Cyphenothrin_RR_CONF278_gas

Title:	Cyphenothrin_RR_CONF278_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458412
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_CONF278_gas
O	-0.990127	1.641117	1.367349
O	-0.743637	2.501669	-0.683928
O	-0.007273	-2.918368	-0.260099
N	-3.555860	0.604519	3.193522
C	2.262835	1.770167	0.046646
C	2.062737	3.248239	-0.038285
C	1.123003	2.424264	0.816488
C	1.974013	0.932413	-1.176906
C	3.377962	1.205945	0.894345
C	2.982866	4.227399	0.582885
C	-0.270146	2.227286	0.383478
C	2.829722	5.552786	0.561255
C	1.662604	6.249541	-0.068997
C	3.846144	6.459795	1.186336
C	-2.269260	1.167937	0.990013
C	-2.175264	-0.058194	0.106969
C	-2.970137	0.854295	2.237674
C	-1.177222	-0.992747	0.336619
C	-3.082752	-0.241829	-0.924762
C	-1.066720	-2.099256	-0.493170
C	-2.979521	-1.364983	-1.729903
C	-1.971848	-2.294925	-1.530627
C	-0.059083	-4.235422	-0.624608
C	-1.082199	-5.067794	-0.189412
C	0.979387	-4.734639	-1.394722
C	-1.058070	-6.409224	-0.536285
C	0.996806	-6.081325	-1.726210
C	-0.021455	-6.921825	-1.303771
H	1.609609	3.570547	-0.970429
H	1.261272	2.469166	1.890846
H	1.207799	1.363406	-1.816928
H	2.883705	0.834447	-1.772144
H	1.651206	-0.073224	-0.899172
H	3.526878	1.754421	1.823899
H	3.162524	0.169942	1.160353
H	4.321624	1.216413	0.345514
H	3.861948	3.829172	1.079621
H	0.912456	5.568170	-0.464848
H	1.166167	6.894705	0.660045
H	1.991415	6.900421	-0.883120
H	4.264574	7.148683	0.448201
H	3.394532	7.077242	1.966790
H	4.671848	5.906454	1.632062
H	-2.839166	1.946194	0.470731
H	-0.466153	-0.868964	1.143910
H	-3.855013	0.492949	-1.112058
H	-3.678337	-1.509950	-2.542632
H	-1.888335	-3.152297	-2.185075
H	-1.885490	-4.673501	0.420013
H	1.769259	-4.071225	-1.721618
H	-1.853006	-7.059262	-0.195616
H	1.810381	-6.471511	-2.323184
H	-0.006394	-7.970736	-1.566701

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	1.415084
O1	C11	1.352763
O2	C11	1.199515
O3	C23	1.367546
O3	C20	1.359299
N4	C17	1.148523
C5	C9	1.510115
C5	C7	1.523062
C5	C8	1.510738
C5	C6	1.493971
C6	C10	1.480285
C6	H29	1.085403
C6	C7	1.514157
C7	H30	1.084149
C7	C11	1.472128
C8	H33	1.092083
C8	H32	1.091533
C8	H31	1.087413
C9	H34	1.089529
C9	H36	1.091706
C9	H35	1.091089
C10	H37	1.085411
C10	C12	1.334381
C12	C13	1.498282
C12	C14	1.498835
C13	H40	1.092958
C13	H39	1.092789
C13	H38	1.087974
C14	H43	1.089332
C14	H42	1.092842
C14	H41	1.092929
C15	H44	1.095505
C15	C17	1.465011
C15	C16	1.513935
C16	C18	1.386440
C16	C19	1.386263
C18	H45	1.082894
C18	C20	1.387488
C19	H46	1.082296
C19	C21	1.385779
C20	C22	1.390633
C21	H47	1.081613
C21	C22	1.385607
C22	H48	1.081833
C23	C25	1.385898
C23	C24	1.388886
C24	H49	1.082655
C24	C26	1.385762
C25	H50	1.082071
C25	C27	1.386993
C26	H51	1.081909
C26	C28	1.387936
C27	H52	1.081909
C27	C28	1.386272
C28	H53	1.081468

Total SCF energy

	Value	Units
Total Energy	-1210.08165564	Eh
Nuclear Repulsion	2463.13826193	Eh
Electronic Energy	-3673.21991757	Eh
One Electron Energy	-6537.20846083	Eh
Two Electron Energy	2863.98854326	Eh
Potential Energy	-2414.84700527	Eh
Kinetic Energy	1204.76534963	Eh
Virial Ratio	2.00441273
Dispersion correction	-0.026051403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.49604	-24.47304	1.02300
y	20.04136	-20.38875	-0.34740
z	-5.23283	4.04013	-1.19270
μ [Debye]			4.09044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08165564	Eh
Final Single Point Energy	-1210.10770704
Nuclear Repulsion	2463.13826193	Eh
Dispersion correction	-0.026051403	Eh

Report data

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