Cyphenothrin_RR_CONF635_gas

Title:	Cyphenothrin_RR_CONF635_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458526
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF635_gas
O	-0.881068	1.259745	-0.126915
O	-0.930959	3.241491	0.903533
O	-1.565913	-3.623231	-1.331445
N	-1.735764	0.367798	3.015835
C	1.458999	3.925508	-1.029814
C	2.005509	3.476865	0.280732
C	0.969272	2.619908	-0.424632
C	0.559456	5.136459	-1.074530
C	2.312196	3.768310	-2.266204
C	3.396247	2.977628	0.434958
C	-0.358276	2.464696	0.189772
C	3.761784	1.919414	1.160536
C	2.800787	1.062643	1.927155
C	5.199022	1.505698	1.260865
C	-2.110699	0.913936	0.481712
C	-2.653192	-0.309928	-0.212422
C	-1.894891	0.628628	1.908207
C	-1.815738	-1.396718	-0.433788
C	-3.980939	-0.350264	-0.602859
C	-2.322174	-2.532391	-1.047024
C	-4.475592	-1.492760	-1.218085
C	-3.656908	-2.583428	-1.439545
C	-0.402856	-3.847416	-0.644860
C	-0.393438	-3.956479	0.739791
C	0.761536	-4.013613	-1.376872
C	0.800028	-4.225032	1.390107
C	1.947361	-4.296578	-0.714623
C	1.972798	-4.396869	0.667803
H	1.606505	4.015750	1.137423
H	1.344659	1.723398	-0.903953
H	-0.140286	5.073189	-1.909896
H	-0.017297	5.269692	-0.163062
H	1.163610	6.033607	-1.220233
H	1.686582	3.692325	-3.156761
H	2.963962	4.634859	-2.394245
H	2.944768	2.881633	-2.226782
H	4.170322	3.548097	-0.070789
H	2.769409	0.049580	1.517241
H	3.122749	0.964218	2.966225
H	1.785524	1.450821	1.938441
H	5.544187	1.540466	2.296918
H	5.333793	0.475035	0.923301
H	5.853451	2.142618	0.667183
H	-2.829321	1.736404	0.411940
H	-0.777376	-1.351316	-0.131966
H	-4.629272	0.499264	-0.430807
H	-5.511896	-1.532888	-1.525200
H	-4.037330	-3.476608	-1.917127
H	-1.308288	-3.830165	1.304852
H	0.732599	-3.927710	-2.455094
H	0.809358	-4.305351	2.468847
H	2.856345	-4.432586	-1.285511
H	2.900148	-4.612298	1.181019

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	C11	1.351114
O1	C15	1.414922
O2	C11	1.200346
O3	C20	1.357482
O3	C23	1.369072
N4	C17	1.148997
C5	C7	1.520089
C5	C9	1.510403
C5	C6	1.489122
C5	C8	1.509165
C6	C7	1.518453
C6	C10	1.485657
C6	H29	1.087897
C7	H30	1.083695
C7	C11	1.471043
C8	H31	1.091549
C8	H32	1.086816
C8	H33	1.091378
C9	H35	1.091834
C9	H36	1.089907
C9	H34	1.090990
C10	C12	1.334128
C10	H37	1.086465
C12	C14	1.498960
C12	C13	1.498425
C13	H39	1.092252
C13	H38	1.093303
C13	H40	1.087000
C14	H41	1.092590
C14	H42	1.092876
C14	H43	1.089221
C15	C17	1.470667
C15	H44	1.094413
C15	C16	1.507967
C16	C19	1.384551
C16	C18	1.389764
C18	H45	1.082291
C18	C20	1.386466
C19	H46	1.082421
C19	C21	1.388698
C20	C22	1.392190
C21	C22	1.381609
C21	H47	1.081599
C22	H48	1.081932
C23	C24	1.388972
C23	C25	1.385378
C24	C26	1.385421
C24	H49	1.082682
C25	H50	1.082026
C25	C27	1.387380
C26	H51	1.081766
C26	C28	1.388035
C27	H52	1.081972
C27	C28	1.386293
C28	H53	1.081563

Total SCF energy

	Value	Units
Total Energy	-1210.08205609	Eh
Nuclear Repulsion	2501.39669814	Eh
Electronic Energy	-3711.47875423	Eh
One Electron Energy	-6613.87600809	Eh
Two Electron Energy	2902.39725386	Eh
Potential Energy	-2414.85623775	Eh
Kinetic Energy	1204.77418166	Eh
Virial Ratio	2.00440570
Dispersion correction	-0.025731151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.72499	-26.09056	0.63443
y	17.05083	-17.31666	-0.26583
z	-3.14975	1.75839	-1.39136
μ [Debye]			3.94515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08205609	Eh
Final Single Point Energy	-1210.10778724
Nuclear Repulsion	2501.39669814	Eh
Dispersion correction	-0.025731151	Eh

Report data

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