Cypermethrin_zeta_CONF157_gas

Title:	Cypermethrin_zeta_CONF157_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457916
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_zeta_CONF157_gas
Cl	-0.308899	6.512396	-0.368456
Cl	-2.585136	6.573850	-2.137448
O	0.670226	0.374143	-1.340249
O	1.485586	1.741622	0.231668
O	-0.200249	-3.962327	1.140322
N	2.072954	-1.586553	-3.615092
C	-1.548317	2.351889	0.724875
C	-0.949257	3.442052	-0.112450
C	-0.772930	1.993778	-0.527805
C	-0.961255	2.110177	2.094629
C	-3.036219	2.096710	0.673939
C	-1.765206	4.324627	-0.954859
C	0.575480	1.397053	-0.469357
C	-1.570665	5.626620	-1.124668
C	1.889406	-0.353889	-1.318566
C	1.922512	-1.350985	-0.185833
C	1.973019	-1.035067	-2.612532
C	0.868187	-2.242308	-0.035435
C	2.995742	-1.380891	0.689085
C	0.889555	-3.161086	1.000415
C	3.014449	-2.316492	1.713567
C	1.967210	-3.205574	1.880098
C	-0.039867	-5.271703	1.499580
C	-0.928212	-5.791423	2.428796
C	0.933518	-6.077756	0.922720
C	-0.843625	-7.130237	2.779254
C	1.012465	-7.411996	1.290089
C	0.128349	-7.944153	2.217647
H	-0.058631	3.894648	0.308329
H	-1.376001	1.650047	-1.360654
H	-1.498949	2.712494	2.828481
H	0.092129	2.368036	2.161458
H	-1.070091	1.063107	2.382585
H	-3.454548	2.170947	-0.329140
H	-3.567040	2.808168	1.308314
H	-3.256990	1.093612	1.041059
H	-2.597694	3.890610	-1.494594
H	2.744972	0.324639	-1.239336
H	0.025720	-2.232380	-0.716263
H	3.808436	-0.674892	0.580366
H	3.847988	-2.343498	2.402197
H	1.984343	-3.922656	2.690551
H	-1.682320	-5.149209	2.864157
H	1.617711	-5.673090	0.187776
H	-1.539817	-7.535533	3.501433
H	1.768148	-8.040950	0.838431
H	0.193677	-8.987087	2.496045

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	1.717122
Cl2	C14	1.718173
O3	C13	1.346764
O3	C15	1.420176
O4	C13	1.199357
O5	C23	1.367207
O5	C20	1.359865
N6	C17	1.148586
C7	C10	1.509733
C7	C8	1.499480
C7	C11	1.510484
C7	C9	1.516138
C8	H29	1.084026
C8	C12	1.467775
C8	C9	1.516941
C9	H30	1.084197
C9	C13	1.475705
C10	H31	1.091073
C10	H33	1.091384
C10	H32	1.086543
C11	H36	1.090744
C11	H34	1.089347
C11	H35	1.091043
C12	C14	1.327353
C12	H37	1.082922
C15	C17	1.464699
C15	H38	1.094838
C15	C16	1.509431
C16	C18	1.388768
C16	C19	1.384990
C18	H39	1.083225
C18	C20	1.384772
C19	H40	1.082001
C19	C21	1.387538
C20	C22	1.391820
C21	C22	1.383802
C21	H41	1.081540
C22	H42	1.082282
C23	C24	1.386618
C23	C25	1.389233
C24	C26	1.386506
C24	H43	1.081969
C25	C27	1.386142
C25	H44	1.082597
C26	H45	1.081892
C26	C28	1.386577
C27	H46	1.081959
C27	C28	1.387522
C28	H47	1.081427

Total SCF energy

	Value	Units
Total Energy	-2050.66130084	Eh
Nuclear Repulsion	2661.70185651	Eh
Electronic Energy	-4712.36315735	Eh
One Electron Energy	-8098.62972664	Eh
Two Electron Energy	3386.26656929	Eh
Potential Energy	-4095.20300809	Eh
Kinetic Energy	2044.54170725	Eh
Virial Ratio	2.00299314
Dispersion correction	-0.022899756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67718	0.23384	-0.44333
y	-39.26551	38.60227	-0.66324
z	21.33905	-19.70217	1.63689
μ [Debye]			4.62846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66130084	Eh
Final Single Point Energy	-2050.68420059
Nuclear Repulsion	2661.70185651	Eh
Dispersion correction	-0.022899756	Eh

Report data

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