Cyphenothrin_RR_CONF135_gas

Title:	Cyphenothrin_RR_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420818
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_CONF135_gas
O	-0.918714	1.812578	0.301969
O	-1.506569	2.556024	-1.721351
O	-0.814867	-3.326853	-0.476840
N	-2.577520	0.969063	3.037743
C	1.513142	3.701164	-0.072927
C	1.871265	2.257599	-0.173222
C	0.750148	2.806835	-1.038060
C	0.867550	4.210169	1.193252
C	2.407660	4.726425	-0.729927
C	3.135118	1.780117	-0.789095
C	-0.660061	2.404232	-0.885411
C	3.299131	0.581459	-1.351077
C	2.198728	-0.428657	-1.466160
C	4.629621	0.145335	-1.884112
C	-2.225768	1.290760	0.468006
C	-2.399696	-0.028800	-0.245017
C	-2.405519	1.120616	1.912447
C	-1.493779	-1.054822	0.000917
C	-3.449679	-0.207415	-1.127990
C	-1.662980	-2.277473	-0.631889
C	-3.605491	-1.433601	-1.758859
C	-2.724586	-2.469218	-1.511427
C	-0.028429	-3.436213	0.636466
C	1.316016	-3.715000	0.443613
C	-0.553890	-3.337537	1.918668
C	2.141158	-3.894328	1.544073
C	0.284173	-3.507164	3.009389
C	1.631808	-3.785058	2.828947
H	1.526087	1.657237	0.663800
H	0.990870	2.971813	-2.081889
H	1.641155	4.551400	1.883628
H	0.215549	5.060750	0.986318
H	0.283153	3.454796	1.712937
H	3.229585	5.002266	-0.065933
H	2.841182	4.367314	-1.663084
H	1.846844	5.634824	-0.955000
H	3.992260	2.444400	-0.729767
H	1.217530	-0.022079	-1.229778
H	2.152022	-0.842303	-2.475929
H	2.375415	-1.270467	-0.791069
H	4.563897	-0.116529	-2.942834
H	5.388762	0.918836	-1.774549
H	4.984637	-0.747884	-1.363978
H	-2.978547	2.003212	0.115220
H	-0.668251	-0.897959	0.684516
H	-4.134870	0.604374	-1.332505
H	-4.422636	-1.582814	-2.451461
H	-2.843942	-3.428471	-1.997261
H	1.703740	-3.800062	-0.563219
H	-1.605783	-3.129614	2.067588
H	3.189218	-4.116286	1.392318
H	-0.124164	-3.424829	4.007728
H	2.278661	-3.919997	3.685026

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	1.417128
O1	C11	1.351602
O2	C11	1.199338
O3	C20	1.358136
O3	C23	1.367441
N4	C17	1.148409
C5	C8	1.509664
C5	C6	1.490702
C5	C9	1.510951
C5	C7	1.521008
C6	H29	1.086365
C6	C10	1.484794
C6	C7	1.518719
C7	C11	1.474476
C7	H30	1.083856
C8	H31	1.091569
C8	H32	1.091520
C8	H33	1.087281
C9	H35	1.089809
C9	H36	1.091037
C9	H34	1.092033
C10	C12	1.333981
C10	H37	1.086041
C12	C13	1.498154
C12	C14	1.498177
C13	H40	1.093440
C13	H38	1.088086
C13	H39	1.092208
C14	H41	1.092605
C14	H43	1.092893
C14	H42	1.089313
C15	C17	1.465493
C15	H44	1.094862
C15	C16	1.509931
C16	C19	1.383477
C16	C18	1.390644
C18	H45	1.083241
C18	C20	1.387064
C19	H46	1.081811
C19	C21	1.387734
C20	C22	1.391891
C21	C22	1.381926
C21	H47	1.081521
C22	H48	1.081872
C23	C25	1.389204
C23	C24	1.386523
C24	C26	1.387094
C24	H49	1.082255
C25	H50	1.082538
C25	C27	1.385928
C26	H51	1.082000
C26	C28	1.386463
C27	H52	1.081757
C27	C28	1.387770
C28	H53	1.081434

Total SCF energy

	Value	Units
Total Energy	-1210.07955065	Eh
Nuclear Repulsion	2578.17965991	Eh
Electronic Energy	-3788.25921056	Eh
One Electron Energy	-6767.22992500	Eh
Two Electron Energy	2978.97071444	Eh
Potential Energy	-2414.85320602	Eh
Kinetic Energy	1204.77365537	Eh
Virial Ratio	2.00440406
Dispersion correction	-0.028950683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.99639	-25.00993	0.98646
y	11.50050	-11.67785	-0.17735
z	-5.56146	4.97485	-0.58661
μ [Debye]			2.95185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07955065	Eh
Final Single Point Energy	-1210.10850133
Nuclear Repulsion	2578.17965991	Eh
Dispersion correction	-0.028950683	Eh

Report data

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