Cypermethrin_theta_CONF340_gas

Title:	Cypermethrin_theta_CONF340_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457592
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_theta_CONF340_gas
Cl	1.074340	-4.413483	-2.199259
Cl	3.572846	-5.459748	-1.199040
O	-0.924550	-0.434611	-1.375637
O	-1.898140	-2.113236	-0.260596
O	-1.654589	3.128803	2.254372
N	-1.919856	1.848089	-3.558370
C	0.868499	-1.782643	1.284065
C	0.767081	-3.098799	0.582340
C	0.481037	-1.839776	-0.186531
C	-0.161035	-1.434053	2.331109
C	2.233074	-1.203014	1.566552
C	1.969705	-3.902109	0.271243
C	-0.903830	-1.530345	-0.590217
C	2.178166	-4.507086	-0.890204
C	-2.204776	0.128858	-1.611152
C	-2.744560	0.820214	-0.379364
C	-2.024488	1.087146	-2.704386
C	-1.905083	1.661783	0.344559
C	-4.052997	0.612391	0.015342
C	-2.394812	2.299481	1.474556
C	-4.533679	1.266777	1.142309
C	-3.715445	2.104986	1.873128
C	-0.337272	3.347179	1.945554
C	0.006016	4.297019	0.995370
C	0.639497	2.634952	2.623741
C	1.345475	4.532194	0.724552
C	1.976726	2.882553	2.348876
C	2.333012	3.826546	1.397099
H	-0.117084	-3.685045	0.821632
H	1.242701	-1.488905	-0.873644
H	-1.125726	-1.903798	2.153495
H	-0.319703	-0.354991	2.373201
H	0.188287	-1.758279	3.312923
H	2.962473	-1.451450	0.795212
H	2.619146	-1.569655	2.520018
H	2.175557	-0.114904	1.626870
H	2.716125	-4.037236	1.045329
H	-2.913856	-0.635872	-1.945298
H	-0.882559	1.813555	0.022734
H	-4.692487	-0.060661	-0.540278
H	-5.555447	1.110742	1.460899
H	-4.083377	2.610151	2.756327
H	-0.768447	4.847576	0.476926
H	0.351870	1.906525	3.371125
H	1.616686	5.272756	-0.015791
H	2.741971	2.336005	2.884562
H	3.376117	4.016915	1.184108

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	1.714881
Cl2	C14	1.716996
O3	C15	1.418430
O3	C13	1.348313
O4	C13	1.198776
O5	C20	1.357873
O5	C23	1.370540
N6	C17	1.148595
C7	C8	1.494982
C7	C9	1.521855
C7	C11	1.509249
C7	C10	1.509224
C8	H29	1.087517
C8	C12	1.479322
C8	C9	1.502705
C9	H30	1.084143
C9	C13	1.475319
C10	H31	1.087583
C10	H32	1.091477
C10	H33	1.091379
C11	H34	1.090279
C11	H36	1.091297
C11	H35	1.092051
C12	H37	1.083795
C12	C14	1.326051
C15	C17	1.464916
C15	C16	1.512165
C15	H38	1.095107
C16	C19	1.382386
C16	C18	1.391770
C18	H39	1.082664
C18	C20	1.386862
C19	H40	1.081970
C19	C21	1.389004
C20	C22	1.393111
C21	H41	1.081599
C21	C22	1.380651
C22	H42	1.081946
C23	C25	1.386103
C23	C24	1.386684
C24	C26	1.386651
C24	H43	1.082446
C25	C27	1.387458
C25	H44	1.082552
C26	H45	1.081709
C26	C28	1.387620
C27	H46	1.082254
C27	C28	1.387062
C28	H47	1.081514

Total SCF energy

	Value	Units
Total Energy	-2050.65835374	Eh
Nuclear Repulsion	2848.31284634	Eh
Electronic Energy	-4898.97120009	Eh
One Electron Energy	-8471.85537626	Eh
Two Electron Energy	3572.88417617	Eh
Potential Energy	-4095.19980051	Eh
Kinetic Energy	2044.54144677	Eh
Virial Ratio	2.00299182
Dispersion correction	-0.027792932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.69120	5.25096	0.55975
y	25.58844	-25.59581	-0.00737
z	25.14421	-23.47401	1.67020
μ [Debye]			4.47742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65835374	Eh
Final Single Point Energy	-2050.68614668
Nuclear Repulsion	2848.31284634	Eh
Dispersion correction	-0.027792932	Eh

Report data

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