Cypermethrin_theta_CONF352_gas

Title:	Cypermethrin_theta_CONF352_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457596
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_CONF352_gas
Cl	-0.911335	-4.903926	-0.817380
Cl	0.947935	-6.984728	-1.555596
O	-0.892734	-0.917560	-0.852725
O	-0.170648	-1.164737	1.252113
O	-0.832288	3.928269	2.030857
N	-3.991251	-0.541647	-1.968386
C	2.440089	-2.229050	-0.099484
C	1.562557	-3.381962	0.252879
C	0.988132	-2.235127	-0.549262
C	2.914535	-1.308042	0.997389
C	3.449676	-2.404985	-1.209460
C	1.724072	-4.711263	-0.376724
C	-0.049736	-1.395596	0.079587
C	0.719140	-5.434987	-0.852466
C	-1.955928	-0.089819	-0.393975
C	-1.555835	1.364123	-0.402605
C	-3.084880	-0.348717	-1.290313
C	-1.348815	2.016296	0.800843
C	-1.356866	2.031450	-1.606561
C	-0.963393	3.352682	0.808168
C	-0.967257	3.357898	-1.587196
C	-0.773223	4.030443	-0.388696
C	-0.114325	5.083426	2.177200
C	-0.750969	6.177333	2.740725
C	1.228347	5.146342	1.827656
C	-0.034432	7.344786	2.959560
C	1.930247	6.321868	2.041224
C	1.303913	7.423776	2.606690
H	1.229832	-3.408209	1.287910
H	0.835428	-2.417378	-1.606487
H	3.099959	-0.305769	0.607891
H	3.855869	-1.682027	1.403788
H	2.207927	-1.222716	1.818264
H	4.374998	-2.835902	-0.822034
H	3.697348	-1.441140	-1.655896
H	3.088535	-3.055195	-2.006640
H	2.718211	-5.139647	-0.431291
H	-2.261290	-0.384111	0.614520
H	-1.481741	1.497301	1.741638
H	-1.519305	1.526058	-2.549918
H	-0.822207	3.889113	-2.518251
H	-0.487149	5.073525	-0.396596
H	-1.796360	6.106622	3.010891
H	1.720554	4.283350	1.397583
H	-0.530035	8.197966	3.403267
H	2.976266	6.373381	1.769406
H	1.858077	8.337289	2.774270

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	1.715140
Cl2	C14	1.717101
O3	C13	1.344756
O3	C15	1.423372
O4	C13	1.201138
O5	C20	1.357740
O5	C23	1.367945
N6	C17	1.148265
C7	C10	1.508803
C7	C8	1.491116
C7	C9	1.520038
C7	C11	1.510717
C8	C12	1.479705
C8	C9	1.512820
C8	H29	1.087513
C9	H30	1.083632
C9	C13	1.475613
C10	H31	1.091165
C10	H32	1.091391
C10	H33	1.086467
C11	H34	1.091792
C11	H36	1.090271
C11	H35	1.090708
C12	H37	1.083883
C12	C14	1.326648
C15	C16	1.508011
C15	H38	1.094037
C15	C17	1.464576
C16	C18	1.384368
C16	C19	1.390836
C18	C20	1.390874
C18	H39	1.082645
C19	C21	1.382619
C19	H40	1.082465
C20	C22	1.388527
C21	H41	1.081708
C21	C22	1.387937
C22	H42	1.081629
C23	C24	1.385463
C23	C25	1.388851
C24	C26	1.387177
C24	H43	1.082050
C25	C27	1.385690
C25	H44	1.082583
C26	C28	1.386335
C26	H45	1.081857
C27	H46	1.081986
C27	C28	1.387893
C28	H47	1.081521

Total SCF energy

	Value	Units
Total Energy	-2050.66001728	Eh
Nuclear Repulsion	2703.76494311	Eh
Electronic Energy	-4754.42496039	Eh
One Electron Energy	-8182.97946323	Eh
Two Electron Energy	3428.55450284	Eh
Potential Energy	-4095.19768286	Eh
Kinetic Energy	2044.53766558	Eh
Virial Ratio	2.00299449
Dispersion correction	-0.023714059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.19527	-19.08851	2.10676
y	38.44947	-37.29858	1.15089
z	9.19551	-8.83960	0.35591
μ [Debye]			6.16860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66001728	Eh
Final Single Point Energy	-2050.68373134
Nuclear Repulsion	2703.76494311	Eh
Dispersion correction	-0.023714059	Eh

Report data

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