Cypermethrin_theta_CONF216_gas

Title:	Cypermethrin_theta_CONF216_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457556
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_CONF216_gas
Cl	0.342436	-6.558238	-0.509324
Cl	2.550538	-6.520875	-2.363620
O	-0.623846	-0.397979	-1.110605
O	-1.390949	-1.835486	0.427265
O	-0.764142	4.833397	0.041514
N	-2.232118	1.039567	-3.611602
C	1.643255	-2.488008	0.811921
C	1.016102	-3.514028	-0.083351
C	0.846874	-2.037575	-0.395509
C	1.089379	-2.335347	2.208034
C	3.132523	-2.245307	0.744388
C	1.798503	-4.347670	-1.004170
C	-0.502599	-1.448557	-0.282447
C	1.585301	-5.634561	-1.251195
C	-1.885574	0.267942	-1.139545
C	-1.917011	1.416510	-0.162327
C	-2.069131	0.704861	-2.525258
C	-1.316738	2.626518	-0.479451
C	-2.508968	1.232596	1.081307
C	-1.320651	3.662240	0.444674
C	-2.503094	2.272551	1.996522
C	-1.916537	3.489589	1.689294
C	-0.292872	5.719684	0.971340
C	-0.788816	7.012978	0.950957
C	0.693106	5.351507	1.877481
C	-0.288390	7.948907	1.844590
C	1.178130	6.293020	2.771122
C	0.690323	7.592363	2.759554
H	0.128816	-3.983210	0.325989
H	1.436420	-1.645154	-1.216374
H	0.032944	-2.578885	2.279302
H	1.224186	-1.313309	2.566325
H	1.630392	-2.997301	2.885954
H	3.373639	-1.270403	1.169994
H	3.527051	-2.259063	-0.270791
H	3.668830	-3.001995	1.318849
H	2.615734	-3.885813	-1.544148
H	-2.690128	-0.434504	-0.903309
H	-0.858617	2.787629	-1.448106
H	-2.963530	0.284469	1.334136
H	-2.969418	2.140070	2.963519
H	-1.934268	4.296619	2.409836
H	-1.554049	7.280879	0.234368
H	1.081919	4.341149	1.879358
H	-0.672734	8.960051	1.826703
H	1.948002	6.009437	3.476427
H	1.075906	8.323597	3.457048

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	1.717051
Cl2	C14	1.718931
O3	C13	1.343228
O3	C15	1.426971
O4	C13	1.201071
O5	C20	1.357884
O5	C23	1.368275
N6	C17	1.148362
C7	C8	1.499183
C7	C10	1.509707
C7	C11	1.510425
C7	C9	1.514926
C8	H29	1.083959
C8	C12	1.467998
C8	C9	1.518550
C9	H30	1.084149
C9	C13	1.476754
C10	H31	1.086483
C10	H33	1.091079
C10	H32	1.091379
C11	H35	1.089234
C11	H34	1.090741
C11	H36	1.090966
C12	H37	1.082938
C12	C14	1.327616
C15	C17	1.464511
C15	H38	1.093867
C15	C16	1.508361
C16	C19	1.389555
C16	C18	1.387449
C18	H39	1.083570
C18	C20	1.388071
C19	C21	1.385337
C19	H40	1.081431
C20	C22	1.390672
C21	C22	1.385503
C21	H41	1.081708
C22	H42	1.082032
C23	C24	1.385274
C23	C25	1.388812
C24	C26	1.387433
C24	H43	1.082059
C25	H44	1.082591
C25	C27	1.385745
C26	H45	1.081875
C26	C28	1.386421
C27	H46	1.081932
C27	C28	1.387942
C28	H47	1.081608

Total SCF energy

	Value	Units
Total Energy	-2050.66181613	Eh
Nuclear Repulsion	2644.13038796	Eh
Electronic Energy	-4694.79220408	Eh
One Electron Energy	-8063.45765967	Eh
Two Electron Energy	3368.66545559	Eh
Potential Energy	-4095.19188795	Eh
Kinetic Energy	2044.53007182	Eh
Virial Ratio	2.00299910
Dispersion correction	-0.022569400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.98054	-3.07939	0.90115
y	37.62476	-36.81804	0.80673
z	24.64408	-22.65224	1.99183
μ [Debye]			5.92314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66181613	Eh
Final Single Point Energy	-2050.68438553
Nuclear Repulsion	2644.13038796	Eh
Dispersion correction	-0.022569400	Eh

Report data

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