Permethrin_trans_CONF69_water

Title:	Permethrin_trans_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410891
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_CONF69_water
Cl	3.314623	-4.217039	1.331428
Cl	4.725730	-4.758241	-1.125770
O	-1.662471	-1.481178	-1.664117
O	-1.075158	-1.862669	0.459693
O	-1.976883	3.378193	-0.521152
C	1.595072	-0.605961	-0.745206
C	1.769438	-2.052371	-0.368190
C	0.603143	-1.641618	-1.237468
C	2.479711	0.015399	-1.797973
C	1.213843	0.364719	0.346082
C	2.818660	-2.887411	-0.964371
C	-0.768449	-1.688213	-0.696313
C	3.516221	-3.821921	-0.331838
C	-3.025139	-1.306319	-1.274098
C	-3.235409	-0.024963	-0.516314
C	-2.494834	1.110514	-0.827758
C	-4.189343	0.035370	0.491758
C	-2.710983	2.287798	-0.130007
C	-4.407677	1.225682	1.171745
C	-3.672418	2.361549	0.870521
C	-1.476028	4.240060	0.421539
C	-1.470891	5.589981	0.100856
C	-0.937575	3.792174	1.621815
C	-0.922580	6.500664	0.992959
C	-0.403825	4.716313	2.509086
C	-0.393742	6.070618	2.202145
H	1.512673	-2.282074	0.659710
H	0.677914	-1.869690	-2.294951
H	2.676015	-0.646772	-2.639740
H	2.007107	0.914508	-2.196426
H	3.438791	0.308080	-1.367393
H	0.627382	1.191367	-0.061002
H	0.643181	-0.090037	1.152669
H	2.117088	0.789891	0.786614
H	3.042294	-2.745372	-2.014945
H	-3.578218	-1.289952	-2.213238
H	-3.379732	-2.162664	-0.697337
H	-1.743123	1.093849	-1.607829
H	-4.759648	-0.848174	0.749949
H	-5.155620	1.270263	1.952343
H	-3.849375	3.284711	1.407290
H	-1.890069	5.922872	-0.840135
H	-0.925952	2.737152	1.865984
H	-0.918149	7.552917	0.740892
H	0.013999	4.369020	3.444860
H	0.026327	6.784116	2.898152

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	1.721399
Cl2	C13	1.723350
O3	C12	1.333710
O3	C14	1.428130
O4	C12	1.208658
O5	C18	1.371444
O5	C21	1.371983
C6	C7	1.504874
C6	C8	1.516189
C6	C10	1.509458
C6	C9	1.508971
C7	C11	1.467512
C7	H27	1.084099
C7	C8	1.511491
C8	C12	1.475224
C8	H28	1.084379
C9	H30	1.091108
C9	H31	1.091282
C9	H29	1.088842
C10	H33	1.087677
C10	H34	1.091188
C10	H32	1.092246
C11	C13	1.326649
C11	H35	1.083463
C14	H37	1.091658
C14	H36	1.090022
C14	C15	1.503437
C15	C17	1.389187
C15	C16	1.390955
C16	H38	1.083447
C16	C18	1.385487
C17	C19	1.388126
C17	H39	1.082848
C18	C20	1.389551
C19	H40	1.082007
C19	C20	1.386195
C20	H41	1.082434
C21	C22	1.387498
C21	C23	1.389675
C22	H42	1.082585
C22	C24	1.387745
C23	H43	1.082970
C23	C25	1.387866
C24	H44	1.082032
C24	C26	1.388071
C25	H45	1.082064
C25	C26	1.388689
C26	H46	1.081648

Solvation input


CPCM Dielectric	-0.03125902Eh
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	-1958.43625173	Eh
Nuclear Repulsion	2491.34714599	Eh
Electronic Energy	-4449.78339772	Eh
One Electron Energy	-7636.58124274	Eh
Two Electron Energy	3186.79784502	Eh
Potential Energy	-3910.99764975	Eh
Kinetic Energy	1952.56139802	Eh
Virial Ratio	2.00300879
Dispersion correction	-0.023790578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.96857	19.40684	-0.56174
y	34.89256	-33.68213	1.21043
z	-0.62071	-0.20745	-0.82816
μ [Debye]			3.99194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43625173	Eh
Final Single Point Energy	-1958.46004231
CPCM Dielectric	-0.03125902	Eh
Nuclear Repulsion	2491.34714599	Eh
Dispersion correction	-0.023790578	Eh

Report data

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