Cyphenothrin_RR_CONF132_gas

Title:	Cyphenothrin_RR_CONF132_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458361
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_CONF132_gas
O	-1.134949	1.724651	-0.410304
O	-0.447397	1.375885	-2.514566
O	-1.069029	-3.432299	0.052479
N	-4.171355	3.018399	-0.041440
C	1.409473	3.379305	-0.042900
C	1.606077	1.991140	0.486619
C	1.115345	2.192583	-0.940634
C	0.300947	4.224256	0.539061
C	2.612749	4.204896	-0.437278
C	2.932647	1.389942	0.708833
C	-0.211825	1.735943	-1.394362
C	3.292273	0.578383	1.707213
C	2.389024	0.121583	2.812727
C	4.691477	0.043894	1.789543
C	-2.423119	1.191682	-0.697771
C	-2.590855	-0.100523	0.065896
C	-3.401850	2.214517	-0.326072
C	-1.797713	-1.169907	-0.336129
C	-3.438982	-0.227388	1.154203
C	-1.824209	-2.353717	0.384675
C	-3.488444	-1.433520	1.840788
C	-2.678375	-2.491549	1.473494
C	0.170191	-3.266083	-0.502665
C	0.529447	-4.139086	-1.517964
C	1.067305	-2.307623	-0.045946
C	1.795547	-4.053567	-2.076773
C	2.323653	-2.222588	-0.624867
C	2.695388	-3.094256	-1.638223
H	0.831751	1.677075	1.176338
H	1.852823	2.025400	-1.717565
H	-0.111882	4.900824	-0.211232
H	-0.518183	3.641354	0.950047
H	0.703010	4.837515	1.347351
H	2.314505	5.008454	-1.112216
H	3.067741	4.660304	0.443659
H	3.383018	3.626009	-0.944383
H	3.693204	1.634584	-0.026606
H	2.782285	0.435551	3.782671
H	1.371562	0.498126	2.736613
H	2.338022	-0.969916	2.840131
H	4.696719	-1.049310	1.773084
H	5.315505	0.395025	0.968467
H	5.171552	0.341425	2.725115
H	-2.521277	1.008624	-1.772450
H	-1.158294	-1.076739	-1.205958
H	-4.061792	0.598429	1.471405
H	-4.155031	-1.541086	2.685770
H	-2.701022	-3.425714	2.018800
H	-0.180546	-4.880162	-1.860690
H	0.793923	-1.625151	0.748738
H	2.073335	-4.737628	-2.867597
H	3.008334	-1.460929	-0.275373
H	3.677793	-3.024042	-2.084912

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	1.349317
O1	C15	1.423403
O2	C11	1.199997
O3	C20	1.357936
O3	C23	1.368020
N4	C17	1.148642
C5	C7	1.516821
C5	C9	1.511624
C5	C6	1.498681
C5	C8	1.510447
C6	H29	1.083480
C6	C10	1.473298
C6	C7	1.522645
C7	H30	1.084180
C7	C11	1.475049
C8	H31	1.091381
C8	H32	1.086121
C8	H33	1.091363
C9	H34	1.090961
C9	H36	1.088843
C9	H35	1.091084
C10	H37	1.085895
C10	C12	1.335935
C12	C14	1.500076
C12	C13	1.498895
C13	H38	1.092713
C13	H40	1.093034
C13	H39	1.087569
C14	H41	1.093340
C14	H42	1.089436
C14	H43	1.092837
C15	C16	1.510337
C15	C17	1.463648
C15	H44	1.094568
C16	C18	1.390784
C16	C19	1.385578
C18	C20	1.386242
C18	H45	1.083577
C19	C21	1.388740
C19	H46	1.081889
C20	C22	1.390728
C21	H47	1.081621
C21	C22	1.382224
C22	H48	1.081913
C23	C24	1.386373
C23	C25	1.389982
C24	H49	1.082010
C24	C26	1.386575
C25	C27	1.385926
C25	H50	1.082603
C26	C28	1.386477
C26	H51	1.081900
C27	C28	1.387401
C27	H52	1.082155
C28	H53	1.081472

Total SCF energy

	Value	Units
Total Energy	-1210.08069601	Eh
Nuclear Repulsion	2597.13441692	Eh
Electronic Energy	-3807.21511293	Eh
One Electron Energy	-6804.71809794	Eh
Two Electron Energy	2997.50298501	Eh
Potential Energy	-2414.84634686	Eh
Kinetic Energy	1204.76565085	Eh
Virial Ratio	2.00441168
Dispersion correction	-0.029507738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.64145	-27.12322	1.51823
y	10.45952	-11.07182	-0.61229
z	11.22127	-10.49721	0.72406
μ [Debye]			4.54987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08069601	Eh
Final Single Point Energy	-1210.11020374
Nuclear Repulsion	2597.13441692	Eh
Dispersion correction	-0.029507738	Eh

Report data

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