Permethrin_trans_CONF49_gas

Title:	Permethrin_trans_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411135
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_CONF49_gas
Cl	4.548282	-2.132518	1.253876
Cl	4.716119	-4.743056	0.036115
O	-1.725762	-1.832679	0.467806
O	-0.232719	-0.251017	1.000108
O	-3.303690	3.559673	0.010733
C	1.190649	-1.283071	-1.583017
C	1.857834	-1.866487	-0.370632
C	0.356176	-1.987822	-0.534031
C	1.311854	-1.985267	-2.915084
C	1.167256	0.220370	-1.715715
C	2.684246	-3.077541	-0.445022
C	-0.530589	-1.245226	0.392045
C	3.826480	-3.280158	0.199842
C	-2.738927	-1.172108	1.234191
C	-3.385433	-0.080443	0.430416
C	-3.028448	1.246265	0.630218
C	-4.320912	-0.404550	-0.547163
C	-3.592869	2.240299	-0.160181
C	-4.891823	0.594426	-1.317488
C	-4.525174	1.918604	-1.135558
C	-2.026056	3.967579	0.264150
C	-0.911202	3.336808	-0.274627
C	-1.879377	5.099143	1.054710
C	0.350469	3.843821	-0.004925
C	-0.612303	5.600466	1.305745
C	0.509102	4.974061	0.782457
H	2.165555	-1.135539	0.368300
H	-0.023449	-2.959571	-0.829439
H	1.242533	-3.069583	-2.838171
H	0.515380	-1.659435	-3.585418
H	2.265336	-1.747222	-3.389213
H	2.060278	0.551354	-2.248367
H	0.299385	0.543910	-2.294157
H	1.142016	0.729088	-0.755432
H	2.343028	-3.888936	-1.075753
H	-3.458660	-1.954771	1.471898
H	-2.328161	-0.789236	2.169459
H	-2.298199	1.497816	1.388481
H	-4.604036	-1.438048	-0.703412
H	-5.624035	0.343655	-2.073326
H	-4.959405	2.704911	-1.738800
H	-1.016704	2.455148	-0.892840
H	-2.758320	5.580209	1.463207
H	1.217194	3.346228	-0.420032
H	-0.503677	6.483269	1.921845
H	1.497440	5.362231	0.987151

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	1.717284
Cl2	C13	1.719981
O3	C14	1.431853
O3	C12	1.333896
O4	C12	1.202879
O5	C21	1.364902
O5	C18	1.361464
C6	C10	1.509467
C6	C8	1.514395
C6	C9	1.510686
C6	C7	1.501795
C7	C8	1.515387
C7	C11	1.468040
C7	H27	1.083973
C8	H28	1.084286
C8	C12	1.481694
C9	H30	1.090818
C9	H31	1.091142
C9	H29	1.089248
C10	H32	1.091218
C10	H34	1.087003
C10	H33	1.092004
C11	C13	1.327253
C11	H35	1.082873
C14	C15	1.501918
C14	H37	1.090892
C14	H36	1.089533
C15	C16	1.388349
C15	C17	1.391340
C16	H38	1.082361
C16	C18	1.389750
C17	H39	1.082909
C17	C19	1.384664
C18	C20	1.387098
C19	H40	1.081809
C19	C20	1.385993
C20	H41	1.082006
C21	C23	1.388142
C21	C22	1.389623
C22	H42	1.081962
C22	C24	1.386223
C23	C25	1.385576
C23	H43	1.082051
C24	H44	1.082185
C24	C26	1.386570
C25	H45	1.081998
C25	C26	1.386998
C26	H46	1.081382

Total SCF energy

	Value	Units
Total Energy	-1958.42634633	Eh
Nuclear Repulsion	2512.05885971	Eh
Electronic Energy	-4470.48520604	Eh
One Electron Energy	-7677.23035755	Eh
Two Electron Energy	3206.74515151	Eh
Potential Energy	-3911.04849229	Eh
Kinetic Energy	1952.62214596	Eh
Virial Ratio	2.00297252
Dispersion correction	-0.023805942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.58122	23.95951	-0.62171
y	19.89967	-20.25295	-0.35328
z	-13.96066	13.24170	-0.71896
μ [Debye]			2.57743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42634633	Eh
Final Single Point Energy	-1958.45015227
Nuclear Repulsion	2512.05885971	Eh
Dispersion correction	-0.023805942	Eh

Report data

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