Cypermethrin_theta_CONF144_gas

Title:	Cypermethrin_theta_CONF144_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457523
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_CONF144_gas
Cl	1.071909	-5.947636	-1.382530
Cl	3.790867	-5.353500	-2.135978
O	-0.571106	0.069290	-0.964361
O	-1.564971	-1.805288	-0.251555
O	-2.046276	4.339163	1.958212
N	-1.461785	2.256021	-3.278265
C	1.190075	-2.268910	1.165457
C	1.099605	-3.087524	-0.086646
C	0.815512	-1.598010	-0.141808
C	0.155133	-2.504656	2.238493
C	2.544896	-1.907911	1.727368
C	2.282005	-3.619625	-0.773794
C	-0.565710	-1.165314	-0.435654
C	2.360814	-4.813647	-1.349655
C	-1.848004	0.625423	-1.274285
C	-2.448194	1.314376	-0.074102
C	-1.617472	1.543446	-2.391174
C	-1.935463	2.534767	0.353027
C	-3.477868	0.698226	0.620237
C	-2.461836	3.136249	1.487118
C	-4.001814	1.316040	1.747155
C	-3.498066	2.525391	2.186809
C	-0.827927	4.838085	1.582640
C	0.345801	4.163309	1.890778
C	-0.793803	6.060907	0.933129
C	1.562250	4.724250	1.536168
C	0.430698	6.617255	0.592873
C	1.609996	5.950815	0.887780
H	0.211691	-3.705523	-0.152662
H	1.584466	-0.967871	-0.574303
H	-0.802146	-2.832122	1.842834
H	-0.013102	-1.596451	2.819701
H	0.513539	-3.274300	2.923910
H	2.459159	-1.049516	2.395152
H	3.274970	-1.648632	0.961423
H	2.951919	-2.739718	2.304287
H	3.167665	-2.999022	-0.830022
H	-2.527476	-0.156876	-1.625800
H	-1.143534	3.017167	-0.207125
H	-3.861567	-0.258357	0.293108
H	-4.807476	0.844521	2.293535
H	-3.902046	3.009614	3.066057
H	0.307935	3.211546	2.405497
H	-1.719892	6.570345	0.702176
H	2.478992	4.201572	1.774702
H	0.458909	7.573120	0.086985
H	2.562485	6.385073	0.616037

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	1.717058
Cl2	C14	1.718952
O3	C13	1.343059
O3	C15	1.426816
O4	C13	1.200825
O5	C20	1.357064
O5	C23	1.369070
N6	C17	1.148448
C7	C10	1.509333
C7	C11	1.510498
C7	C8	1.498691
C7	C9	1.516359
C8	H29	1.083823
C8	C12	1.467438
C8	C9	1.517367
C9	H30	1.084167
C9	C13	1.476938
C10	H33	1.091148
C10	H32	1.091303
C10	H31	1.086353
C11	H35	1.089452
C11	H36	1.091057
C11	H34	1.090930
C12	C14	1.327974
C12	H37	1.082914
C15	C16	1.508418
C15	H38	1.094183
C15	C17	1.464019
C16	C19	1.386353
C16	C18	1.390930
C18	H39	1.083343
C18	C20	1.387448
C19	C21	1.387861
C19	H40	1.081337
C20	C22	1.391577
C21	C22	1.381878
C21	H41	1.081643
C22	H42	1.082011
C23	C25	1.385035
C23	C24	1.388492
C24	C26	1.385695
C24	H43	1.082692
C25	H44	1.081900
C25	C27	1.387336
C26	C28	1.388218
C26	H45	1.081900
C27	C28	1.386310
C27	H46	1.081849
C28	H47	1.081508

Total SCF energy

	Value	Units
Total Energy	-2050.66180560	Eh
Nuclear Repulsion	2711.64792832	Eh
Electronic Energy	-4762.30973392	Eh
One Electron Energy	-8198.52804597	Eh
Two Electron Energy	3436.21831205	Eh
Potential Energy	-4095.19817080	Eh
Kinetic Energy	2044.53636519	Eh
Virial Ratio	2.00299600
Dispersion correction	-0.023266442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.64280	5.13983	0.49703
y	28.41829	-28.27239	0.14589
z	24.08061	-22.49027	1.59033
μ [Debye]			4.25133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6618056	Eh
Final Single Point Energy	-2050.68507205
Nuclear Repulsion	2711.64792832	Eh
Dispersion correction	-0.023266442	Eh

Report data

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