Permethrin_trans_CONF108_gas

Title:	Permethrin_trans_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461128
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_CONF108_gas
Cl	4.921974	-2.289401	0.416367
Cl	4.744126	-5.060497	-0.368036
O	-1.531613	-1.708444	0.625232
O	0.170038	-0.281301	0.926392
O	-2.832679	3.516437	-0.688735
C	1.135599	-1.605971	-1.742988
C	1.937993	-2.110790	-0.576315
C	0.427265	-2.160503	-0.524211
C	1.044187	-2.436893	-3.000746
C	1.146802	-0.122171	-2.020536
C	2.692913	-3.368943	-0.640502
C	-0.289439	-1.269523	0.417273
C	3.949083	-3.539628	-0.246935
C	-2.397534	-0.908324	1.437600
C	-3.143908	0.095678	0.605166
C	-2.615001	1.364502	0.389939
C	-4.356883	-0.254755	0.023615
C	-3.308522	2.275143	-0.397514
C	-5.036245	0.657530	-0.768245
C	-4.520895	1.925047	-0.977828
C	-2.056406	4.197220	0.204181
C	-0.951368	4.868340	-0.297272
C	-2.380755	4.281353	1.552574
C	-0.167412	5.629250	0.556102
C	-1.581145	5.035507	2.396578
C	-0.473056	5.710861	1.906017
H	2.380073	-1.332255	0.034887
H	-0.038105	-3.129631	-0.666785
H	0.954607	-3.504933	-2.805753
H	0.171846	-2.140587	-3.585013
H	1.928402	-2.287466	-3.622365
H	1.956766	0.111329	-2.713488
H	0.210673	0.190083	-2.487353
H	1.291191	0.478458	-1.126493
H	2.195387	-4.243348	-1.041596
H	-3.091476	-1.616458	1.889938
H	-1.835131	-0.423342	2.236172
H	-1.662147	1.629350	0.830063
H	-4.770860	-1.241330	0.190215
H	-5.981712	0.385824	-1.218561
H	-5.047216	2.646578	-1.588714
H	-0.716559	4.795428	-1.350921
H	-3.250538	3.767099	1.940529
H	0.692976	6.153341	0.161678
H	-1.832893	5.098511	3.446916
H	0.144487	6.299266	2.570718

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	1.717427
Cl2	C13	1.720407
O3	C12	1.333752
O3	C14	1.431766
O4	C12	1.202873
O5	C21	1.365051
O5	C18	1.360899
C6	C7	1.503265
C6	C10	1.509576
C6	C9	1.510213
C6	C8	1.514814
C7	H27	1.084029
C7	C8	1.512443
C7	C11	1.468664
C8	C12	1.481183
C8	H28	1.084484
C9	H31	1.091135
C9	H30	1.090937
C9	H29	1.089383
C10	H34	1.086700
C10	H32	1.091213
C10	H33	1.091677
C11	C13	1.327400
C11	H35	1.083048
C14	C15	1.502678
C14	H37	1.090515
C14	H36	1.089779
C15	C16	1.391395
C15	C17	1.390077
C16	H38	1.082490
C16	C18	1.389360
C17	H39	1.082803
C17	C19	1.385943
C18	C20	1.388949
C19	C20	1.384236
C19	H40	1.081904
C20	H41	1.082036
C21	C23	1.389404
C21	C22	1.386711
C22	H42	1.081955
C22	C24	1.386297
C23	H43	1.082353
C23	C25	1.385809
C24	H44	1.081901
C24	C26	1.386488
C25	H45	1.081923
C25	C26	1.387305
C26	H46	1.081391

Total SCF energy

	Value	Units
Total Energy	-1958.42659312	Eh
Nuclear Repulsion	2463.00094972	Eh
Electronic Energy	-4421.42754283	Eh
One Electron Energy	-7579.28012488	Eh
Two Electron Energy	3157.85258205	Eh
Potential Energy	-3911.04297578	Eh
Kinetic Energy	1952.61638266	Eh
Virial Ratio	2.00297560
Dispersion correction	-0.021973746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.64121	27.69690	-0.94430
y	21.01293	-21.12717	-0.11424
z	-7.83363	7.54261	-0.29102
μ [Debye]			2.52836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42659312	Eh
Final Single Point Energy	-1958.44856686
Nuclear Repulsion	2463.00094972	Eh
Dispersion correction	-0.021973746	Eh

Report data

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