Cyphenothrin_RS_CONF17_gas

Title:	Cyphenothrin_RS_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413419
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF17_gas
O	-2.498887	3.479760	0.587761
O	-1.189231	-1.546832	-0.645671
O	-2.513529	-0.728468	0.954603
O	3.491696	0.315360	0.922383
N	0.613486	-4.305086	-0.973338
C	-3.014684	1.596504	-0.918536
C	-4.075121	0.640754	-1.338551
C	-2.633076	0.162325	-1.266592
C	-2.867677	2.117238	0.476542
C	-1.568121	2.502909	1.031829
C	-5.123422	0.142381	-0.373441
C	-4.611586	0.800372	-2.743005
C	-2.149487	-0.717223	-0.190448
C	-1.356219	2.429169	2.520790
C	-0.305555	2.377974	0.218441
C	-0.586062	-2.385305	0.331926
C	0.397677	-1.636559	1.199749
C	0.080539	-3.452901	-0.417649
C	1.497320	-1.022745	0.607232
C	0.188303	-1.551122	2.565143
C	2.399687	-0.329669	1.401881
C	1.098827	-0.854962	3.349168
C	2.199583	-0.246821	2.778049
C	3.841777	0.180015	-0.396405
C	3.701141	1.276177	-1.231821
C	4.366829	-1.014320	-0.869089
C	4.098890	1.175979	-2.557411
C	4.750073	-1.105887	-2.198152
C	4.617684	-0.013834	-3.044738
H	-2.711466	2.318084	-1.670365
H	-2.134178	0.014986	-2.217017
H	-3.634107	1.805002	1.183279
H	-4.766215	0.004492	0.642142
H	-5.953937	0.849897	-0.344633
H	-5.521475	-0.815055	-0.713102
H	-3.850627	1.162733	-3.435249
H	-5.434744	1.516701	-2.754992
H	-4.988304	-0.148221	-3.128568
H	-2.294496	2.529208	3.065682
H	-0.683975	3.220166	2.858442
H	-0.908116	1.471054	2.787249
H	-0.486039	2.437521	-0.853457
H	0.188751	1.428209	0.426776
H	0.393037	3.174124	0.483380
H	-1.349471	-2.849646	0.964406
H	1.642347	-1.091576	-0.464007
H	-0.681454	-2.011031	3.014542
H	0.945572	-0.783051	4.417627
H	2.911222	0.297218	3.384931
H	3.292438	2.199016	-0.841022
H	4.473835	-1.862609	-0.204853
H	3.997291	2.032236	-3.210996
H	5.155906	-2.036398	-2.571789
H	4.921143	-0.090318	-4.080148

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	C10	1.420479
O1	C9	1.415924
O2	C16	1.422162
O2	C13	1.348173
O3	C13	1.201580
O4	C24	1.371159
O4	C21	1.355900
N5	C18	1.148496
C6	H30	1.085295
C6	C9	1.496335
C6	C8	1.524348
C6	C7	1.488085
C7	C12	1.511874
C7	C11	1.509552
C7	C8	1.521041
C8	H31	1.083474
C8	C13	1.471580
C9	C10	1.464900
C9	H32	1.088294
C10	C14	1.505771
C10	C15	1.507077
C11	H33	1.085366
C11	H35	1.091100
C11	H34	1.091405
C12	H36	1.090672
C12	H37	1.091265
C12	H38	1.091056
C14	H40	1.091603
C14	H41	1.090771
C14	H39	1.089623
C15	H42	1.088616
C15	H44	1.091823
C15	H43	1.090777
C16	H45	1.094731
C16	C17	1.510457
C16	C18	1.464917
C17	C20	1.383993
C17	C19	1.391783
C19	C21	1.387836
C19	H46	1.083201
C20	C22	1.388664
C20	H47	1.081644
C21	C23	1.393106
C22	C23	1.381187
C22	H48	1.081787
C23	H49	1.081995
C24	C25	1.385377
C24	C26	1.387640
C25	C27	1.387600
C25	H50	1.082309
C26	H51	1.082707
C26	C28	1.386243
C27	C29	1.386467
C27	H52	1.081976
C28	H53	1.081737
C28	C29	1.388097
C29	H54	1.081670

Total SCF energy

	Value	Units
Total Energy	-1285.30233093	Eh
Nuclear Repulsion	2792.84391667	Eh
Electronic Energy	-4078.14624760	Eh
One Electron Energy	-7299.38152841	Eh
Two Electron Energy	3221.23528081	Eh
Potential Energy	-2565.04466622	Eh
Kinetic Energy	1279.74233529	Eh
Virial Ratio	2.00434462
Dispersion correction	-0.031521517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.85635	16.68065	-0.17569
y	14.35312	-13.91547	0.43765
z	-3.00185	2.89959	-0.10226
μ [Debye]			1.22657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.30233093	Eh
Final Single Point Energy	-1285.33385244
Nuclear Repulsion	2792.84391667	Eh
Dispersion correction	-0.031521517	Eh

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