Cypermethrin_theta_CONF49_gas

Title:	Cypermethrin_theta_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457604
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_CONF49_gas
Cl	4.346670	-2.574218	0.683401
Cl	3.950468	-5.420311	0.432987
O	-1.947344	-1.267301	0.495783
O	-0.055164	-0.079403	0.638014
O	-1.820478	4.395729	-0.484225
N	-4.938669	-1.165748	1.897399
C	0.672908	-2.024235	-1.752505
C	1.453958	-2.344762	-0.510728
C	-0.050150	-2.219710	-0.433808
C	0.826204	-0.643119	-2.342970
C	0.444452	-3.092116	-2.795485
C	2.081962	-3.653837	-0.292782
C	-0.634232	-1.070183	0.287010
C	3.297395	-3.846818	0.205013
C	-2.661810	-0.180809	1.078158
C	-2.873671	0.936417	0.085107
C	-3.934352	-0.747049	1.530138
C	-2.252035	2.155507	0.302131
C	-3.639004	0.723608	-1.054168
C	-2.385633	3.170796	-0.636931
C	-3.777493	1.748616	-1.975760
C	-3.149461	2.967504	-1.778442
C	-0.676042	4.537495	0.253547
C	-0.641991	5.555179	1.193826
C	0.435046	3.730901	0.041042
C	0.517472	5.771161	1.923584
C	1.582866	3.950253	0.785545
C	1.631104	4.968978	1.726721
H	1.989327	-1.501736	-0.089664
H	-0.623695	-3.136881	-0.355950
H	-0.094158	-0.327732	-2.838275
H	1.619240	-0.652948	-3.092121
H	1.083052	0.109192	-1.601106
H	-0.411328	-2.831804	-3.419984
H	0.243885	-4.073810	-2.367889
H	1.315640	-3.185808	-3.445652
H	1.520344	-4.543391	-0.549794
H	-2.131607	0.198738	1.957634
H	-1.649400	2.301981	1.188904
H	-4.129866	-0.227152	-1.218888
H	-4.376453	1.597217	-2.863655
H	-3.249094	3.766733	-2.500936
H	-1.517244	6.173412	1.344501
H	0.404259	2.933202	-0.690193
H	0.544389	6.567734	2.655354
H	2.445470	3.317305	0.625528
H	2.531171	5.135522	2.302678

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	1.717365
Cl2	C14	1.718824
O3	C13	1.344137
O3	C15	1.424811
O4	C13	1.200070
O5	C23	1.368992
O5	C20	1.357638
N6	C17	1.148409
C7	C8	1.501595
C7	C11	1.510089
C7	C9	1.516570
C7	C10	1.509844
C8	H29	1.083793
C8	C9	1.511256
C8	C12	1.468185
C9	C13	1.477208
C9	H30	1.084536
C10	H33	1.087338
C10	H32	1.090977
C10	H31	1.091724
C11	H35	1.089398
C11	H36	1.091084
C11	H34	1.090927
C12	C14	1.327524
C12	H37	1.082948
C15	C16	1.509712
C15	H38	1.094828
C15	C17	1.464335
C16	C18	1.385536
C16	C19	1.388874
C18	H39	1.082123
C18	C20	1.389423
C19	H40	1.082600
C19	C21	1.385335
C20	C22	1.388455
C21	H41	1.081680
C21	C22	1.385297
C22	H42	1.081985
C23	C24	1.385989
C23	C25	1.389341
C24	H43	1.082120
C24	C26	1.386921
C25	H44	1.082578
C25	C27	1.385601
C26	H45	1.082008
C26	C28	1.386517
C27	H46	1.081811
C27	C28	1.387782
C28	H47	1.081473

Total SCF energy

	Value	Units
Total Energy	-2050.66088472	Eh
Nuclear Repulsion	2759.34496202	Eh
Electronic Energy	-4810.00584674	Eh
One Electron Energy	-8293.83248154	Eh
Two Electron Energy	3483.82663480	Eh
Potential Energy	-4095.19850902	Eh
Kinetic Energy	2044.53762431	Eh
Virial Ratio	2.00299494
Dispersion correction	-0.024714146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.22297	15.93149	0.70852
y	21.46294	-21.14917	0.31377
z	-15.93203	14.78232	-1.14971
μ [Debye]			3.52411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66088472	Eh
Final Single Point Energy	-2050.68559886
Nuclear Repulsion	2759.34496202	Eh
Dispersion correction	-0.024714146	Eh

Report data

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