Permethrin_trans_CONF522_gas

Title:	Permethrin_trans_CONF522_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417942
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF522_gas
Cl	4.714770	-2.265209	-1.832392
Cl	5.596492	-1.920452	0.892802
O	-1.310133	-1.154131	-0.297537
O	-0.404196	-1.970277	-2.171469
O	-2.975122	3.546885	1.710279
C	0.944224	-3.989418	-0.190204
C	1.911054	-2.898013	-0.546563
C	0.526343	-2.542308	-0.041183
C	1.127122	-4.760751	1.095832
C	0.404606	-4.842822	-1.312631
C	3.078076	-2.577143	0.283679
C	-0.420117	-1.883098	-0.971894
C	4.293751	-2.292346	-0.167252
C	-2.278146	-0.440970	-1.073084
C	-3.107399	0.373013	-0.126784
C	-2.636072	1.601315	0.322837
C	-4.334964	-0.097958	0.320406
C	-3.398355	2.356284	1.203897
C	-5.086183	0.657191	1.208138
C	-4.626881	1.886040	1.649409
C	-2.245058	4.406309	0.940528
C	-2.593221	4.699063	-0.372527
C	-1.164799	5.036660	1.539916
C	-1.845188	5.625132	-1.082479
C	-0.431466	5.968063	0.820998
C	-0.763979	6.263578	-0.492272
H	2.043609	-2.749489	-1.612095
H	0.461046	-2.188248	0.981697
H	1.441663	-4.137094	1.931939
H	0.188791	-5.236564	1.384973
H	1.873505	-5.546634	0.969347
H	1.053624	-5.708846	-1.454173
H	-0.592991	-5.214934	-1.070594
H	0.343841	-4.312578	-2.259236
H	2.950273	-2.558875	1.358997
H	-1.773510	0.196622	-1.802554
H	-2.900144	-1.144866	-1.631253
H	-1.674351	1.966752	-0.017585
H	-4.705340	-1.054698	-0.025574
H	-6.043659	0.291079	1.553916
H	-5.210108	2.486131	2.335305
H	-3.442974	4.214434	-0.836108
H	-0.910035	4.798802	2.564313
H	-2.117805	5.853925	-2.104310
H	0.409036	6.460438	1.291853
H	-0.187510	6.987656	-1.051599

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	C13	1.717756
Cl2	C13	1.720219
O3	C14	1.430776
O3	C12	1.333521
O4	C12	1.202844
O5	C21	1.365328
O5	C18	1.361279
C6	C9	1.510727
C6	C10	1.509744
C6	C7	1.500972
C6	C8	1.513591
C7	H27	1.083969
C7	C11	1.467719
C7	C8	1.516364
C8	H28	1.084392
C8	C12	1.482082
C9	H29	1.089476
C9	H30	1.091085
C9	H31	1.091191
C10	H33	1.091902
C10	H32	1.091447
C10	H34	1.086698
C11	H35	1.083040
C11	C13	1.327522
C14	H36	1.092386
C14	C15	1.498570
C14	H37	1.092659
C15	C16	1.390336
C15	C17	1.388779
C16	H38	1.083669
C16	C18	1.388280
C17	H39	1.082697
C17	C19	1.386596
C18	C20	1.388844
C19	C20	1.384106
C19	H40	1.081832
C20	H41	1.081996
C21	C23	1.386927
C21	C22	1.389617
C22	H42	1.082521
C22	C24	1.386070
C23	H43	1.082068
C23	C25	1.386410
C24	H44	1.082037
C24	C26	1.387433
C25	H45	1.081934
C25	C26	1.386568
C26	H46	1.081412

Total SCF energy

	Value	Units
Total Energy	-1958.42691614	Eh
Nuclear Repulsion	2397.04640587	Eh
Electronic Energy	-4355.47332202	Eh
One Electron Energy	-7447.08783710	Eh
Two Electron Energy	3091.61451508	Eh
Potential Energy	-3911.03960010	Eh
Kinetic Energy	1952.61268395	Eh
Virial Ratio	2.00297767
Dispersion correction	-0.020475184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.52334	30.71999	-0.80336
y	-0.66487	0.55105	-0.11382
z	2.08843	-1.60819	0.48024
μ [Debye]			2.39654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42691614	Eh
Final Single Point Energy	-1958.44739133
Nuclear Repulsion	2397.04640587	Eh
Dispersion correction	-0.020475184	Eh

Report data

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