Permethrin_trans_CONF13_gas

Title:	Permethrin_trans_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418038
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_CONF13_gas
Cl	1.821450	0.281907	-2.463856
Cl	4.239365	0.674923	-0.937623
O	-1.651910	-1.993824	1.299951
O	-1.518867	-2.635082	-0.838462
O	-2.279318	3.088320	0.446020
C	1.334737	-3.610777	-0.034934
C	1.422428	-2.254504	-0.663066
C	0.463053	-2.492692	0.494135
C	2.430271	-4.077537	0.895355
C	0.751487	-4.734360	-0.856990
C	2.579827	-1.370475	-0.479186
C	-0.988392	-2.396571	0.212773
C	2.839239	-0.290017	-1.205089
C	-3.041155	-1.712914	1.132931
C	-3.267073	-0.441840	0.363575
C	-2.636066	0.727374	0.774519
C	-4.107412	-0.421863	-0.739587
C	-2.844733	1.906888	0.074364
C	-4.329529	0.767361	-1.417845
C	-3.697596	1.933058	-1.022191
C	-1.036411	3.094592	1.014892
C	-0.864381	3.829703	2.177733
C	0.038704	2.438721	0.426716
C	0.394518	3.913217	2.754287
C	1.289553	2.524804	1.016868
C	1.473708	3.259133	2.180314
H	0.922696	-2.167334	-1.621418
H	0.761121	-2.089501	1.455178
H	3.286574	-4.448571	0.329227
H	2.785230	-3.297492	1.568469
H	2.067908	-4.894965	1.520160
H	0.276766	-5.477966	-0.214259
H	0.013207	-4.395102	-1.578081
H	1.551540	-5.235164	-1.404971
H	3.291924	-1.605250	0.302045
H	-3.552540	-2.550077	0.653487
H	-3.423471	-1.621733	2.150060
H	-1.980285	0.715857	1.636958
H	-4.576061	-1.336622	-1.078044
H	-4.983821	0.782971	-2.279313
H	-3.853736	2.861462	-1.555426
H	-1.713088	4.335896	2.618697
H	-0.092648	1.872495	-0.486825
H	0.526957	4.489536	3.660484
H	2.129786	2.024489	0.554583
H	2.454146	3.324358	2.632359

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	1.716824
Cl2	C13	1.721337
O3	C14	1.427168
O3	C12	1.335821
O4	C12	1.201410
O5	C18	1.361471
O5	C21	1.366921
C6	C7	1.497236
C6	C10	1.509435
C6	C8	1.513229
C6	C9	1.511125
C7	H27	1.084329
C7	C8	1.521922
C7	C11	1.467955
C8	H28	1.083979
C8	C12	1.481586
C9	H29	1.091523
C9	H31	1.090815
C9	H30	1.089747
C10	H32	1.091519
C10	H34	1.091409
C10	H33	1.086336
C11	H35	1.082831
C11	C13	1.327260
C14	C15	1.502856
C14	H37	1.090427
C14	H36	1.091890
C15	C16	1.390721
C15	C17	1.386916
C16	C18	1.387448
C16	H38	1.083505
C17	H39	1.082113
C17	C19	1.386948
C18	C20	1.389422
C19	H40	1.081882
C19	C20	1.383738
C20	H41	1.081967
C21	C22	1.386428
C21	C23	1.389960
C22	H42	1.082120
C22	C24	1.387161
C23	H43	1.082785
C23	C25	1.385754
C24	C26	1.386334
C24	H44	1.082071
C25	C26	1.388077
C25	H45	1.081672
C26	H46	1.081600

Total SCF energy

	Value	Units
Total Energy	-1958.42621580	Eh
Nuclear Repulsion	2626.20336267	Eh
Electronic Energy	-4584.62957847	Eh
One Electron Energy	-7905.65071861	Eh
Two Electron Energy	3321.02114014	Eh
Potential Energy	-3911.04873738	Eh
Kinetic Energy	1952.62252158	Eh
Virial Ratio	2.00297226
Dispersion correction	-0.025176085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.32205	11.55099	0.22894
y	-18.76045	17.91726	-0.84320
z	13.38327	-12.55333	0.82994
μ [Debye]			3.06304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4262158	Eh
Final Single Point Energy	-1958.45139188
Nuclear Repulsion	2626.20336267	Eh
Dispersion correction	-0.025176085	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License