Cypermethrin_theta_CONF327_gas

Title:	Cypermethrin_theta_CONF327_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457585
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_theta_CONF327_gas
Cl	-0.325706	-5.125390	0.589832
Cl	1.430582	-7.119486	-0.537667
O	-1.310417	-1.192396	-0.598177
O	0.212532	-0.922130	1.019642
O	-0.781334	4.139439	1.395352
N	-4.599525	-0.966934	-0.663740
C	2.132172	-2.014137	-1.232910
C	1.834269	-3.074814	-0.226774
C	0.690190	-2.324712	-0.862951
C	2.787346	-0.734324	-0.775391
C	2.537772	-2.430195	-2.626412
C	2.029135	-4.510854	-0.525823
C	-0.113671	-1.412383	-0.026585
C	1.158462	-5.457802	-0.202396
C	-2.185069	-0.293747	0.073382
C	-1.885036	1.140900	-0.285003
C	-3.534548	-0.677230	-0.347021
C	-1.440292	2.011662	0.694346
C	-2.026691	1.573218	-1.599369
C	-1.157435	3.333687	0.368778
C	-1.730820	2.886805	-1.913798
C	-1.298974	3.776232	-0.939667
C	-0.055340	5.270717	1.138702
C	-0.580113	6.491201	1.531492
C	1.199166	5.193736	0.548187
C	0.162671	7.646630	1.335266
C	1.927631	6.355541	0.350313
C	1.413965	7.584397	0.741764
H	2.023285	-2.797777	0.807666
H	0.124541	-2.849578	-1.624067
H	3.872056	-0.836329	-0.838726
H	2.538391	-0.471566	0.249736
H	2.497003	0.099501	-1.416700
H	3.613923	-2.607373	-2.677253
H	2.299989	-1.643963	-3.343990
H	2.035018	-3.340020	-2.955222
H	2.948162	-4.820144	-1.009839
H	-2.119110	-0.428295	1.157470
H	-1.306120	1.675981	1.714794
H	-2.375794	0.895151	-2.367505
H	-1.847248	3.235489	-2.931135
H	-1.086263	4.803837	-1.202953
H	-1.558014	6.529504	1.993016
H	1.603558	4.233442	0.254241
H	-0.244475	8.599947	1.644873
H	2.907155	6.298031	-0.105399
H	1.988993	8.487453	0.588655

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	1.714899
Cl2	C14	1.716872
O3	C13	1.344363
O3	C15	1.422525
O4	C13	1.200561
O5	C23	1.368476
O5	C20	1.358139
N6	C17	1.148223
C7	C9	1.520736
C7	C11	1.509789
C7	C8	1.492009
C7	C10	1.508807
C8	C9	1.508738
C8	H29	1.087448
C8	C12	1.479734
C9	H30	1.083855
C9	C13	1.475820
C10	H31	1.091335
C10	H33	1.091256
C10	H32	1.087155
C11	H35	1.090697
C11	H34	1.091823
C11	H36	1.090256
C12	C14	1.326419
C12	H37	1.083763
C15	C17	1.464545
C15	C16	1.508864
C15	H38	1.094395
C16	C19	1.390871
C16	C18	1.383889
C18	H39	1.082589
C18	C20	1.390594
C19	H40	1.082442
C19	C21	1.382721
C20	C22	1.388491
C21	C22	1.387985
C21	H41	1.081716
C22	H42	1.081914
C23	C24	1.385371
C23	C25	1.388675
C24	C26	1.387533
C24	H43	1.082018
C25	H44	1.082636
C25	C27	1.385499
C26	C28	1.386310
C26	H45	1.081868
C27	C28	1.388227
C27	H46	1.081872
C28	H47	1.081485

Total SCF energy

	Value	Units
Total Energy	-2050.65994324	Eh
Nuclear Repulsion	2708.83984996	Eh
Electronic Energy	-4759.49979320	Eh
One Electron Energy	-8193.08394976	Eh
Two Electron Energy	3433.58415656	Eh
Potential Energy	-4095.20328133	Eh
Kinetic Energy	2044.54333809	Eh
Virial Ratio	2.00299167
Dispersion correction	-0.023954540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.81375	-13.85194	1.96182
y	40.90965	-39.66457	1.24508
z	-9.61284	8.91501	-0.69783
μ [Debye]			6.16662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65994324	Eh
Final Single Point Energy	-2050.68389778
Nuclear Repulsion	2708.83984996	Eh
Dispersion correction	-0.023954540	Eh

Report data

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