Permethrin_trans_CONF164_water

Title:	Permethrin_trans_CONF164_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410936
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_CONF164_water
Cl	1.563806	-4.051400	1.249246
Cl	3.758353	-5.352270	-0.104661
O	-1.277606	-1.455743	-0.034989
O	0.117278	-0.058647	1.022760
O	-2.897384	3.867613	0.184793
C	1.994331	-0.629475	-1.415792
C	2.370892	-1.524036	-0.287604
C	0.924981	-1.471081	-0.732515
C	2.333798	-1.055109	-2.823150
C	2.053412	0.864438	-1.213868
C	3.138531	-2.770840	-0.497948
C	-0.085163	-0.902402	0.177897
C	2.862025	-3.903752	0.130839
C	-2.404803	-0.995523	0.731667
C	-3.021470	0.202832	0.072176
C	-2.676714	1.485337	0.480949
C	-3.910704	0.030978	-0.985704
C	-3.194762	2.583611	-0.192062
C	-4.444244	1.136000	-1.630848
C	-4.079227	2.418515	-1.247698
C	-1.615531	4.189412	0.556706
C	-0.499366	3.661886	-0.082882
C	-1.475004	5.122649	1.574396
C	0.763920	4.079812	0.310555
C	-0.205135	5.536148	1.951299
C	0.919204	5.014779	1.325765
H	2.571919	-1.025013	0.657320
H	0.576897	-2.316300	-1.315361
H	2.244162	-2.131580	-2.970188
H	1.669875	-0.567864	-3.538774
H	3.356723	-0.767671	-3.072421
H	3.016687	1.240227	-1.566037
H	1.273972	1.367314	-1.791107
H	1.951332	1.160858	-0.172277
H	3.979002	-2.758497	-1.182666
H	-3.097530	-1.834957	0.734653
H	-2.115734	-0.789774	1.762233
H	-2.007775	1.624044	1.320781
H	-4.190605	-0.967517	-1.298136
H	-5.142637	1.002322	-2.446540
H	-4.482480	3.284221	-1.757607
H	-0.602635	2.939562	-0.883124
H	-2.353988	5.524515	2.062909
H	1.633202	3.672442	-0.189702
H	-0.098853	6.265292	2.744027
H	1.908424	5.334696	1.624348

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	1.719886
Cl2	C13	1.719613
O3	C14	1.438797
O3	C12	1.331701
O4	C12	1.211073
O5	C21	1.372961
O5	C18	1.370808
C6	C10	1.508655
C6	C8	1.522720
C6	C9	1.508993
C6	C7	1.488236
C7	C11	1.479201
C7	H27	1.087344
C7	C8	1.513740
C8	H28	1.084097
C8	C12	1.473987
C9	H31	1.091390
C9	H29	1.090158
C9	H30	1.091017
C10	H32	1.092309
C10	H33	1.092527
C10	H34	1.087749
C11	C13	1.324884
C11	H35	1.084151
C14	C15	1.500420
C14	H37	1.089936
C14	H36	1.088361
C15	C16	1.389522
C15	C17	1.392617
C16	H38	1.082606
C16	C18	1.388353
C17	H39	1.083028
C17	C19	1.386344
C18	C20	1.387048
C19	H40	1.082116
C19	C20	1.387403
C20	H41	1.082620
C21	C23	1.387938
C21	C22	1.390389
C22	H42	1.082961
C22	C24	1.387568
C23	C25	1.387662
C23	H43	1.082938
C24	H44	1.082524
C24	C26	1.388858
C25	H45	1.082296
C25	C26	1.388257
C26	H46	1.081691

Solvation input


CPCM Dielectric	-0.02928497Eh
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	-1958.43344619	Eh
Nuclear Repulsion	2549.26811352	Eh
Electronic Energy	-4507.70155971	Eh
One Electron Energy	-7752.83762486	Eh
Two Electron Energy	3245.13606514	Eh
Potential Energy	-3911.00001913	Eh
Kinetic Energy	1952.56657294	Eh
Virial Ratio	2.00300470
Dispersion correction	-0.024929695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.14925	7.42426	0.27501
y	31.58535	-31.71088	-0.12553
z	-12.19642	10.90930	-1.28713
μ [Debye]			3.36064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43344619	Eh
Final Single Point Energy	-1958.45837589
CPCM Dielectric	-0.02928497	Eh
Nuclear Repulsion	2549.26811352	Eh
Dispersion correction	-0.024929695	Eh

Report data

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