Permethrin_trans_CONF102_water

Title:	Permethrin_trans_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461410
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_CONF102_water
Cl	0.768913	-0.090156	-1.031191
Cl	3.578168	0.328939	-0.492860
O	-1.720852	-2.507137	0.923135
O	-1.597426	-3.247014	-1.186953
O	-1.566376	2.685239	1.533230
C	1.222365	-4.383923	-0.288864
C	1.349170	-3.044437	-0.920618
C	0.348510	-3.245506	0.208145
C	2.284304	-4.836484	0.683167
C	0.635703	-5.511110	-1.100477
C	2.478011	-2.117833	-0.694620
C	-1.072052	-3.033544	-0.117392
C	2.307628	-0.803095	-0.735467
C	-2.982390	-1.858797	0.684305
C	-2.725727	-0.471632	0.169429
C	-2.264157	0.499609	1.051886
C	-2.859663	-0.165046	-1.179842
C	-1.953173	1.769598	0.590656
C	-2.542171	1.108325	-1.631913
C	-2.089886	2.084219	-0.756587
C	-0.717995	3.711037	1.189739
C	0.479762	3.474743	0.526842
C	-1.070550	4.992185	1.585207
C	1.319097	4.542515	0.245902
C	-0.213758	6.049744	1.311060
C	0.977914	5.831764	0.634227
H	0.888207	-2.957152	-1.900958
H	0.646194	-2.841943	1.168726
H	2.661283	-4.022166	1.302342
H	1.887811	-5.602103	1.351548
H	3.130450	-5.269834	0.146980
H	0.115742	-6.221839	-0.456283
H	-0.061566	-5.171482	-1.862513
H	1.437270	-6.051166	-1.606897
H	3.469914	-2.507852	-0.498630
H	-3.605084	-2.438164	0.003013
H	-3.472730	-1.834793	1.655746
H	-2.151089	0.271286	2.105528
H	-3.212139	-0.914392	-1.876338
H	-2.652294	1.350739	-2.680667
H	-1.859492	3.074878	-1.126499
H	0.763472	2.471313	0.236589
H	-2.004216	5.159786	2.106866
H	2.250927	4.359636	-0.273198
H	-0.487280	7.049117	1.622703
H	1.639229	6.659135	0.414713

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	1.721447
Cl2	C13	1.718904
O3	C14	1.438354
O3	C12	1.334445
O4	C12	1.210598
O5	C21	1.374772
O5	C18	1.369838
C6	C7	1.486410
C6	C10	1.507793
C6	C8	1.518761
C6	C9	1.509096
C7	H27	1.086817
C7	C8	1.521793
C7	C11	1.477820
C8	H28	1.083603
C8	C12	1.472718
C9	H31	1.091445
C9	H30	1.090923
C9	H29	1.090231
C10	H32	1.091092
C10	H34	1.091161
C10	H33	1.087304
C11	H35	1.083697
C11	C13	1.326362
C14	H36	1.089758
C14	C15	1.501732
C14	H37	1.088443
C15	C16	1.391074
C15	C17	1.390132
C16	C18	1.386476
C16	H38	1.084010
C17	H39	1.082065
C17	C19	1.388036
C18	C20	1.390230
C19	C20	1.386768
C19	H40	1.082024
C20	H41	1.082276
C21	C23	1.386373
C21	C22	1.389204
C22	H42	1.082409
C22	C24	1.386920
C23	C25	1.388409
C23	H43	1.082567
C24	C26	1.389016
C24	H44	1.082228
C25	H45	1.081981
C25	C26	1.387696
C26	H46	1.081696

Solvation input


CPCM Dielectric	-0.02797238Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.43188004	Eh
Nuclear Repulsion	2643.17260225	Eh
Electronic Energy	-4601.60448230	Eh
One Electron Energy	-7940.92641812	Eh
Two Electron Energy	3339.32193583	Eh
Potential Energy	-3911.00305488	Eh
Kinetic Energy	1952.57117484	Eh
Virial Ratio	2.00300153
Dispersion correction	-0.026439382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.08048	6.88036	0.79988
y	-14.80582	14.40058	-0.40524
z	2.58399	-2.23900	0.34499
μ [Debye]			2.44205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43188004	Eh
Final Single Point Energy	-1958.45831943
CPCM Dielectric	-0.02797238	Eh
Nuclear Repulsion	2643.17260225	Eh
Dispersion correction	-0.026439382	Eh

Report data

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