Permethrin_trans_CONF213_gas

Title:	Permethrin_trans_CONF213_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461181
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_CONF213_gas
Cl	3.202474	-1.279321	-3.034905
Cl	5.220271	-1.022138	-0.990050
O	-1.469221	-2.149459	1.027680
O	-1.299059	-2.495645	-1.178484
O	-2.531917	2.967864	2.195283
C	1.161464	-4.219252	-0.282652
C	1.608500	-2.903216	-0.850409
C	0.566354	-2.932974	0.249513
C	2.064352	-4.972244	0.666588
C	0.356890	-5.133129	-1.175354
C	2.932134	-2.335671	-0.570246
C	-0.815084	-2.508885	-0.077586
C	3.674265	-1.640170	-1.423507
C	-2.812761	-1.679667	0.878025
C	-2.855688	-0.224794	0.507871
C	-2.640672	0.736579	1.488752
C	-3.093275	0.173820	-0.801774
C	-2.682103	2.084656	1.168492
C	-3.132433	1.524196	-1.114010
C	-2.932639	2.487142	-0.138455
C	-1.896496	4.158171	1.991659
C	-2.448928	5.283173	2.586075
C	-0.711159	4.250537	1.272038
C	-1.809030	6.506646	2.461543
C	-0.087725	5.482138	1.147163
C	-0.631405	6.614077	1.737336
H	1.204386	-2.677386	-1.830436
H	0.896519	-2.651086	1.243098
H	2.822774	-5.529933	0.114943
H	2.578993	-4.325730	1.376525
H	1.483431	-5.688605	1.249267
H	-0.246283	-4.595699	-1.902171
H	1.031271	-5.793552	-1.722791
H	-0.310636	-5.762060	-0.583045
H	3.352401	-2.483269	0.416795
H	-3.351567	-2.284713	0.147479
H	-3.269069	-1.839701	1.854694
H	-2.451115	0.445035	2.515073
H	-3.241437	-0.569035	-1.573477
H	-3.325044	1.835272	-2.132160
H	-2.978345	3.538116	-0.392585
H	-3.371339	5.191996	3.144301
H	-0.275610	3.370206	0.816949
H	-2.241592	7.382249	2.927351
H	0.835770	5.553042	0.587833
H	-0.136869	7.570794	1.638733

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	1.717382
Cl2	C13	1.720460
O3	C14	1.431154
O3	C12	1.333677
O4	C12	1.202657
O5	C21	1.364571
O5	C18	1.362686
C6	C9	1.511046
C6	C8	1.513891
C6	C10	1.509777
C6	C7	1.501379
C7	H27	1.083864
C7	C8	1.515514
C7	C11	1.467176
C8	H28	1.084288
C8	C12	1.481626
C9	H30	1.089425
C9	H29	1.091116
C9	H31	1.090943
C10	H33	1.091162
C10	H32	1.086698
C10	H34	1.091776
C11	H35	1.082894
C11	C13	1.327605
C14	C15	1.501836
C14	H37	1.089821
C14	H36	1.090912
C15	C16	1.390179
C15	C17	1.389428
C16	H38	1.083635
C16	C18	1.386216
C17	C19	1.386557
C17	H39	1.081347
C18	C20	1.390278
C19	C20	1.385240
C19	H40	1.081895
C20	H41	1.082228
C21	C22	1.387134
C21	C23	1.389752
C22	C24	1.386313
C22	H42	1.082022
C23	C25	1.386039
C23	H43	1.082493
C24	C26	1.386657
C24	H44	1.082020
C25	C26	1.387508
C25	H45	1.081998
C26	H46	1.081479

Total SCF energy

	Value	Units
Total Energy	-1958.42694373	Eh
Nuclear Repulsion	2435.94643616	Eh
Electronic Energy	-4394.37337989	Eh
One Electron Energy	-7525.16251233	Eh
Two Electron Energy	3130.78913244	Eh
Potential Energy	-3911.04791822	Eh
Kinetic Energy	1952.62097449	Eh
Virial Ratio	2.00297342
Dispersion correction	-0.021139737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.04038	21.80798	-0.23239
y	-6.14026	5.84864	-0.29162
z	12.23371	-11.64436	0.58935
μ [Debye]			1.77268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42694373	Eh
Final Single Point Energy	-1958.44808347
Nuclear Repulsion	2435.94643616	Eh
Dispersion correction	-0.021139737	Eh

Report data

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