Cypermethrin_theta_CONF22_gas

Title:	Cypermethrin_theta_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457558
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_CONF22_gas
Cl	2.691941	0.517006	0.893777
Cl	4.521451	-1.184287	2.341674
O	-1.644170	-1.419329	0.278180
O	-2.301354	-3.308536	1.276420
O	-0.786228	3.451032	0.055657
N	-4.202783	-2.111648	-1.780420
C	0.728348	-3.257376	-0.594339
C	1.117380	-2.133577	0.322126
C	-0.011618	-3.064495	0.714957
C	0.073135	-2.898524	-1.906939
C	1.594670	-4.490338	-0.691298
C	2.354707	-2.145492	1.112225
C	-1.426408	-2.645747	0.799189
C	3.082015	-1.074647	1.407259
C	-2.977351	-0.964351	0.228904
C	-2.994570	0.541814	0.067048
C	-3.664984	-1.614671	-0.895768
C	-1.828448	1.287902	0.115185
C	-4.223668	1.173004	-0.091985
C	-1.899373	2.671156	-0.018893
C	-4.279305	2.550311	-0.205756
C	-3.118344	3.307945	-0.178658
C	0.335879	3.128324	-0.650981
C	1.548374	3.545339	-0.117332
C	0.295146	2.468839	-1.873334
C	2.721623	3.304159	-0.813944
C	1.480108	2.222793	-2.551240
C	2.695895	2.636343	-2.029839
H	0.813799	-1.153537	-0.023649
H	0.215523	-3.809262	1.469482
H	0.833995	-2.818201	-2.684709
H	-0.459528	-1.951211	-1.877475
H	-0.633415	-3.671413	-2.213559
H	2.439440	-4.312125	-1.358557
H	1.019831	-5.324123	-1.096174
H	1.993524	-4.811915	0.269979
H	2.708970	-3.092892	1.499174
H	-3.509847	-1.240653	1.145591
H	-0.866293	0.816327	0.260741
H	-5.136906	0.592116	-0.134130
H	-5.235256	3.040617	-0.329568
H	-3.151893	4.384622	-0.277150
H	1.562983	4.060910	0.833829
H	-0.647401	2.156227	-2.303454
H	3.663685	3.631786	-0.394654
H	1.444919	1.709597	-3.503101
H	3.614899	2.440030	-2.564510

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	1.717318
Cl2	C14	1.719630
O3	C15	1.409541
O3	C13	1.350175
O4	C13	1.196900
O5	C20	1.361197
O5	C23	1.364772
N6	C17	1.148400
C7	C11	1.510003
C7	C8	1.501392
C7	C10	1.510297
C7	C9	1.516248
C8	H29	1.082682
C8	C12	1.468120
C8	C9	1.515111
C9	H30	1.084241
C9	C13	1.477862
C10	H33	1.091140
C10	H32	1.087198
C10	H31	1.091002
C11	H35	1.090670
C11	H34	1.091160
C11	H36	1.089289
C12	C14	1.327679
C12	H37	1.082958
C15	C16	1.514935
C15	H38	1.095541
C15	C17	1.469912
C16	C18	1.385209
C16	C19	1.390818
C18	H39	1.081347
C18	C20	1.391546
C19	H40	1.083149
C19	C21	1.383117
C20	C22	1.384527
C21	H41	1.081467
C21	C22	1.386569
C22	H42	1.081693
C23	C24	1.388822
C23	C25	1.389506
C24	C26	1.385622
C24	H43	1.082005
C25	C27	1.387166
C25	H44	1.082185
C26	H45	1.081954
C26	C28	1.387458
C27	C28	1.386009
C27	H46	1.081965
C28	H47	1.081194

Total SCF energy

	Value	Units
Total Energy	-2050.65759594	Eh
Nuclear Repulsion	2901.74633422	Eh
Electronic Energy	-4952.40393016	Eh
One Electron Energy	-8578.49668566	Eh
Two Electron Energy	3626.09275550	Eh
Potential Energy	-4095.19418913	Eh
Kinetic Energy	2044.53659319	Eh
Virial Ratio	2.00299383
Dispersion correction	-0.027459238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.91127	10.77859	0.86732
y	-6.87137	7.30876	0.43738
z	-17.07457	17.06318	-0.01139
μ [Debye]			2.46918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65759594	Eh
Final Single Point Energy	-2050.68505518
Nuclear Repulsion	2901.74633422	Eh
Dispersion correction	-0.027459238	Eh

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