Permethrin_trans_CONF47_gas

Title:	Permethrin_trans_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461224
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_CONF47_gas
Cl	1.724528	0.564600	-0.384218
Cl	4.591334	0.264319	-0.389179
O	-1.428580	-1.940178	0.955988
O	-1.332144	-2.537150	-1.198952
O	-1.910150	2.896806	-0.644712
C	1.390752	-3.802729	-0.304727
C	1.648022	-2.500546	-0.988156
C	0.651708	-2.551592	0.143341
C	2.418223	-4.324545	0.671841
C	0.681643	-4.897252	-1.063160
C	2.935686	-1.792017	-0.816745
C	-0.785627	-2.350852	-0.146770
C	3.057700	-0.496374	-0.562016
C	-2.826649	-1.732442	0.856129
C	-3.214183	-0.420948	0.225152
C	-2.313747	0.627035	0.096720
C	-4.533296	-0.252453	-0.179567
C	-2.741644	1.841000	-0.429974
C	-4.948856	0.961055	-0.700836
C	-4.060554	2.015342	-0.824743
C	-0.814677	3.131777	0.130243
C	0.300479	3.653131	-0.511938
C	-0.804778	2.939386	1.507103
C	1.428429	3.977085	0.224747
C	0.336021	3.255860	2.228679
C	1.456233	3.773391	1.595787
H	1.197679	-2.396607	-1.972584
H	0.978095	-2.144101	1.093189
H	2.912341	-3.527403	1.227618
H	1.949295	-4.990893	1.397194
H	3.189818	-4.896518	0.152224
H	1.415918	-5.514370	-1.584077
H	0.130851	-5.548407	-0.382056
H	-0.017986	-4.516886	-1.802689
H	3.850341	-2.362733	-0.930315
H	-3.303196	-2.556570	0.319690
H	-3.182639	-1.757830	1.887811
H	-1.282649	0.498734	0.398537
H	-5.236296	-1.072064	-0.092801
H	-5.975721	1.089542	-1.016331
H	-4.374406	2.965704	-1.235348
H	0.275559	3.802100	-1.583351
H	-1.677470	2.551277	2.015796
H	2.295886	4.378011	-0.282343
H	0.341994	3.100663	3.299490
H	2.342240	4.015776	2.166365

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	1.713075
Cl2	C13	1.720628
O3	C14	1.416941
O3	C12	1.340939
O4	C12	1.200198
O5	C18	1.360963
O5	C21	1.362288
C6	C9	1.510521
C6	C8	1.520623
C6	C10	1.508654
C6	C7	1.492965
C7	H27	1.087525
C7	C8	1.508487
C7	C11	1.479687
C8	H28	1.083877
C8	C12	1.479998
C9	H29	1.090172
C9	H31	1.092023
C9	H30	1.090894
C10	H32	1.091489
C10	H34	1.086767
C10	H33	1.091457
C11	C13	1.326071
C11	H35	1.084070
C14	H37	1.091669
C14	C15	1.506098
C14	H36	1.092726
C15	C17	1.390053
C15	C16	1.387641
C16	H38	1.081997
C16	C18	1.390760
C17	H39	1.083282
C17	C19	1.384562
C18	C20	1.387718
C19	H40	1.081895
C19	C20	1.384180
C20	H41	1.081798
C21	C22	1.388445
C21	C23	1.390272
C22	C24	1.385613
C22	H42	1.082007
C23	H43	1.082122
C23	C25	1.386452
C24	C26	1.386368
C24	H44	1.081833
C25	C26	1.386818
C25	H45	1.082016
C26	H46	1.081350

Total SCF energy

	Value	Units
Total Energy	-1958.42317128	Eh
Nuclear Repulsion	2650.71270324	Eh
Electronic Energy	-4609.13587452	Eh
One Electron Energy	-7954.96441023	Eh
Two Electron Energy	3345.82853571	Eh
Potential Energy	-3911.04393027	Eh
Kinetic Energy	1952.62075899	Eh
Virial Ratio	2.00297160
Dispersion correction	-0.025875954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.11791	13.30903	0.19111
y	-18.75714	17.98565	-0.77149
z	4.92833	-4.19713	0.73120
μ [Debye]			2.74511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42317128	Eh
Final Single Point Energy	-1958.44904723
Nuclear Repulsion	2650.71270324	Eh
Dispersion correction	-0.025875954	Eh

Report data

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