Cypermethrin_zeta_CONF50_gas

Title:	Cypermethrin_zeta_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421172
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_CONF50_gas
Cl	-0.840248	4.269596	-1.639988
Cl	-3.593937	5.113181	-1.420851
O	0.958570	0.307215	-1.149654
O	1.406799	1.580892	0.634884
O	1.597170	-3.971001	1.585166
N	2.681696	-0.951370	-3.672834
C	-1.683818	0.984902	1.122228
C	-1.441237	2.404862	0.732762
C	-0.854723	1.303943	-0.112251
C	-1.024520	0.448861	2.368181
C	-3.033183	0.366610	0.845593
C	-2.515723	3.262152	0.185494
C	0.608533	1.114827	-0.127949
C	-2.340683	4.101497	-0.826333
C	2.333706	-0.007647	-1.259751
C	2.796060	-1.028193	-0.242466
C	2.508217	-0.536405	-2.616043
C	1.921779	-2.015634	0.194662
C	4.104525	-0.990148	0.205482
C	2.374510	-2.970135	1.094734
C	4.546846	-1.958273	1.095987
C	3.691296	-2.945831	1.544073
C	0.254789	-3.973311	1.312419
C	-0.621197	-3.453497	2.252306
C	-0.216190	-4.520336	0.128219
C	-1.985490	-3.483464	2.001941
C	-1.581286	-4.539876	-0.114673
C	-2.468471	-4.021014	0.817992
H	-0.709245	2.931573	1.340493
H	-1.343596	1.093484	-1.056643
H	-0.845271	-0.623186	2.274616
H	-1.681355	0.601879	3.226327
H	-0.075068	0.931176	2.589095
H	-3.724833	0.570695	1.665564
H	-2.940281	-0.716546	0.751282
H	-3.486466	0.741372	-0.072599
H	-3.494174	3.234052	0.650431
H	2.946090	0.896190	-1.167523
H	0.902326	-2.036591	-0.167122
H	4.776703	-0.210919	-0.130300
H	5.567336	-1.935212	1.453687
H	4.028130	-3.697973	2.244866
H	-0.233964	-3.041170	3.175185
H	0.480456	-4.927591	-0.593144
H	-2.671645	-3.085073	2.737739
H	-1.951820	-4.965486	-1.037578
H	-3.532743	-4.044568	0.626304

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	1.715108
Cl2	C14	1.716858
O3	C15	1.415012
O3	C13	1.348571
O4	C13	1.198482
O5	C23	1.369811
O5	C20	1.358865
N6	C17	1.148520
C7	C8	1.492252
C7	C9	1.520896
C7	C11	1.509834
C7	C10	1.508116
C8	H29	1.087462
C8	C12	1.479516
C8	C9	1.506675
C9	H30	1.084051
C9	C13	1.475510
C10	H32	1.091449
C10	H31	1.090949
C10	H33	1.087607
C11	H34	1.091963
C11	H35	1.091216
C11	H36	1.090408
C12	H37	1.083662
C12	C14	1.326248
C15	C16	1.513326
C15	C17	1.466140
C15	H38	1.095647
C16	C19	1.383541
C16	C18	1.389420
C18	H39	1.081948
C18	C20	1.387864
C19	H40	1.082484
C19	C21	1.387773
C20	C22	1.391554
C21	H41	1.081610
C21	C22	1.381310
C22	H42	1.081797
C23	C24	1.385982
C23	C25	1.386862
C24	H43	1.082436
C24	C26	1.387399
C25	H44	1.082376
C25	C27	1.386674
C26	H45	1.082092
C26	C28	1.387071
C27	C28	1.387869
C27	H46	1.081755
C28	H47	1.081653

Total SCF energy

	Value	Units
Total Energy	-2050.65864919	Eh
Nuclear Repulsion	2846.91238487	Eh
Electronic Energy	-4897.57103406	Eh
One Electron Energy	-8469.02830945	Eh
Two Electron Energy	3571.45727539	Eh
Potential Energy	-4095.20254280	Eh
Kinetic Energy	2044.54389361	Eh
Virial Ratio	2.00299077
Dispersion correction	-0.027486536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.47945	0.42977	-1.04967
y	-29.70464	29.33177	-0.37286
z	21.35447	-19.82426	1.53022
μ [Debye]			4.81092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65864919	Eh
Final Single Point Energy	-2050.68613573
Nuclear Repulsion	2846.91238487	Eh
Dispersion correction	-0.027486536	Eh

Report data

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