Cypermethrin_theta_CONF230_gas

Title:	Cypermethrin_theta_CONF230_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457563
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_CONF230_gas
Cl	2.091450	-5.559090	1.183136
Cl	2.541776	-6.522658	-1.497578
O	-1.461890	-0.712350	-0.971966
O	-0.663377	-1.156240	1.075389
O	-1.179148	3.811461	2.026048
N	-4.613690	-0.822916	-1.944460
C	2.041690	-1.453574	-0.464544
C	1.460618	-2.812052	-0.207557
C	0.607731	-1.744147	-0.864329
C	2.351220	-0.580497	0.728038
C	3.014535	-1.258996	-1.603502
C	1.839798	-3.994567	-0.992541
C	-0.539488	-1.189817	-0.118652
C	2.116030	-5.193639	-0.494308
C	-2.624202	-0.101153	-0.413136
C	-2.451040	1.396685	-0.351764
C	-3.737168	-0.504948	-1.274231
C	-1.899347	1.953385	0.795241
C	-2.763543	2.204110	-1.436933
C	-1.668481	3.319686	0.856692
C	-2.532704	3.568554	-1.361328
C	-1.987358	4.135973	-0.222016
C	-0.247702	4.810107	2.018166
C	-0.355441	5.782872	3.001339
C	0.804618	4.836920	1.111118
C	0.599023	6.784755	3.079170
C	1.745960	5.851350	1.194784
C	1.649543	6.828174	2.174835
H	1.212743	-3.003554	0.830141
H	0.439357	-1.844864	-1.930507
H	2.245251	0.475890	0.474146
H	3.385248	-0.743410	1.036040
H	1.714692	-0.784393	1.584641
H	2.755235	-1.829030	-2.494902
H	4.019187	-1.558532	-1.300975
H	3.052681	-0.207380	-1.891384
H	1.894246	-3.898388	-2.069832
H	-2.815129	-0.495150	0.589328
H	-1.644163	1.333328	1.645038
H	-3.197797	1.780152	-2.332836
H	-2.789228	4.202558	-2.198907
H	-1.821655	5.204213	-0.170341
H	-1.179763	5.744561	3.701127
H	0.896126	4.071665	0.350842
H	0.514184	7.539890	3.849246
H	2.566492	5.870640	0.489761
H	2.389924	7.613984	2.235620

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	1.716967
Cl2	C14	1.718750
O3	C15	1.427173
O3	C13	1.344227
O4	C13	1.200920
O5	C20	1.359663
O5	C23	1.365631
N6	C17	1.148304
C7	C11	1.510468
C7	C9	1.516740
C7	C8	1.499716
C7	C10	1.510074
C8	C9	1.516307
C8	H29	1.083943
C8	C12	1.469122
C9	H30	1.084080
C9	C13	1.476288
C10	H32	1.091155
C10	H31	1.091625
C10	H33	1.086513
C11	H36	1.090975
C11	H35	1.091132
C11	H34	1.089389
C12	H37	1.082945
C12	C14	1.327522
C15	C16	1.509063
C15	H38	1.093902
C15	C17	1.463977
C16	C18	1.389209
C16	C19	1.388231
C18	C20	1.387031
C18	H39	1.082471
C19	C21	1.385897
C19	H40	1.082109
C20	C22	1.389827
C21	C22	1.384702
C21	H41	1.081344
C22	H42	1.082250
C23	C24	1.387267
C23	C25	1.389544
C24	C26	1.385940
C24	H43	1.081979
C25	C27	1.386432
C25	H44	1.082593
C26	C28	1.386831
C26	H45	1.081870
C27	C28	1.387077
C27	H46	1.081990
C28	H47	1.081368

Total SCF energy

	Value	Units
Total Energy	-2050.66177587	Eh
Nuclear Repulsion	2678.25211935	Eh
Electronic Energy	-4728.91389522	Eh
One Electron Energy	-8131.54502441	Eh
Two Electron Energy	3402.63112919	Eh
Potential Energy	-4095.19059823	Eh
Kinetic Energy	2044.52882236	Eh
Virial Ratio	2.00299969
Dispersion correction	-0.022926805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.42210	-3.93954	1.48256
y	43.41760	-41.77059	1.64701
z	0.50111	-0.63874	-0.13762
μ [Debye]			5.64346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66177587	Eh
Final Single Point Energy	-2050.68470267
Nuclear Repulsion	2678.25211935	Eh
Dispersion correction	-0.022926805	Eh

Report data

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