Permethrin_trans_CONF171_gas

Title:	Permethrin_trans_CONF171_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461164
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF171_gas
Cl	2.727959	-2.735021	-3.676825
Cl	4.998306	-1.334893	-2.577374
O	-1.020545	-1.141721	1.314172
O	-1.297529	-2.425782	-0.501472
O	-2.709108	4.048156	0.775562
C	1.463023	-3.564072	0.505674
C	1.640217	-2.708785	-0.717207
C	0.872279	-2.169901	0.470104
C	2.624028	-3.771045	1.449628
C	0.577906	-4.781478	0.390683
C	2.934943	-2.109189	-1.065093
C	-0.587657	-1.944639	0.342049
C	3.472554	-2.071857	-2.278464
C	-2.415309	-0.821448	1.351626
C	-2.727869	0.384100	0.512827
C	-2.546203	1.652087	1.055549
C	-3.188480	0.248724	-0.790809
C	-2.821503	2.779553	0.294185
C	-3.469761	1.381697	-1.539987
C	-3.286118	2.646199	-1.008377
C	-1.840654	4.320488	1.793874
C	-0.494374	3.987513	1.709022
C	-2.331676	4.994578	2.901157
C	0.356457	4.331186	2.747183
C	-1.467136	5.342703	3.928636
C	-0.123687	5.007741	3.860062
H	1.017287	-2.991827	-1.557965
H	1.381277	-1.442217	1.092685
H	2.261320	-4.087771	2.428450
H	3.290932	-4.548885	1.074435
H	3.219278	-2.871780	1.602694
H	1.171648	-5.634729	0.059898
H	0.145388	-5.037411	1.359748
H	-0.236767	-4.649690	-0.316010
H	3.513019	-1.649679	-0.272796
H	-3.013745	-1.679685	1.043894
H	-2.623939	-0.619376	2.402204
H	-2.198340	1.752194	2.076818
H	-3.318853	-0.735992	-1.218028
H	-3.831739	1.279803	-2.554430
H	-3.505601	3.532023	-1.589657
H	-0.115001	3.467550	0.838571
H	-3.382333	5.248932	2.948108
H	1.405008	4.072668	2.680942
H	-1.851091	5.873298	4.789831
H	0.546922	5.276002	4.664939

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	1.717446
Cl2	C13	1.720576
O3	C12	1.333076
O3	C14	1.431553
O4	C12	1.202890
O5	C21	1.365773
O5	C18	1.361510
C6	C8	1.514581
C6	C9	1.510569
C6	C7	1.502781
C6	C10	1.509547
C7	C8	1.513219
C7	H27	1.083987
C7	C11	1.468624
C8	H28	1.084532
C8	C12	1.482752
C9	H31	1.089233
C9	H30	1.091131
C9	H29	1.090855
C10	H34	1.086497
C10	H32	1.090865
C10	H33	1.091632
C11	C13	1.327663
C11	H35	1.083077
C14	H37	1.089988
C14	C15	1.501540
C14	H36	1.090594
C15	C16	1.391165
C15	C17	1.389229
C16	C18	1.388036
C16	H38	1.083522
C17	H39	1.081286
C17	C19	1.387088
C18	C20	1.389359
C19	H40	1.081899
C19	C20	1.383943
C20	H41	1.082009
C21	C23	1.386209
C21	C22	1.389439
C22	C24	1.385569
C22	H42	1.082576
C23	H43	1.082026
C23	C25	1.387203
C24	C26	1.388079
C24	H44	1.081979
C25	H45	1.081947
C25	C26	1.386275
C26	H46	1.081438

Total SCF energy

	Value	Units
Total Energy	-1958.42668358	Eh
Nuclear Repulsion	2442.67052133	Eh
Electronic Energy	-4401.09720491	Eh
One Electron Energy	-7538.48368767	Eh
Two Electron Energy	3137.38648276	Eh
Potential Energy	-3911.04263827	Eh
Kinetic Energy	1952.61595469	Eh
Virial Ratio	2.00297587
Dispersion correction	-0.021315463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.29802	17.37738	0.07936
y	-0.28549	0.23204	-0.05345
z	27.95855	-26.63910	1.31945
μ [Debye]			3.36258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42668358	Eh
Final Single Point Energy	-1958.44799904
Nuclear Repulsion	2442.67052133	Eh
Dispersion correction	-0.021315463	Eh

Report data

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