Cypermethrin_zeta_CONF184_gas

Title:	Cypermethrin_zeta_CONF184_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421251
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_zeta_CONF184_gas
Cl	-3.837524	3.941521	1.194300
Cl	-3.235607	6.420829	-0.155338
O	2.070237	1.422863	-0.338657
O	0.389811	0.874128	1.033235
O	1.416592	-4.014793	1.318840
N	5.357351	1.166691	-0.261090
C	-1.200381	1.881518	-1.532095
C	-1.372627	2.804486	-0.358429
C	0.014712	2.393105	-0.781221
C	-1.647088	0.448361	-1.373368
C	-1.387831	2.413262	-2.932772
C	-1.788862	4.204402	-0.526503
C	0.796974	1.490578	0.088361
C	-2.816813	4.772832	0.091206
C	2.905619	0.478799	0.322047
C	2.611420	-0.930213	-0.132621
C	4.275752	0.872990	-0.011177
C	2.125657	-1.853112	0.777719
C	2.781192	-1.281626	-1.466779
C	1.825984	-3.143075	0.360709
C	2.467289	-2.566825	-1.873920
C	1.991571	-3.505003	-0.969742
C	0.486682	-4.972600	1.028020
C	-0.681711	-4.674873	0.338179
C	0.719764	-6.253699	1.504234
C	-1.615383	-5.676788	0.124890
C	-0.228176	-7.243292	1.293110
C	-1.395292	-6.962170	0.599184
H	-1.728173	2.320827	0.544363
H	0.610917	3.123282	-1.318046
H	-1.052938	-0.214686	-2.005324
H	-2.689488	0.354836	-1.681653
H	-1.573035	0.091679	-0.348799
H	-2.446856	2.438313	-3.194011
H	-0.881615	1.768500	-3.652568
H	-0.993221	3.419854	-3.066005
H	-1.221879	4.833558	-1.201682
H	2.788249	0.551860	1.408051
H	1.966965	-1.580170	1.812997
H	3.163965	-0.563483	-2.180665
H	2.605194	-2.851813	-2.908209
H	1.761591	-4.509772	-1.299538
H	-0.866899	-3.669703	-0.018891
H	1.633998	-6.464287	2.043359
H	-2.527937	-5.445445	-0.408397
H	-0.047145	-8.241265	1.669634
H	-2.131549	-7.736870	0.434191

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	1.717482
Cl2	C14	1.718158
O3	C13	1.344667
O3	C15	1.423253
O4	C13	1.199408
O5	C23	1.366273
O5	C20	1.358495
N6	C17	1.148291
C7	C11	1.509896
C7	C8	1.503007
C7	C10	1.509530
C7	C9	1.517229
C8	C12	1.470124
C8	H29	1.084146
C8	C9	1.507547
C9	H30	1.084804
C9	C13	1.477383
C10	H33	1.087404
C10	H31	1.091794
C10	H32	1.091047
C11	H35	1.090907
C11	H34	1.091058
C11	H36	1.089356
C12	C14	1.327163
C12	H37	1.083131
C15	C16	1.509500
C15	H38	1.094769
C15	C17	1.464134
C16	C19	1.390069
C16	C18	1.384351
C18	H39	1.082350
C18	C20	1.388418
C19	H40	1.082533
C19	C21	1.384209
C20	C22	1.388708
C21	C22	1.387092
C21	H41	1.081661
C22	H42	1.082228
C23	C25	1.386478
C23	C24	1.389124
C24	H43	1.082664
C24	C26	1.386026
C25	H44	1.082048
C25	C27	1.386527
C26	C28	1.387661
C26	H45	1.081975
C27	H46	1.081893
C27	C28	1.386623
C28	H47	1.081414

Total SCF energy

	Value	Units
Total Energy	-2050.66075282	Eh
Nuclear Repulsion	2696.04394678	Eh
Electronic Energy	-4746.70469960	Eh
One Electron Energy	-8167.17310857	Eh
Two Electron Energy	3420.46840896	Eh
Potential Energy	-4095.20396643	Eh
Kinetic Energy	2044.54321361	Eh
Virial Ratio	2.00299213
Dispersion correction	-0.023814807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.57058	-7.71750	-1.14692
y	-35.12856	34.07044	-1.05812
z	-15.22746	14.21620	-1.01126
μ [Debye]			4.72643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66075282	Eh
Final Single Point Energy	-2050.68456763
Nuclear Repulsion	2696.04394678	Eh
Dispersion correction	-0.023814807	Eh

Report data

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