Cypermethrin_zeta_CONF34_gas

Title:	Cypermethrin_zeta_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457983
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_CONF34_gas
Cl	-2.274404	5.281294	-0.272575
Cl	-3.886827	4.523776	-2.541028
O	1.450202	0.301345	-0.887241
O	1.204454	1.684179	0.864363
O	1.611153	-4.430789	0.684017
N	4.103793	0.686416	-2.863115
C	-1.813076	0.878665	0.564238
C	-1.597326	2.208530	-0.092805
C	-0.694946	1.040141	-0.447678
C	-1.506030	0.766009	2.037704
C	-2.961099	-0.006094	0.138031
C	-2.496503	2.736200	-1.126394
C	0.725149	1.077936	-0.050956
C	-2.833175	4.010777	-1.283652
C	2.832213	0.159303	-0.640614
C	3.174786	-1.235700	-0.152828
C	3.528220	0.452015	-1.897356
C	2.186206	-2.184626	0.045330
C	4.506285	-1.545790	0.096622
C	2.537329	-3.448751	0.507532
C	4.841962	-2.813118	0.539405
C	3.862379	-3.769935	0.754397
C	0.365803	-4.101944	1.140550
C	0.194476	-3.340799	2.290723
C	-0.730692	-4.596248	0.451463
C	-1.087478	-3.080608	2.747837
C	-2.008775	-4.331325	0.921747
C	-2.193545	-3.570728	2.066418
H	-1.131600	2.953101	0.542670
H	-0.873589	0.569569	-1.407760
H	-0.736976	1.458501	2.369099
H	-1.181561	-0.246456	2.283720
H	-2.410755	0.973624	2.611385
H	-3.884054	0.303696	0.630836
H	-2.759388	-1.040447	0.421411
H	-3.140007	0.005495	-0.936481
H	-2.921185	2.038586	-1.837495
H	3.162164	0.892759	0.103605
H	1.150284	-1.959195	-0.167307
H	5.281688	-0.807389	-0.066344
H	5.878204	-3.058766	0.727817
H	4.117837	-4.760694	1.105476
H	1.054582	-2.964854	2.830007
H	-0.578043	-5.189373	-0.440481
H	-1.220685	-2.499352	3.650961
H	-2.863859	-4.721835	0.386168
H	-3.191300	-3.369710	2.432414

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	1.717182
Cl2	C14	1.718821
O3	C15	1.411012
O3	C13	1.352098
O4	C13	1.197945
O5	C20	1.361377
O5	C23	1.366550
N6	C17	1.148442
C7	C8	1.498931
C7	C10	1.509328
C7	C11	1.510764
C7	C9	1.516662
C8	H29	1.084027
C8	C12	1.468081
C8	C9	1.518340
C9	C13	1.474953
C9	H30	1.084024
C10	H31	1.086652
C10	H33	1.091211
C10	H32	1.091279
C11	H35	1.091273
C11	H34	1.091179
C11	H36	1.089366
C12	C14	1.327639
C12	H37	1.082906
C15	C16	1.517012
C15	C17	1.466120
C15	H38	1.095759
C16	C19	1.389702
C16	C18	1.384564
C18	H39	1.081281
C18	C20	1.391018
C19	H40	1.083071
C19	C21	1.383783
C20	C22	1.385590
C21	H41	1.081499
C21	C22	1.386111
C22	H42	1.081720
C23	C25	1.386174
C23	C24	1.389817
C24	H43	1.082564
C24	C26	1.385662
C25	H44	1.081972
C25	C27	1.387389
C26	H45	1.082236
C26	C28	1.388501
C27	C28	1.386694
C27	H46	1.081902
C28	H47	1.081608

Total SCF energy

	Value	Units
Total Energy	-2050.66023572	Eh
Nuclear Repulsion	2778.57627819	Eh
Electronic Energy	-4829.23651391	Eh
One Electron Energy	-8331.92199474	Eh
Two Electron Energy	3502.68548083	Eh
Potential Energy	-4095.18524020	Eh
Kinetic Energy	2044.52500448	Eh
Virial Ratio	2.00300081
Dispersion correction	-0.025705640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.23499	-3.28096	-1.04598
y	-33.28723	32.00860	-1.27863
z	18.45126	-17.18513	1.26614
μ [Debye]			5.29041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66023572	Eh
Final Single Point Energy	-2050.68594136
Nuclear Repulsion	2778.57627819	Eh
Dispersion correction	-0.025705640	Eh

Report data

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