Cyphenothrin_RR_CONF196_gas

Title:	Cyphenothrin_RR_CONF196_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420796
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF196_gas
O	-1.281704	1.806943	1.195469
O	-0.830202	2.618384	-0.839133
O	-0.237523	-2.937361	0.016523
N	-3.990859	0.743721	2.766188
C	2.093791	2.066951	0.271576
C	1.829536	3.535342	0.128388
C	0.840991	2.687850	0.877703
C	1.990718	1.181081	-0.946219
C	3.134306	1.605382	1.261939
C	2.613532	4.562882	0.861745
C	-0.477714	2.400704	0.286335
C	3.825167	4.989269	0.504528
C	4.560430	4.462658	-0.689876
C	4.542440	6.049358	1.283313
C	-2.498379	1.286201	0.690860
C	-2.277873	0.038536	-0.135010
C	-3.320375	0.987082	1.866177
C	-1.385613	-0.925283	0.310422
C	-2.971698	-0.142171	-1.320845
C	-1.174446	-2.068200	-0.446894
C	-2.766628	-1.296487	-2.059860
C	-1.868786	-2.262179	-1.636317
C	-0.317365	-4.261801	-0.317538
C	0.783946	-4.851553	-0.916589
C	-1.448641	-5.010276	-0.019125
C	0.754203	-6.206379	-1.214280
C	-1.469075	-6.360440	-0.329634
C	-0.371366	-6.963447	-0.928037
H	1.485173	3.832376	-0.859403
H	0.846021	2.754146	1.960713
H	1.287921	1.554066	-1.687558
H	2.968682	1.106357	-1.426249
H	1.682463	0.169932	-0.672503
H	2.929453	0.583270	1.584660
H	4.126207	1.616654	0.805743
H	3.178100	2.237490	2.147545
H	2.146220	5.004744	1.737071
H	5.533985	4.059853	-0.399919
H	4.016153	3.678537	-1.212718
H	4.759227	5.264893	-1.404903
H	4.759869	6.918044	0.657159
H	3.963015	6.391183	2.139873
H	5.503669	5.682448	1.651551
H	-3.026241	2.034028	0.089292
H	-0.842344	-0.799966	1.238890
H	-3.656576	0.617368	-1.674514
H	-3.298665	-1.441051	-2.990477
H	-1.705635	-3.149330	-2.233684
H	1.656919	-4.251961	-1.138696
H	-2.301784	-4.543303	0.456577
H	1.615358	-6.668283	-1.678666
H	-2.348439	-6.945664	-0.095481
H	-0.392688	-8.018526	-1.164782

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	C15	1.416369
O1	C11	1.351102
O2	C11	1.199296
O3	C20	1.359419
O3	C23	1.368252
N4	C17	1.148387
C5	C6	1.498835
C5	C9	1.508819
C5	C7	1.523947
C5	C8	1.509442
C6	H29	1.087449
C6	C10	1.486035
C6	C7	1.502311
C7	H30	1.085049
C7	C11	1.473483
C8	H33	1.091954
C8	H32	1.091983
C8	H31	1.087486
C9	H36	1.088934
C9	H35	1.091838
C9	H34	1.091250
C10	H37	1.086194
C10	C12	1.333218
C12	C13	1.498176
C12	C14	1.498257
C13	H40	1.092870
C13	H38	1.092765
C13	H39	1.088323
C14	H41	1.092685
C14	H42	1.089161
C14	H43	1.092787
C15	C17	1.465101
C15	C16	1.512399
C15	H44	1.095339
C16	C18	1.386897
C16	C19	1.385732
C18	H45	1.083004
C18	C20	1.387220
C19	C21	1.385872
C19	H46	1.082146
C20	C22	1.390850
C21	C22	1.384944
C21	H47	1.081670
C22	H48	1.081898
C23	C24	1.385480
C23	C25	1.388903
C24	H49	1.082092
C24	C26	1.387465
C25	C27	1.385560
C25	H50	1.082686
C26	C28	1.386359
C26	H51	1.081942
C27	H52	1.081941
C27	C28	1.388045
C28	H53	1.081524

Total SCF energy

	Value	Units
Total Energy	-1210.08189670	Eh
Nuclear Repulsion	2454.95067330	Eh
Electronic Energy	-3665.03257001	Eh
One Electron Energy	-6520.87648549	Eh
Two Electron Energy	2855.84391548	Eh
Potential Energy	-2414.86158209	Eh
Kinetic Energy	1204.77968539	Eh
Virial Ratio	2.00440098
Dispersion correction	-0.026551980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.84905	-31.47789	1.37115
y	16.74113	-17.17419	-0.43306
z	-4.45980	3.34738	-1.11241
μ [Debye]			4.62095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0818967	Eh
Final Single Point Energy	-1210.10844868
Nuclear Repulsion	2454.9506733	Eh
Dispersion correction	-0.026551980	Eh

Report data

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