Cypermethrin_theta_CONF341_gas

Title:	Cypermethrin_theta_CONF341_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457593
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_CONF341_gas
Cl	-0.880159	-5.014256	-0.246197
Cl	0.761119	-7.141314	-1.298533
O	-0.916437	-0.912741	-0.734760
O	0.240586	-1.133801	1.169881
O	0.287577	3.927460	1.778697
N	-4.142238	-0.394143	-1.220159
C	2.447588	-2.251245	-0.767153
C	1.732583	-3.370716	-0.088179
C	0.928268	-2.308841	-0.799492
C	3.164504	-1.223437	0.072950
C	3.125510	-2.522645	-2.089434
C	1.758916	-4.752485	-0.616851
C	0.088441	-1.405400	0.009731
C	0.688422	-5.530652	-0.708304
C	-1.814683	-0.011234	-0.096762
C	-1.353686	1.418053	-0.248546
C	-3.115106	-0.231772	-0.733126
C	-0.760770	2.057418	0.830468
C	-1.497894	2.080232	-1.461727
C	-0.316645	3.366437	0.697302
C	-1.046337	3.383202	-1.583729
C	-0.454578	4.034351	-0.512866
C	0.112895	5.259041	2.035889
C	-1.144706	5.849367	2.007581
C	1.232936	5.999228	2.381991
C	-1.269863	7.193119	2.322175
C	1.091468	7.340704	2.704545
C	-0.156192	7.944704	2.669445
H	1.692767	-3.302559	0.996461
H	0.499088	-2.582331	-1.756180
H	4.195068	-1.542023	0.238988
H	2.703768	-1.071439	1.045460
H	3.195967	-0.259798	-0.438004
H	3.215563	-1.602567	-2.668337
H	2.583099	-3.245272	-2.699690
H	4.133493	-2.911314	-1.931166
H	2.710832	-5.173060	-0.919672
H	-1.915350	-0.258741	0.964253
H	-0.633396	1.545055	1.775598
H	-1.969820	1.590322	-2.303793
H	-1.155276	3.903830	-2.525587
H	-0.106469	5.053287	-0.621602
H	-2.019011	5.266323	1.747619
H	2.203407	5.521251	2.402632
H	-2.249183	7.652576	2.302198
H	1.965797	7.916694	2.977143
H	-0.262238	8.992115	2.916843

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	1.714834
Cl2	C14	1.716941
O3	C15	1.423588
O3	C13	1.344158
O4	C13	1.201192
O5	C23	1.367395
O5	C20	1.359870
N6	C17	1.148288
C7	C10	1.508685
C7	C8	1.491795
C7	C9	1.520755
C7	C11	1.510518
C8	H29	1.087508
C8	C12	1.479687
C8	C9	1.510122
C9	H30	1.083625
C9	C13	1.475248
C10	H33	1.091176
C10	H32	1.086810
C10	H31	1.091388
C11	H35	1.090326
C11	H36	1.091853
C11	H34	1.090771
C12	H37	1.083849
C12	C14	1.326599
C15	H38	1.094142
C15	C16	1.509443
C15	C17	1.464478
C16	C19	1.389635
C16	C18	1.387302
C18	H39	1.082594
C18	C20	1.388708
C19	C21	1.384384
C19	H40	1.082498
C20	C22	1.389115
C21	C22	1.385973
C21	H41	1.081674
C22	H42	1.082236
C23	C25	1.386418
C23	C24	1.389549
C24	H43	1.082557
C24	C26	1.385750
C25	H44	1.081990
C25	C27	1.386943
C26	H45	1.081928
C26	C28	1.387710
C27	H46	1.081908
C27	C28	1.386616
C28	H47	1.081444

Total SCF energy

	Value	Units
Total Energy	-2050.66019947	Eh
Nuclear Repulsion	2694.61869480	Eh
Electronic Energy	-4745.27889428	Eh
One Electron Energy	-8164.71025098	Eh
Two Electron Energy	3419.43135670	Eh
Potential Energy	-4095.19635551	Eh
Kinetic Energy	2044.53615604	Eh
Virial Ratio	2.00299532
Dispersion correction	-0.023739305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.05640	-16.30335	1.75305
y	39.98426	-38.86365	1.12062
z	2.14288	-2.28988	-0.14701
μ [Debye]			5.30169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66019947	Eh
Final Single Point Energy	-2050.68393878
Nuclear Repulsion	2694.6186948	Eh
Dispersion correction	-0.023739305	Eh

Report data

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