Cyphenothrin_RR_CONF100_gas

Title:	Cyphenothrin_RR_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458346
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_CONF100_gas
O	-0.911305	0.749167	1.473975
O	-0.978080	2.413448	-0.017086
O	-1.879716	-3.276448	-1.623484
N	-3.121322	-0.675384	3.476378
C	2.009397	1.515713	-0.444270
C	1.962825	2.790074	0.343714
C	1.130490	1.612541	0.792866
C	1.393484	1.488958	-1.821490
C	3.221638	0.625393	-0.321806
C	3.091860	3.240550	1.187396
C	-0.337484	1.672979	0.676976
C	3.814977	4.346676	1.003116
C	3.600482	5.314577	-0.120700
C	4.931406	4.706253	1.936917
C	-2.318141	0.609247	1.346788
C	-2.690041	-0.145201	0.092059
C	-2.751960	-0.114608	2.544587
C	-2.083644	-1.369269	-0.162072
C	-3.612728	0.383990	-0.794002
C	-2.408747	-2.062126	-1.318543
C	-3.942087	-0.327703	-1.939000
C	-3.342220	-1.543533	-2.209646
C	-0.640568	-3.606719	-1.145249
C	0.476859	-2.851096	-1.477172
C	-0.519302	-4.742625	-0.361941
C	1.723068	-3.246482	-1.019067
C	0.735142	-5.130786	0.086427
C	1.858007	-4.384528	-0.235924
H	1.381160	3.577511	-0.124386
H	1.489832	1.059079	1.653695
H	1.022997	0.490070	-2.063054
H	0.566458	2.185182	-1.935211
H	2.150630	1.746120	-2.564445
H	2.967079	-0.402514	-0.585869
H	4.009219	0.962239	-0.997950
H	3.639562	0.612561	0.683628
H	3.345757	2.606429	2.032310
H	3.389790	6.315864	0.263600
H	4.505560	5.399688	-0.727577
H	2.787508	5.035292	-0.787105
H	4.752558	5.676927	2.406671
H	5.059094	3.970392	2.730307
H	5.880114	4.790983	1.400566
H	-2.809283	1.587898	1.346777
H	-1.368261	-1.779691	0.540304
H	-4.062855	1.348826	-0.601481
H	-4.660727	0.078682	-2.637708
H	-3.587544	-2.097618	-3.105919
H	0.372493	-1.968244	-2.095617
H	-1.401758	-5.317036	-0.113106
H	2.596540	-2.665081	-1.284242
H	0.830497	-6.018668	0.697098
H	2.833925	-4.689215	0.116749

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	1.419486
O1	C11	1.348298
O2	C11	1.200158
O3	C23	1.368677
O3	C20	1.359206
N4	C17	1.148535
C5	C7	1.520644
C5	C9	1.509038
C5	C8	1.508907
C5	C6	1.499028
C6	H29	1.085131
C6	C10	1.479678
C6	C7	1.510332
C7	H30	1.084654
C7	C11	1.473781
C8	H31	1.092424
C8	H33	1.091506
C8	H32	1.087029
C9	H36	1.088909
C9	H35	1.091293
C9	H34	1.091386
C10	H37	1.086486
C10	C12	1.334306
C12	C14	1.499231
C12	C13	1.498600
C13	H38	1.093002
C13	H39	1.093028
C13	H40	1.087668
C14	H43	1.093114
C14	H42	1.089616
C14	H41	1.093098
C15	C16	1.510578
C15	H44	1.094979
C15	C17	1.465226
C16	C19	1.384377
C16	C18	1.389476
C18	H45	1.083306
C18	C20	1.386783
C19	H46	1.081937
C19	C21	1.387806
C20	C22	1.390818
C21	H47	1.081566
C21	C22	1.382509
C22	H48	1.081896
C23	C25	1.385121
C23	C24	1.389166
C24	H49	1.082956
C24	C26	1.385362
C25	C27	1.387564
C25	H50	1.081941
C26	H51	1.082265
C26	C28	1.388045
C27	H52	1.081825
C27	C28	1.386231
C28	H53	1.081494

Total SCF energy

	Value	Units
Total Energy	-1210.08248831	Eh
Nuclear Repulsion	2521.74670895	Eh
Electronic Energy	-3731.82919726	Eh
One Electron Energy	-6654.26618121	Eh
Two Electron Energy	2922.43698395	Eh
Potential Energy	-2414.85792100	Eh
Kinetic Energy	1204.77543269	Eh
Virial Ratio	2.00440502
Dispersion correction	-0.027163468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.68356	-32.28534	1.39821
y	21.31057	-20.87771	0.43286
z	-5.37172	4.30285	-1.06888
μ [Debye]			4.60681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08248831	Eh
Final Single Point Energy	-1210.10965178
Nuclear Repulsion	2521.74670895	Eh
Dispersion correction	-0.027163468	Eh

Report data

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