Cypermethrin_zeta_CONF7_gas

Title:	Cypermethrin_zeta_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458022
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_CONF7_gas
Cl	-1.952997	5.191514	0.974439
Cl	-4.039259	5.049252	-1.012441
O	1.322067	0.273485	-1.454080
O	1.509861	1.573987	0.358662
O	1.617449	-3.902631	1.455914
N	3.394613	-0.915161	-3.739285
C	-1.552598	0.747740	0.538465
C	-1.391199	2.199055	0.188499
C	-0.644441	1.153020	-0.607284
C	-0.966924	0.272774	1.845705
C	-2.811571	0.007092	0.154004
C	-2.456375	2.970139	-0.462797
C	0.823836	1.061709	-0.478994
C	-2.766282	4.232808	-0.195738
C	2.706011	-0.011008	-1.385579
C	3.049992	-1.035586	-0.324525
C	3.072473	-0.519488	-2.710496
C	2.115163	-1.991386	0.052712
C	4.319413	-1.029122	0.226935
C	2.465404	-2.945269	0.999190
C	4.660036	-1.996890	1.161010
C	3.742906	-2.953723	1.550506
C	0.354119	-4.004409	0.939545
C	-0.716583	-3.631877	1.736381
C	0.148376	-4.513613	-0.335174
C	-2.008926	-3.770517	1.250197
C	-1.146401	-4.638743	-0.814077
C	-2.227197	-4.266424	-0.026345
H	-0.767927	2.759404	0.875663
H	-1.022064	0.917318	-1.596160
H	-1.720110	0.352282	2.631322
H	-0.099750	0.848232	2.160417
H	-0.670097	-0.775171	1.775602
H	-3.602703	0.193596	0.882150
H	-2.620947	-1.067121	0.132319
H	-3.193131	0.287033	-0.827251
H	-3.047168	2.482691	-1.228390
H	3.281509	0.903321	-1.202929
H	1.126587	-1.988449	-0.386739
H	5.040419	-0.276047	-0.064382
H	5.649563	-1.999418	1.597668
H	4.000383	-3.705005	2.285128
H	-0.534843	-3.250060	2.732711
H	0.993065	-4.810930	-0.943488
H	-2.846448	-3.487226	1.874027
H	-1.310045	-5.035099	-1.807217
H	-3.235557	-4.372578	-0.402976

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	1.717517
Cl2	C14	1.718736
O3	C13	1.349194
O3	C15	1.414542
O4	C13	1.197801
O5	C20	1.358001
O5	C23	1.368575
N6	C17	1.148363
C7	C9	1.517149
C7	C10	1.509133
C7	C8	1.501613
C7	C11	1.510425
C8	C9	1.511657
C8	H29	1.083814
C8	C12	1.467432
C9	C13	1.476697
C9	H30	1.084449
C10	H31	1.091240
C10	H33	1.091425
C10	H32	1.087284
C11	H34	1.091270
C11	H35	1.091211
C11	H36	1.089411
C12	C14	1.327289
C12	H37	1.082947
C15	C17	1.465691
C15	H38	1.095699
C15	C16	1.514569
C16	C19	1.384045
C16	C18	1.389160
C18	H39	1.081854
C18	C20	1.388662
C19	H40	1.082514
C19	C21	1.387478
C20	C22	1.391414
C21	C22	1.381435
C21	H41	1.081592
C22	H42	1.081845
C23	C25	1.387994
C23	C24	1.385688
C24	C26	1.387713
C24	H43	1.082353
C25	H44	1.082563
C25	C27	1.386165
C26	H45	1.082063
C26	C28	1.386768
C27	C28	1.388259
C27	H46	1.081760
C28	H47	1.081624

Total SCF energy

	Value	Units
Total Energy	-2050.66023907	Eh
Nuclear Repulsion	2808.38335973	Eh
Electronic Energy	-4859.04359880	Eh
One Electron Energy	-8391.70375899	Eh
Two Electron Energy	3532.66016019	Eh
Potential Energy	-4095.19622228	Eh
Kinetic Energy	2044.53598320	Eh
Virial Ratio	2.00299543
Dispersion correction	-0.026832638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.57569	-4.47162	-0.89592
y	-34.40335	33.60295	-0.80040
z	7.98895	-7.04606	0.94290
μ [Debye]			3.88186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66023907	Eh
Final Single Point Energy	-2050.68707171
Nuclear Repulsion	2808.38335973	Eh
Dispersion correction	-0.026832638	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License