Cyphenothrin_RS_CONF12_gas

Title:	Cyphenothrin_RS_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420239
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_CONF12_gas
O	-2.471353	3.508018	0.337183
O	-1.200194	-1.596270	-0.543485
O	-2.504729	-0.664807	1.011662
O	3.476318	0.379557	0.917808
N	0.622532	-4.345573	-0.737863
C	-3.020678	1.526569	-1.023799
C	-4.082942	0.542700	-1.367068
C	-2.640944	0.070658	-1.266552
C	-2.870079	2.149595	0.328605
C	-1.566041	2.548298	0.863345
C	-5.124858	0.118181	-0.360712
C	-4.625876	0.592873	-2.776966
C	-2.152239	-0.733686	-0.134943
C	-1.366820	2.587031	2.355387
C	-0.301575	2.331471	0.072979
C	-0.586770	-2.373353	0.477275
C	0.393119	-1.571507	1.301250
C	0.087274	-3.471785	-0.219327
C	1.493234	-0.990840	0.676990
C	0.177188	-1.402516	2.657782
C	2.387402	-0.243777	1.431217
C	1.080519	-0.654851	3.401434
C	2.180379	-0.076629	2.798555
C	3.834556	0.171369	-0.388871
C	3.691860	1.216997	-1.286353
C	4.371768	-1.043780	-0.789208
C	4.099027	1.044533	-2.601518
C	4.764628	-1.207833	-2.108455
C	4.629814	-0.167178	-3.016925
H	-2.718723	2.190660	-1.827490
H	-2.147340	-0.145189	-2.206628
H	-3.648135	1.908832	1.050659
H	-4.762708	0.064968	0.661221
H	-5.959353	0.821074	-0.385845
H	-5.518125	-0.866159	-0.619418
H	-3.870515	0.908962	-3.497503
H	-5.455966	1.298494	-2.839686
H	-4.994879	-0.385501	-3.088830
H	-2.305570	2.755852	2.882188
H	-0.675561	3.384317	2.634951
H	-0.946439	1.641910	2.701152
H	0.410065	3.134975	0.273391
H	-0.474168	2.300015	-1.001442
H	0.173285	1.395221	0.367754
H	-1.344384	-2.810049	1.136028
H	1.643876	-1.124973	-0.387280
H	-0.692862	-1.837087	3.130854
H	0.921743	-0.517599	4.462628
H	2.885672	0.508988	3.373348
H	3.273973	2.157579	-0.951486
H	4.481633	-1.851507	-0.076720
H	3.995236	1.861331	-3.303380
H	5.180478	-2.154743	-2.425540
H	4.940713	-0.300350	-4.044278

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	1.420387
O1	C9	1.415757
O2	C16	1.422005
O2	C13	1.348090
O3	C13	1.201539
O4	C21	1.355681
O4	C24	1.370798
N5	C18	1.148428
C6	H30	1.085409
C6	C9	1.496609
C6	C8	1.524075
C6	C7	1.488031
C7	C12	1.511657
C7	C11	1.509489
C7	C8	1.520620
C8	H31	1.083503
C8	C13	1.471849
C9	C10	1.464727
C9	H32	1.088439
C10	C14	1.505782
C10	C15	1.506840
C11	H33	1.085510
C11	H35	1.091106
C11	H34	1.091363
C12	H36	1.090714
C12	H37	1.091276
C12	H38	1.091164
C14	H40	1.091632
C14	H41	1.090655
C14	H39	1.089620
C15	H43	1.088650
C15	H42	1.091886
C15	H44	1.090389
C16	H45	1.094823
C16	C18	1.464972
C16	C17	1.510654
C17	C20	1.383966
C17	C19	1.391807
C19	C21	1.387983
C19	H46	1.083215
C20	C22	1.388535
C20	H47	1.081497
C21	C23	1.392986
C22	H48	1.081749
C22	C23	1.381121
C23	H49	1.082022
C24	C25	1.385343
C24	C26	1.387607
C25	H50	1.082340
C25	C27	1.387511
C26	C28	1.386241
C26	H51	1.082651
C27	H52	1.081916
C27	C29	1.386557
C28	H53	1.081717
C28	C29	1.387968
C29	H54	1.081595

Total SCF energy

	Value	Units
Total Energy	-1285.30213673	Eh
Nuclear Repulsion	2794.45960300	Eh
Electronic Energy	-4079.76173974	Eh
One Electron Energy	-7302.62128582	Eh
Two Electron Energy	3222.85954608	Eh
Potential Energy	-2565.04821737	Eh
Kinetic Energy	1279.74608064	Eh
Virial Ratio	2.00434153
Dispersion correction	-0.031646059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.91950	16.72232	-0.19718
y	13.98411	-13.57264	0.41148
z	-3.80386	3.70184	-0.10203
μ [Debye]			1.18841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.30213673	Eh
Final Single Point Energy	-1285.33378279
Nuclear Repulsion	2794.459603	Eh
Dispersion correction	-0.031646059	Eh

Report data

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