Cypermethrin_beta_CONF288_gas

Title:	Cypermethrin_beta_CONF288_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457081
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_beta_CONF288_gas
Cl	-3.400563	-1.475485	2.347855
Cl	-5.138802	-0.958292	0.105075
O	1.727935	-1.780414	-1.264386
O	1.391235	-2.409833	0.855797
O	1.738968	3.394066	-1.173580
N	4.414317	-1.169000	-3.093006
C	-0.971895	-4.038368	-0.413169
C	-1.494479	-2.776088	0.205179
C	-0.337558	-2.710244	-0.775166
C	-0.256724	-5.018421	0.484893
C	-1.754852	-4.714258	-1.514197
C	-2.784179	-2.187268	-0.175894
C	0.989435	-2.303281	-0.270026
C	-3.649347	-1.617857	0.654721
C	3.004489	-1.266420	-0.895534
C	2.887544	0.094063	-0.253763
C	3.780820	-1.213490	-2.136267
C	2.363067	1.151081	-0.984663
C	3.253401	0.270539	1.072014
C	2.216231	2.393661	-0.388050
C	3.109689	1.519498	1.656104
C	2.593920	2.584896	0.937595
C	1.025671	4.417286	-0.612276
C	1.405927	5.714708	-0.916149
C	-0.081007	4.171077	0.190564
C	0.665849	6.775989	-0.415634
C	-0.805068	5.240614	0.692562
C	-0.436997	6.544661	0.392134
H	-1.204781	-2.629667	1.239385
H	-0.564024	-2.348293	-1.771663
H	0.475895	-5.597362	-0.080197
H	-0.979988	-5.720544	0.902089
H	0.258733	-4.540628	1.313372
H	-2.559376	-5.320112	-1.094595
H	-1.103697	-5.374985	-2.087770
H	-2.201683	-4.013559	-2.218573
H	-3.067229	-2.207796	-1.221054
H	3.512717	-1.954410	-0.212527
H	2.073453	1.025353	-2.021178
H	3.635891	-0.561353	1.647779
H	3.399963	1.667577	2.687518
H	2.491589	3.555304	1.405149
H	2.269226	5.885247	-1.545868
H	-0.377119	3.154410	0.416376
H	0.959384	7.789208	-0.656101
H	-1.668145	5.050429	1.316677
H	-1.009150	7.374924	0.783054

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.717226
Cl2	C14	1.719190
O3	C13	1.344442
O3	C15	1.424722
O4	C13	1.200114
O5	C23	1.367784
O5	C20	1.358546
N6	C17	1.148324
C7	C10	1.509466
C7	C8	1.499600
C7	C11	1.510666
C7	C9	1.515697
C8	H29	1.083949
C8	C9	1.517853
C8	C12	1.468078
C9	H30	1.084113
C9	C13	1.477056
C10	H31	1.091435
C10	H32	1.090935
C10	H33	1.086444
C11	H35	1.090664
C11	H36	1.089396
C11	H34	1.091047
C12	H37	1.083004
C12	C14	1.327654
C15	C17	1.464551
C15	C16	1.508794
C15	H38	1.094589
C16	C18	1.388012
C16	C19	1.386607
C18	C20	1.386186
C18	H39	1.083535
C19	H40	1.081595
C19	C21	1.386259
C20	C22	1.391601
C21	C22	1.384683
C21	H41	1.081666
C22	H42	1.082021
C23	C24	1.385726
C23	C25	1.389211
C24	C26	1.387281
C24	H43	1.082088
C25	H44	1.082721
C25	C27	1.385704
C26	H45	1.081943
C26	C28	1.386460
C27	H46	1.081939
C27	C28	1.387902
C28	H47	1.081441

Total SCF energy

	Value	Units
Total Energy	-2050.66136488	Eh
Nuclear Repulsion	2723.28294623	Eh
Electronic Energy	-4773.94431111	Eh
One Electron Energy	-8221.87461881	Eh
Two Electron Energy	3447.93030770	Eh
Potential Energy	-4095.19650738	Eh
Kinetic Energy	2044.53514250	Eh
Virial Ratio	2.00299639
Dispersion correction	-0.022870679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.97286	-15.76711	-0.79425
y	-2.54886	2.51575	-0.03311
z	-3.56286	4.38918	0.82632
μ [Debye]			2.91448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66136488	Eh
Final Single Point Energy	-2050.68423556
Nuclear Repulsion	2723.28294623	Eh
Dispersion correction	-0.022870679	Eh

Report data

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