Permethrin_trans_CONF67_gas

Title:	Permethrin_trans_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417928
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_CONF67_gas
Cl	3.485695	-4.036538	1.352398
Cl	4.769098	-4.709552	-1.143328
O	-1.681643	-1.442335	-1.665115
O	-1.084291	-1.862003	0.450964
O	-2.219993	3.443367	-0.578747
C	1.600381	-0.624936	-0.710230
C	1.740417	-2.088060	-0.389586
C	0.588813	-1.619106	-1.243931
C	2.516051	0.008042	-1.730432
C	1.231905	0.312969	0.413791
C	2.788869	-2.919655	-0.994929
C	-0.786119	-1.670657	-0.695515
C	3.570241	-3.771143	-0.342295
C	-3.037772	-1.303155	-1.260430
C	-3.285765	-0.026111	-0.504912
C	-2.624210	1.144151	-0.860196
C	-4.196326	-0.003492	0.541367
C	-2.872247	2.316995	-0.166801
C	-4.452020	1.179994	1.217927
C	-3.792740	2.347342	0.873710
C	-1.597423	4.235477	0.340250
C	-1.562114	5.597775	0.075379
C	-0.974989	3.722268	1.472191
C	-0.900711	6.448051	0.946751
C	-0.323033	4.587302	2.338227
C	-0.282363	5.949922	2.084106
H	1.463789	-2.354821	0.624024
H	0.652911	-1.807747	-2.310313
H	3.472871	0.270379	-1.276437
H	2.722105	-0.638621	-2.582520
H	2.070301	0.924497	-2.119946
H	0.690939	1.181379	0.031195
H	0.615243	-0.158385	1.175365
H	2.138509	0.678573	0.898584
H	2.946511	-2.847229	-2.064031
H	-3.603913	-1.310353	-2.193107
H	-3.357584	-2.163183	-0.667502
H	-1.906173	1.156463	-1.670815
H	-4.698611	-0.914817	0.840225
H	-5.165379	1.191899	2.031175
H	-3.987657	3.268462	1.407543
H	-2.049093	5.979955	-0.812050
H	-0.995198	2.659929	1.679821
H	-0.876232	7.509097	0.736246
H	0.160946	4.186091	3.218887
H	0.227900	6.617148	2.765149

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	1.717430
Cl2	C13	1.720327
O3	C12	1.339484
O3	C14	1.422050
O4	C12	1.199972
O5	C18	1.365228
O5	C21	1.363667
C6	C7	1.504378
C6	C8	1.515414
C6	C10	1.509591
C6	C9	1.509942
C7	C11	1.468755
C7	H27	1.084016
C7	C8	1.508647
C8	C12	1.481167
C8	H28	1.084834
C9	H31	1.091011
C9	H29	1.091071
C9	H30	1.089351
C10	H33	1.087401
C10	H34	1.091156
C10	H32	1.092319
C11	C13	1.327217
C11	H35	1.083086
C14	H37	1.092470
C14	H36	1.091079
C14	C15	1.504377
C15	C17	1.387203
C15	C16	1.390466
C16	H38	1.082974
C16	C18	1.384876
C17	C19	1.386994
C17	H39	1.082645
C18	C20	1.389565
C19	H40	1.081848
C19	C20	1.384138
C20	H41	1.082327
C21	C22	1.388258
C21	C23	1.389999
C22	H42	1.082008
C22	C24	1.385537
C23	H43	1.082628
C23	C25	1.386849
C24	H44	1.082003
C24	C26	1.387106
C25	H45	1.082020
C25	C26	1.386710
C26	H46	1.081378

Total SCF energy

	Value	Units
Total Energy	-1958.42577803	Eh
Nuclear Repulsion	2490.91581440	Eh
Electronic Energy	-4449.34159242	Eh
One Electron Energy	-7634.88333160	Eh
Two Electron Energy	3185.54173918	Eh
Potential Energy	-3911.04672882	Eh
Kinetic Energy	1952.62095079	Eh
Virial Ratio	2.00297284
Dispersion correction	-0.023630140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.18273	19.73286	-0.44988
y	33.64248	-32.87265	0.76983
z	-0.38436	0.00372	-0.38064
μ [Debye]			2.46426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42577803	Eh
Final Single Point Energy	-1958.44940817
Nuclear Repulsion	2490.9158144	Eh
Dispersion correction	-0.023630140	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License