Cypermethrin_CONF202_gas

Title:	Cypermethrin_CONF202_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456652
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_CONF202_gas
Cl	-2.724399	-5.402493	-1.568938
Cl	-1.924287	-7.338451	0.414753
O	1.392725	-0.977227	0.741511
O	-0.129832	-0.977050	-0.898025
O	0.205770	4.220288	-1.534043
N	4.563041	-0.066432	0.936440
C	-1.878990	-2.248766	1.403536
C	-1.477134	-3.287951	0.397289
C	-0.420821	-2.394850	1.011610
C	-2.693563	-1.074055	0.918355
C	-2.229764	-2.667496	2.811337
C	-1.473586	-4.722165	0.716218
C	0.250749	-1.391794	0.160769
C	-1.974923	-5.683938	-0.049358
C	2.102217	0.052989	0.066335
C	1.514861	1.416533	0.342334
C	3.478042	-0.026931	0.562680
C	1.118212	2.220846	-0.713187
C	1.392618	1.864958	1.652275
C	0.606049	3.486921	-0.460960
C	0.867570	3.122933	1.892149
C	0.472878	3.941062	0.844630
C	0.415285	5.572209	-1.537139
C	-0.623511	6.385209	-1.963009
C	1.640944	6.119934	-1.178562
C	-0.431320	7.757112	-2.033753
C	1.815656	7.492825	-1.244931
C	0.783907	8.317211	-1.670727
H	-1.728795	-3.040758	-0.627796
H	0.216522	-2.835729	1.770016
H	-2.507529	-0.192412	1.534162
H	-3.755241	-1.312823	0.995775
H	-2.488648	-0.809188	-0.115767
H	-1.585718	-3.455181	3.200042
H	-3.257844	-3.029770	2.856431
H	-2.145358	-1.817088	3.489171
H	-1.027358	-5.037456	1.651330
H	2.120268	-0.132616	-1.012362
H	1.197503	1.873867	-1.735752
H	1.712302	1.243023	2.478462
H	0.765444	3.478608	2.908550
H	0.065941	4.923675	1.045051
H	-1.569962	5.941632	-2.242500
H	2.453899	5.482061	-0.855772
H	-1.241871	8.390318	-2.369263
H	2.770678	7.918516	-0.966979
H	0.928263	9.387664	-1.722736

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	1.717571
Cl2	C14	1.719121
O3	C13	1.346565
O3	C15	1.421473
O4	C13	1.199124
O5	C23	1.368063
O5	C20	1.359984
N6	C17	1.148251
C7	C10	1.509595
C7	C11	1.510060
C7	C9	1.516972
C7	C8	1.501308
C8	C12	1.469251
C8	H29	1.084083
C8	C9	1.513544
C9	H30	1.084325
C9	C13	1.476841
C10	H33	1.086993
C10	H31	1.091385
C10	H32	1.090946
C11	H34	1.089190
C11	H35	1.090974
C11	H36	1.090769
C12	H37	1.083034
C12	C14	1.327574
C15	C17	1.464800
C15	C16	1.510104
C15	H38	1.094697
C16	C18	1.385054
C16	C19	1.389955
C18	C20	1.388840
C18	H39	1.082738
C19	H40	1.082398
C19	C21	1.384094
C20	C22	1.388720
C21	H41	1.081668
C21	C22	1.386511
C22	H42	1.082264
C23	C25	1.389540
C23	C24	1.386157
C24	C26	1.387105
C24	H43	1.081964
C25	C27	1.385554
C25	H44	1.082576
C26	H45	1.081901
C26	C28	1.386461
C27	H46	1.081914
C27	C28	1.387595
C28	H47	1.081394

Total SCF energy

	Value	Units
Total Energy	-2050.66106611	Eh
Nuclear Repulsion	2647.01332396	Eh
Electronic Energy	-4697.67439008	Eh
One Electron Energy	-8069.24583287	Eh
Two Electron Energy	3371.57144280	Eh
Potential Energy	-4095.19088297	Eh
Kinetic Energy	2044.52981686	Eh
Virial Ratio	2.00299886
Dispersion correction	-0.022978226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49859	-0.66937	-1.16796
y	41.63186	-40.50590	1.12596
z	11.95221	-11.17099	0.78123
μ [Debye]			4.57681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66106611	Eh
Final Single Point Energy	-2050.68404434
Nuclear Repulsion	2647.01332396	Eh
Dispersion correction	-0.022978226	Eh

Report data

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