Cypermethrin_beta_CONF18_gas

Title:	Cypermethrin_beta_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457035
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_CONF18_gas
Cl	-1.715191	0.370383	1.555498
Cl	-4.490126	0.578067	0.780536
O	1.459985	-1.563835	-0.172251
O	0.932600	-2.913840	1.537455
O	1.587380	3.426171	-0.078955
N	4.434918	-3.096404	-0.481473
C	-1.555021	-3.612901	-0.258292
C	-1.926864	-2.585913	0.754833
C	-0.710135	-2.358328	-0.116561
C	-1.040927	-4.949542	0.217361
C	-2.357871	-3.699681	-1.534380
C	-3.104967	-1.705123	0.598544
C	0.616338	-2.349265	0.527902
C	-3.100781	-0.420532	0.929138
C	2.737916	-1.304573	0.382292
C	3.134136	0.109460	0.015124
C	3.686768	-2.309961	-0.106696
C	2.163296	1.098906	0.114064
C	4.430225	0.438353	-0.351305
C	2.490297	2.414651	-0.176519
C	4.748651	1.762974	-0.617140
C	3.787216	2.753815	-0.540717
C	0.274206	3.208238	-0.393246
C	-0.682789	3.773515	0.435686
C	-0.103000	2.500166	-1.527979
C	-2.026330	3.632407	0.123952
C	-1.450013	2.358514	-1.820751
C	-2.416418	2.922810	-1.001094
H	-1.688429	-2.844919	1.783580
H	-0.822693	-1.634574	-0.915668
H	-1.879114	-5.636308	0.346287
H	-0.511435	-4.890046	1.164524
H	-0.364968	-5.388849	-0.517839
H	-2.697258	-2.724691	-1.885462
H	-3.239134	-4.327940	-1.390576
H	-1.761243	-4.147523	-2.330066
H	-4.030722	-2.126204	0.224484
H	2.701019	-1.403866	1.472843
H	1.150426	0.849464	0.402349
H	5.192347	-0.324358	-0.440316
H	5.758597	2.020987	-0.905521
H	4.028652	3.784808	-0.762138
H	-0.370440	4.322635	1.314238
H	0.644669	2.066955	-2.179891
H	-2.771633	4.072034	0.773111
H	-1.743525	1.809179	-2.705668
H	-3.464994	2.807151	-1.236307

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	1.713982
Cl2	C14	1.717429
O3	C13	1.348649
O3	C15	1.416984
O4	C13	1.199151
O5	C20	1.359393
O5	C23	1.367735
N6	C17	1.148337
C7	C9	1.519169
C7	C11	1.510132
C7	C10	1.509022
C7	C8	1.489763
C8	C12	1.479238
C8	C9	1.513787
C8	H29	1.087316
C9	H30	1.084002
C9	C13	1.474770
C10	H32	1.086747
C10	H31	1.091250
C10	H33	1.091068
C11	H36	1.090708
C11	H34	1.090435
C11	H35	1.091794
C12	C14	1.326455
C12	H37	1.083629
C15	C17	1.466368
C15	H38	1.095683
C15	C16	1.513701
C16	C19	1.386466
C16	C18	1.389720
C18	H39	1.082236
C18	C20	1.386562
C19	H40	1.081888
C19	C21	1.388050
C20	C22	1.389126
C21	C22	1.382738
C21	H41	1.081538
C22	H42	1.081788
C23	C25	1.389701
C23	C24	1.386545
C24	C26	1.386431
C24	H43	1.082104
C25	H44	1.082437
C25	C27	1.385722
C26	H45	1.081737
C26	C28	1.386155
C27	H46	1.082126
C27	C28	1.387158
C28	H47	1.080839

Total SCF energy

	Value	Units
Total Energy	-2050.65914895	Eh
Nuclear Repulsion	2934.75961343	Eh
Electronic Energy	-4985.41876238	Eh
One Electron Energy	-8644.82046713	Eh
Two Electron Energy	3659.40170475	Eh
Potential Energy	-4095.20296475	Eh
Kinetic Energy	2044.54381580	Eh
Virial Ratio	2.00299105
Dispersion correction	-0.028721706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.23017	-4.64211	-1.41194
y	-13.43514	13.92217	0.48703
z	-11.76139	11.37906	-0.38233
μ [Debye]			3.91879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65914895	Eh
Final Single Point Energy	-2050.68787065
Nuclear Repulsion	2934.75961343	Eh
Dispersion correction	-0.028721706	Eh

Report data

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