Permethrin_trans_CONF16_gas

Title:	Permethrin_trans_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411204
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_CONF16_gas
Cl	1.797060	0.233412	-2.520282
Cl	4.207461	0.694246	-1.001076
O	-1.636814	-1.993172	1.323436
O	-1.510565	-2.670440	-0.804483
O	-2.216407	3.081766	0.424990
C	1.356669	-3.607067	-0.000497
C	1.425896	-2.261594	-0.654242
C	0.477444	-2.489167	0.514357
C	2.462900	-4.045669	0.930672
C	0.777434	-4.751453	-0.796510
C	2.573227	-1.360209	-0.494053
C	-0.976359	-2.410478	0.239804
C	2.819111	-0.294060	-1.245556
C	-3.024305	-1.704052	1.153243
C	-3.234528	-0.440402	0.367544
C	-2.601604	0.728613	0.776116
C	-4.053561	-0.427494	-0.751523
C	-2.786803	1.901076	0.058057
C	-4.252737	0.755286	-1.448144
C	-3.618515	1.920558	-1.054865
C	-0.986724	3.079450	1.022665
C	-0.833706	3.818351	2.185714
C	0.094401	2.408794	0.462823
C	0.412292	3.890494	2.791223
C	1.331913	2.483147	1.082045
C	1.496943	3.220897	2.246200
H	0.918110	-2.197362	-1.610114
H	0.777413	-2.065224	1.465820
H	2.111730	-4.852645	1.575171
H	3.318193	-4.421296	0.366211
H	2.816095	-3.248865	1.584834
H	0.309449	-5.483984	-0.136378
H	0.034193	-4.431697	-1.521297
H	1.578041	-5.259161	-1.337068
H	3.288221	-1.567666	0.292257
H	-3.542869	-2.542616	0.684238
H	-3.405691	-1.596315	2.169060
H	-1.961739	0.721545	1.650470
H	-4.522524	-1.342804	-1.087914
H	-4.889988	0.765499	-2.322360
H	-3.756192	2.843392	-1.602654
H	-1.686715	4.336042	2.604392
H	-0.022508	1.840521	-0.451510
H	0.530253	4.469578	3.697631
H	2.176828	1.971039	0.641742
H	2.467067	3.276940	2.721169

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	1.716899
Cl2	C13	1.721637
O3	C14	1.427476
O3	C12	1.335890
O4	C12	1.201454
O5	C18	1.361624
O5	C21	1.367238
C6	C7	1.497489
C6	C10	1.509559
C6	C8	1.512551
C6	C9	1.511024
C7	H27	1.084280
C7	C8	1.522161
C7	C11	1.467830
C8	H28	1.083970
C8	C12	1.481592
C9	H30	1.091438
C9	H29	1.090830
C9	H31	1.089757
C10	H32	1.091506
C10	H34	1.091303
C10	H33	1.086263
C11	H35	1.082838
C11	C13	1.327362
C14	C15	1.502773
C14	H37	1.090388
C14	H36	1.091817
C15	C16	1.390726
C15	C17	1.386828
C16	C18	1.387291
C16	H38	1.083500
C17	H39	1.082071
C17	C19	1.387055
C18	C20	1.389503
C19	H40	1.081872
C19	C20	1.383750
C20	H41	1.081966
C21	C22	1.386388
C21	C23	1.389976
C22	H42	1.082090
C22	C24	1.387212
C23	H43	1.082870
C23	C25	1.385785
C24	C26	1.386318
C24	H44	1.082048
C25	C26	1.388080
C25	H45	1.081667
C26	H46	1.081608

Total SCF energy

	Value	Units
Total Energy	-1958.42611453	Eh
Nuclear Repulsion	2628.98672510	Eh
Electronic Energy	-4587.41283964	Eh
One Electron Energy	-7911.21730370	Eh
Two Electron Energy	3323.80446406	Eh
Potential Energy	-3911.04898360	Eh
Kinetic Energy	1952.62286907	Eh
Virial Ratio	2.00297203
Dispersion correction	-0.025250594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.96537	11.20139	0.23602
y	-18.62973	17.81347	-0.81627
z	14.02106	-13.17532	0.84574
μ [Debye]			3.04727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42611453	Eh
Final Single Point Energy	-1958.45136513
Nuclear Repulsion	2628.9867251	Eh
Dispersion correction	-0.025250594	Eh

Report data

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