Cypermethrin_theta_CONF120_gas

Title:	Cypermethrin_theta_CONF120_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457512
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_CONF120_gas
Cl	3.652146	-3.734016	-2.869495
Cl	3.588942	-6.239383	-1.439570
O	-0.391093	-0.931506	1.511736
O	0.802400	-0.200858	-0.233447
O	-2.180581	4.353030	-0.471957
N	-1.155557	0.303792	4.486811
C	-0.349714	-2.895613	-1.428211
C	1.125429	-3.004710	-1.164677
C	0.208437	-2.516780	-0.068863
C	-0.824107	-1.827302	-2.383272
C	-1.193433	-4.146921	-1.472061
C	1.794013	-4.305355	-1.010715
C	0.269458	-1.102147	0.349560
C	2.868796	-4.697533	-1.683897
C	-0.536289	0.410016	1.950594
C	-1.613552	1.140061	1.181854
C	-0.883839	0.329941	3.371295
C	-1.368308	2.421457	0.717769
C	-2.839628	0.527282	0.954265
C	-2.367664	3.106451	0.034898
C	-3.816701	1.209914	0.249289
C	-3.591573	2.499399	-0.205954
C	-1.433052	5.266584	0.218473
C	-1.583874	5.455309	1.586695
C	-0.550705	6.049496	-0.509923
C	-0.835708	6.433699	2.222359
C	0.182205	7.032831	0.137406
C	0.048193	7.226038	1.503904
H	1.723383	-2.228475	-1.628756
H	-0.021617	-3.211355	0.731786
H	-0.897367	-2.245382	-3.388277
H	-0.158124	-0.969419	-2.430588
H	-1.815229	-1.466166	-2.101808
H	-1.131850	-4.612953	-2.456621
H	-2.240085	-3.904304	-1.282570
H	-0.893844	-4.892660	-0.736682
H	1.390849	-5.009684	-0.293384
H	0.411400	0.951902	1.864646
H	-0.401122	2.882077	0.877786
H	-3.033643	-0.470888	1.324291
H	-4.773747	0.741013	0.064405
H	-4.356375	3.039789	-0.747683
H	-2.281540	4.850708	2.152216
H	-0.448175	5.888904	-1.575041
H	-0.953471	6.580536	3.287788
H	0.868012	7.645650	-0.432412
H	0.625837	7.990081	2.006018

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	1.716871
Cl2	C14	1.719188
O3	C15	1.418929
O3	C13	1.347627
O4	C13	1.198435
O5	C20	1.358625
O5	C23	1.367507
N6	C17	1.148430
C7	C10	1.509463
C7	C8	1.502464
C7	C9	1.517522
C7	C11	1.509820
C8	C12	1.470505
C8	C9	1.509887
C8	H29	1.084186
C9	C13	1.476478
C9	H30	1.084619
C10	H32	1.087077
C10	H31	1.090960
C10	H33	1.091771
C11	H36	1.089340
C11	H34	1.091026
C11	H35	1.090986
C12	H37	1.083136
C12	C14	1.327455
C15	H38	1.095053
C15	C16	1.511431
C15	C17	1.464785
C16	C18	1.384737
C16	C19	1.389445
C18	C20	1.390770
C18	H39	1.083155
C19	H40	1.082083
C19	C21	1.384792
C20	C22	1.387255
C21	C22	1.385893
C21	H41	1.081660
C22	H42	1.081857
C23	C24	1.389387
C23	C25	1.386380
C24	H43	1.082633
C24	C26	1.386026
C25	C27	1.386773
C25	H44	1.082025
C26	H45	1.081928
C26	C28	1.387537
C27	H46	1.081929
C27	C28	1.386580
C28	H47	1.081459

Total SCF energy

	Value	Units
Total Energy	-2050.66084254	Eh
Nuclear Repulsion	2684.40330065	Eh
Electronic Energy	-4735.06414319	Eh
One Electron Energy	-8143.97700780	Eh
Two Electron Energy	3408.91286461	Eh
Potential Energy	-4095.19421461	Eh
Kinetic Energy	2044.53337207	Eh
Virial Ratio	2.00299700
Dispersion correction	-0.023676813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.49078	25.81201	-0.67877
y	23.93508	-23.85494	0.08014
z	2.34125	-3.24575	-0.90450
μ [Debye]			2.88162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66084254	Eh
Final Single Point Energy	-2050.68451935
Nuclear Repulsion	2684.40330065	Eh
Dispersion correction	-0.023676813	Eh

Report data

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