565.04364587	Eh
Kinetic Energy	1279.74155884	Eh
Virial Ratio	2.00434504
Dispersion correction	-0.031603783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.77224	13.16996	0.39771
y	18.26359	-17.71986	0.54374
z	-0.73825	0.32773	-0.41051
μ [Debye]			2.00520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.30208704	Eh
Final Single Point Energy	-1285.33369082
Nuclear Repulsion	2785.83290451	Eh
Dispersion correction	-0.031603783	Eh

Report data

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