Cypermethrin_zeta_CONF354_gas

Title:	Cypermethrin_zeta_CONF354_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457992
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_CONF354_gas
Cl	-1.677021	3.408295	-2.653560
Cl	-3.767044	5.168774	-1.723459
O	0.587232	0.405528	-0.931871
O	1.950662	2.140623	-0.554524
O	1.548663	-3.710733	2.251651
N	0.800886	-2.084897	-3.111779
C	-0.311994	2.973237	1.436290
C	-0.442822	3.761655	0.175888
C	-0.350003	2.259186	0.092566
C	0.968436	3.067931	2.228974
C	-1.535959	2.771188	2.297547
C	-1.707410	4.441804	-0.180314
C	0.859322	1.644170	-0.484482
C	-2.301826	4.348685	-1.362213
C	1.700721	-0.374709	-1.353926
C	2.327538	-1.076921	-0.175093
C	1.180416	-1.326354	-2.337588
C	1.622116	-2.093495	0.460045
C	3.563193	-0.669233	0.299185
C	2.173665	-2.718835	1.567620
C	4.100724	-1.297694	1.415044
C	3.418224	-2.319305	2.047845
C	0.497663	-4.367768	1.664844
C	-0.757228	-4.253049	2.239494
C	0.696615	-5.155389	0.539394
C	-1.825523	-4.941225	1.681594
C	-0.379835	-5.828742	-0.014984
C	-1.642177	-5.724507	0.552520
H	0.458027	4.283932	-0.137891
H	-1.268814	1.723414	-0.114774
H	1.836439	3.283031	1.611748
H	1.161247	2.138740	2.767632
H	0.879944	3.865604	2.968553
H	-1.651548	3.597244	3.001868
H	-1.443823	1.853328	2.879390
H	-2.453815	2.701546	1.713393
H	-2.173267	5.079216	0.562323
H	2.444400	0.252375	-1.854680
H	0.653001	-2.396294	0.082671
H	4.097138	0.135554	-0.187607
H	5.065788	-0.989051	1.793759
H	3.837405	-2.815540	2.913273
H	-0.889924	-3.634302	3.117260
H	1.681935	-5.237132	0.098505
H	-2.806628	-4.856432	2.129535
H	-0.229098	-6.437586	-0.896212
H	-2.478354	-6.253117	0.115457

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	1.715311
Cl2	C14	1.717530
O3	C13	1.344777
O3	C15	1.423642
O4	C13	1.200997
O5	C20	1.357346
O5	C23	1.371364
N6	C17	1.148391
C7	C9	1.522139
C7	C8	1.492425
C7	C11	1.510191
C7	C10	1.508912
C8	C9	1.507638
C8	C12	1.479414
C8	H29	1.087547
C9	H30	1.083631
C9	C13	1.474346
C10	H32	1.091203
C10	H33	1.091371
C10	H31	1.086584
C11	H34	1.091695
C11	H36	1.090204
C11	H35	1.090641
C12	C14	1.326230
C12	H37	1.083894
C15	C16	1.508525
C15	H38	1.094097
C15	C17	1.464219
C16	C19	1.384916
C16	C18	1.390843
C18	H39	1.083182
C18	C20	1.386354
C19	H40	1.081548
C19	C21	1.388900
C20	C22	1.392540
C21	C22	1.382003
C21	H41	1.081681
C22	H42	1.082094
C23	C24	1.384967
C23	C25	1.388008
C24	H43	1.082095
C24	C26	1.387837
C25	H44	1.082553
C25	C27	1.385454
C26	H45	1.081854
C26	C28	1.386346
C27	H46	1.081654
C27	C28	1.387960
C28	H47	1.081501

Total SCF energy

	Value	Units
Total Energy	-2050.65990455	Eh
Nuclear Repulsion	2771.01245089	Eh
Electronic Energy	-4821.67235543	Eh
One Electron Energy	-8317.64519271	Eh
Two Electron Energy	3495.97283728	Eh
Potential Energy	-4095.20925994	Eh
Kinetic Energy	2044.54935540	Eh
Virial Ratio	2.00298870
Dispersion correction	-0.024660049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.48181	-12.47490	0.00691
y	-16.83355	17.24494	0.41139
z	27.40875	-25.77425	1.63450
μ [Debye]			4.28418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65990455	Eh
Final Single Point Energy	-2050.68456459
Nuclear Repulsion	2771.01245089	Eh
Dispersion correction	-0.024660049	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License