Cypermethrin_CONF54_gas

Title:	Cypermethrin_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456720
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_CONF54_gas
Cl	-0.805753	-4.326843	1.419650
Cl	-3.617631	-4.936820	1.671371
O	1.165327	-0.468859	0.924047
O	1.233629	-1.599634	-1.010719
O	1.490123	4.002489	-1.445192
N	3.415273	-0.128153	3.331587
C	-1.835727	-0.804116	-0.972836
C	-1.648944	-2.254330	-0.680242
C	-0.855800	-1.241356	0.107070
C	-1.331836	-0.259688	-2.286572
C	-3.074695	-0.103689	-0.469233
C	-2.685381	-3.059790	0.002901
C	0.602165	-1.155109	-0.094436
C	-2.407766	-3.984652	0.912296
C	2.557667	-0.249758	0.865183
C	2.934781	1.022459	0.128464
C	3.017089	-0.180552	2.255562
C	1.966508	1.919982	-0.297057
C	4.279934	1.272952	-0.097053
C	2.358845	3.078215	-0.959264
C	4.656088	2.436087	-0.749084
C	3.704963	3.341803	-1.181130
C	0.147848	3.905549	-1.204836
C	-0.692473	3.674027	-2.282870
C	-0.369046	4.098778	0.069447
C	-2.065205	3.644738	-2.084332
C	-1.741902	4.055927	0.257585
C	-2.593496	3.830587	-0.815582
H	-1.060410	-2.801792	-1.412615
H	-1.179962	-1.049784	1.123556
H	-1.063085	0.793826	-2.191370
H	-2.120756	-0.330660	-3.037557
H	-0.466362	-0.797939	-2.665241
H	-3.896164	-0.219056	-1.179450
H	-2.884167	0.964506	-0.355583
H	-3.412128	-0.485286	0.494940
H	-3.724571	-2.916719	-0.268649
H	3.059999	-1.098079	0.386584
H	0.919067	1.723696	-0.115010
H	5.033440	0.571616	0.239358
H	5.703809	2.639446	-0.924440
H	3.992795	4.249019	-1.695377
H	-0.269750	3.533086	-3.269030
H	0.295352	4.289646	0.902618
H	-2.722002	3.472253	-2.926627
H	-2.147457	4.210228	1.248584
H	-3.664340	3.809540	-0.663847

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	1.714919
Cl2	C14	1.716564
O3	C15	1.410702
O3	C13	1.351073
O4	C13	1.198300
O5	C20	1.358340
O5	C23	1.367066
N6	C17	1.148532
C7	C9	1.522377
C7	C8	1.491181
C7	C10	1.508711
C7	C11	1.509720
C8	C9	1.508328
C8	H29	1.087408
C8	C12	1.479747
C9	H30	1.083986
C9	C13	1.474349
C10	H32	1.091517
C10	H31	1.091413
C10	H33	1.087267
C11	H35	1.090989
C11	H34	1.092030
C11	H36	1.090462
C12	H37	1.083570
C12	C14	1.326438
C15	C17	1.465951
C15	H38	1.095921
C15	C16	1.517731
C16	C19	1.386738
C16	C18	1.387144
C18	H39	1.081111
C18	C20	1.390665
C19	H40	1.082966
C19	C21	1.385467
C20	C22	1.389510
C21	H41	1.081584
C21	C22	1.382615
C22	H42	1.081822
C23	C24	1.386326
C23	C25	1.388637
C24	H43	1.082160
C24	C26	1.387324
C25	H44	1.082603
C25	C27	1.386350
C26	C28	1.386852
C26	H45	1.081940
C27	C28	1.388408
C27	H46	1.081833
C28	H47	1.081746

Total SCF energy

	Value	Units
Total Energy	-2050.65864602	Eh
Nuclear Repulsion	2846.54442310	Eh
Electronic Energy	-4897.20306912	Eh
One Electron Energy	-8468.15864831	Eh
Two Electron Energy	3570.95557920	Eh
Potential Energy	-4095.18579326	Eh
Kinetic Energy	2044.52714725	Eh
Virial Ratio	2.00299898
Dispersion correction	-0.027720742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.09754	1.81085	-1.28668
y	31.83751	-30.99324	0.84428
z	-19.46441	18.09216	-1.37224
μ [Debye]			5.24092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65864602	Eh
Final Single Point Energy	-2050.68636676
Nuclear Repulsion	2846.5444231	Eh
Dispersion correction	-0.027720742	Eh

Report data

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