Cypermethrin_zeta_CONF75_gas

Title:	Cypermethrin_zeta_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458027
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_zeta_CONF75_gas
Cl	-1.591254	0.410934	-1.457755
Cl	-4.405127	0.685358	-0.870193
O	1.579980	1.071963	0.312279
O	1.734115	3.086483	-0.640193
O	1.127883	-3.892750	0.675614
N	2.366141	0.577332	-2.960926
C	-0.765722	3.831559	1.104831
C	-1.270223	3.184199	-0.141037
C	-0.192475	2.497976	0.675959
C	0.040452	5.102221	0.991952
C	-1.630242	3.779295	2.343235
C	-2.609928	2.561805	-0.226568
C	1.129996	2.312346	0.047549
C	-2.832692	1.374146	-0.775169
C	2.734980	0.619125	-0.369005
C	2.991029	-0.793976	0.095401
C	2.517945	0.627754	-1.823427
C	1.918062	-1.675187	0.154965
C	4.265937	-1.206746	0.438107
C	2.126167	-2.977760	0.579178
C	4.465330	-2.521950	0.841965
C	3.406970	-3.406638	0.919939
C	-0.168606	-3.449866	0.584622
C	-0.882167	-3.683451	-0.579453
C	-0.750034	-2.785264	1.654941
C	-2.195393	-3.244384	-0.670645
C	-2.060483	-2.346002	1.549698
C	-2.785542	-2.570991	0.387858
H	-0.911319	3.624619	-1.068311
H	-0.524336	1.644889	1.256285
H	0.732886	5.195074	1.830003
H	-0.630080	5.962465	1.022540
H	0.618677	5.159255	0.074072
H	-2.345826	4.603835	2.346992
H	-1.017395	3.871421	3.240730
H	-2.194051	2.849204	2.423486
H	-3.464334	3.106535	0.157993
H	3.596722	1.259690	-0.153995
H	0.927391	-1.339468	-0.121783
H	5.099612	-0.517548	0.393272
H	5.458332	-2.856538	1.110224
H	3.558959	-4.427580	1.244291
H	-0.409852	-4.199646	-1.405097
H	-0.178209	-2.611286	2.557930
H	-2.754554	-3.419765	-1.580188
H	-2.516802	-1.825127	2.381416
H	-3.803433	-2.215786	0.305401

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	1.713146
Cl2	C14	1.719305
O3	C13	1.345778
O3	C15	1.415357
O4	C13	1.198848
O5	C23	1.373066
O5	C20	1.357600
N6	C17	1.148691
C7	C9	1.513601
C7	C11	1.511215
C7	C8	1.491906
C7	C10	1.509053
C8	C9	1.516550
C8	H29	1.087483
C8	C12	1.479696
C9	C13	1.475902
C9	H30	1.083821
C10	H31	1.091062
C10	H33	1.086324
C10	H32	1.091132
C11	H35	1.090672
C11	H34	1.091760
C11	H36	1.090592
C12	C14	1.327072
C12	H37	1.083802
C15	C16	1.509334
C15	C17	1.470552
C15	H38	1.095058
C16	C18	1.389726
C16	C19	1.383191
C18	C20	1.385626
C18	H39	1.082001
C19	C21	1.390187
C19	H40	1.082598
C20	C22	1.393022
C21	H41	1.081649
C21	C22	1.381622
C22	H42	1.081955
C23	C24	1.385208
C23	C25	1.387565
C24	C26	1.387681
C24	H43	1.082232
C25	C27	1.386111
C25	H44	1.082886
C26	H45	1.081983
C26	C28	1.386421
C27	H46	1.082263
C27	C28	1.387877
C28	H47	1.081236

Total SCF energy

	Value	Units
Total Energy	-2050.65606801	Eh
Nuclear Repulsion	2941.55913638	Eh
Electronic Energy	-4992.21520439	Eh
One Electron Energy	-8658.84627136	Eh
Two Electron Energy	3666.63106697	Eh
Potential Energy	-4095.19852423	Eh
Kinetic Energy	2044.54245623	Eh
Virial Ratio	2.00299021
Dispersion correction	-0.028498529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.13231	-8.64434	-0.51203
y	11.25575	-10.94985	0.30589
z	18.45952	-16.55272	1.90681
μ [Debye]			5.07830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65606801	Eh
Final Single Point Energy	-2050.68456653
Nuclear Repulsion	2941.55913638	Eh
Dispersion correction	-0.028498529	Eh

Report data

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