Cypermethrin_zeta_CONF129_gas

Title:	Cypermethrin_zeta_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457900
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_CONF129_gas
Cl	-0.411108	1.071399	2.670863
Cl	-1.911918	2.886639	4.349352
O	1.881840	1.710341	-0.631151
O	0.012080	0.743549	-1.384310
O	0.776118	-3.960896	-0.234301
N	2.600381	0.093028	-3.557377
C	-1.255366	3.571408	-0.802037
C	-1.539496	2.617404	0.306082
C	-0.112313	2.799068	-0.165141
C	-1.733165	3.233362	-2.192681
C	-1.262596	5.052676	-0.507474
C	-1.906510	3.047085	1.672782
C	0.547020	1.646465	-0.804261
C	-1.468907	2.421312	2.758324
C	2.633564	0.557532	-0.985180
C	2.273718	-0.628810	-0.118411
C	2.569594	0.290171	-2.426178
C	1.702434	-1.776507	-0.640464
C	2.496761	-0.513330	1.249796
C	1.326089	-2.803955	0.216663
C	2.133830	-1.550562	2.091886
C	1.538710	-2.693874	1.583008
C	-0.130846	-3.952897	-1.257567
C	-1.045056	-2.923821	-1.446459
C	-0.137630	-5.063902	-2.088969
C	-1.958671	-3.014767	-2.485364
C	-1.065978	-5.145355	-3.114267
C	-1.976828	-4.120188	-3.322011
H	-1.979762	1.672713	-0.003837
H	0.533999	3.385538	0.477362
H	-1.089604	3.692427	-2.944675
H	-2.741478	3.624493	-2.338451
H	-1.759480	2.163911	-2.385213
H	-2.275232	5.454152	-0.580131
H	-0.644004	5.587595	-1.229181
H	-0.882696	5.285441	0.487785
H	-2.579835	3.885684	1.804790
H	3.666036	0.850258	-0.776740
H	1.527940	-1.865268	-1.705266
H	2.942530	0.384559	1.659026
H	2.305407	-1.466345	3.156634
H	1.239307	-3.502800	2.235950
H	-1.043809	-2.050372	-0.807645
H	0.580962	-5.856196	-1.925670
H	-2.661712	-2.206850	-2.637830
H	-1.068457	-6.013472	-3.759906
H	-2.692933	-4.181212	-4.130026

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	1.717223
Cl2	C14	1.715855
O3	C13	1.347513
O3	C15	1.421054
O4	C13	1.199114
O5	C20	1.358068
O5	C23	1.367377
N6	C17	1.148662
C7	C8	1.489557
C7	C10	1.508793
C7	C11	1.510290
C7	C9	1.519446
C8	C12	1.478916
C8	H29	1.087348
C8	C9	1.513904
C9	H30	1.083733
C9	C13	1.473665
C10	H32	1.091296
C10	H31	1.091057
C10	H33	1.086962
C11	H34	1.091739
C11	H36	1.090433
C11	H35	1.090713
C12	H37	1.083532
C12	C14	1.327211
C15	C16	1.512675
C15	H38	1.093222
C15	C17	1.466986
C16	C19	1.391069
C16	C18	1.384237
C18	H39	1.082650
C18	C20	1.389947
C19	H40	1.082767
C19	C21	1.384444
C20	C22	1.387164
C21	C22	1.385744
C21	H41	1.081767
C22	H42	1.081821
C23	C25	1.387663
C23	C24	1.389409
C24	C26	1.386466
C24	H43	1.082127
C25	H44	1.082022
C25	C27	1.385533
C26	C28	1.386457
C26	H45	1.081777
C27	C28	1.387001
C27	H46	1.081889
C28	H47	1.081397

Total SCF energy

	Value	Units
Total Energy	-2050.65659206	Eh
Nuclear Repulsion	2890.00687075	Eh
Electronic Energy	-4940.66346281	Eh
One Electron Energy	-8555.87239543	Eh
Two Electron Energy	3615.20893262	Eh
Potential Energy	-4095.20233953	Eh
Kinetic Energy	2044.54574747	Eh
Virial Ratio	2.00298885
Dispersion correction	-0.027133707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.19707	4.80809	-0.38898
y	2.27297	-1.13019	1.14278
z	-23.84107	24.82397	0.98290
μ [Debye]			3.95685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65659206	Eh
Final Single Point Energy	-2050.68372576
Nuclear Repulsion	2890.00687075	Eh
Dispersion correction	-0.027133707	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License