Permethrin_trans_CONF6_water

Title:	Permethrin_trans_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417717
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_CONF6_water
Cl	3.736807	0.040798	-1.742083
Cl	4.662692	0.561140	0.941848
O	-2.013251	-2.201361	0.761250
O	-1.370893	-1.681619	-1.317561
O	-2.561579	2.812811	0.830990
C	1.274719	-3.092785	-0.298545
C	1.459311	-1.602735	-0.358190
C	0.263611	-2.178152	0.365930
C	2.137899	-3.906013	0.633991
C	0.941290	-3.815960	-1.579112
C	2.496895	-0.932033	0.440270
C	-1.092739	-1.987402	-0.181912
C	3.495597	-0.216312	-0.057644
C	-3.383965	-2.026432	0.413795
C	-3.758522	-0.587534	0.184198
C	-2.969295	0.450452	0.657339
C	-4.937801	-0.298492	-0.497430
C	-3.333522	1.764763	0.396750
C	-5.315071	1.018864	-0.704725
C	-4.507851	2.063087	-0.274324
C	-1.197743	2.747995	0.685032
C	-0.434078	3.373737	1.660028
C	-0.590809	2.134867	-0.406069
C	0.948416	3.392678	1.538025
C	0.792280	2.156768	-0.509496
C	1.568758	2.781616	0.457530
H	1.246533	-1.159130	-1.325126
H	0.312148	-2.166579	1.449144
H	3.105322	-4.112394	0.172974
H	2.319658	-3.408015	1.585650
H	1.661742	-4.864037	0.848445
H	0.427570	-3.191909	-2.306508
H	1.862716	-4.167951	-2.045306
H	0.319254	-4.690457	-1.380665
H	2.452969	-1.030819	1.518479
H	-3.640441	-2.630000	-0.459429
H	-3.936738	-2.430609	1.261895
H	-2.062338	0.251130	1.214847
H	-5.557903	-1.104400	-0.870505
H	-6.234220	1.239128	-1.231399
H	-4.783329	3.092760	-0.462338
H	-0.919227	3.845164	2.505312
H	-1.178633	1.648010	-1.173686
H	1.540490	3.882234	2.300140
H	1.261302	1.684991	-1.362885
H	2.646551	2.795848	0.367150

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	1.720937
Cl2	C13	1.722070
O3	C14	1.424845
O3	C12	1.335169
O4	C12	1.208541
O5	C21	1.373155
O5	C18	1.372175
C6	C7	1.502625
C6	C9	1.508656
C6	C10	1.507982
C6	C8	1.516714
C7	H27	1.084908
C7	C11	1.471040
C7	C8	1.511672
C8	H28	1.084363
C8	C12	1.475195
C9	H30	1.089354
C9	H29	1.091346
C9	H31	1.091112
C10	H33	1.090991
C10	H32	1.087406
C10	H34	1.091355
C11	H35	1.083616
C11	C13	1.325738
C14	C15	1.504472
C14	H37	1.090042
C14	H36	1.092060
C15	C16	1.387140
C15	C17	1.392430
C16	C18	1.388518
C16	H38	1.083105
C17	H39	1.083143
C17	C19	1.385904
C18	C20	1.385058
C19	C20	1.388255
C19	H40	1.082006
C20	H41	1.082342
C21	C22	1.387571
C21	C23	1.390970
C22	H42	1.082644
C22	C24	1.387996
C23	H43	1.082498
C23	C25	1.387124
C24	C26	1.387692
C24	H44	1.082144
C25	H45	1.082048
C25	C26	1.388702
C26	H46	1.081669

Solvation input


CPCM Dielectric	-0.03036590Eh
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	-1958.43638017	Eh
Nuclear Repulsion	2643.33466581	Eh
Electronic Energy	-4601.77104598	Eh
One Electron Energy	-7940.67213731	Eh
Two Electron Energy	3338.90109133	Eh
Potential Energy	-3911.00063228	Eh
Kinetic Energy	1952.56425211	Eh
Virial Ratio	2.00300739
Dispersion correction	-0.027339124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.93346	19.54866	-0.38480
y	-16.42163	14.72073	-1.70090
z	1.33994	-0.36957	0.97037
μ [Debye]			5.07261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43638017	Eh
Final Single Point Energy	-1958.46371929
CPCM Dielectric	-0.0303659	Eh
Nuclear Repulsion	2643.33466581	Eh
Dispersion correction	-0.027339124	Eh

Report data

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