Permethrin_trans_CONF56_water

Title:	Permethrin_trans_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410904
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_CONF56_water
Cl	3.005028	-4.690652	-0.795015
Cl	5.019514	-3.298501	-2.316265
O	-1.152188	-0.168255	-1.784521
O	-1.261895	-1.703759	-0.164948
O	-3.134364	3.484780	1.202947
C	1.580427	-0.676553	0.593762
C	1.762656	-1.828953	-0.349876
C	0.835920	-0.682838	-0.724344
C	2.662495	0.368669	0.726090
C	0.868822	-0.949877	1.896368
C	2.987820	-2.013443	-1.135495
C	-0.614243	-0.928028	-0.828680
C	3.580046	-3.175958	-1.377409
C	-2.567118	-0.234280	-1.966196
C	-3.319621	0.463979	-0.867970
C	-2.827565	1.640828	-0.314386
C	-4.546909	-0.035519	-0.446219
C	-3.562927	2.297926	0.662422
C	-5.281858	0.645009	0.513490
C	-4.792191	1.811472	1.081547
C	-1.821898	3.612793	1.586689
C	-1.202123	4.828219	1.334282
C	-1.148541	2.595885	2.253053
C	0.104212	5.028704	1.758717
C	0.158733	2.809743	2.666318
C	0.791515	4.021442	2.421823
H	1.255767	-2.737914	-0.046534
H	1.223930	0.007266	-1.464764
H	3.110710	0.645088	-0.227268
H	2.249564	1.278011	1.166574
H	3.457940	0.013105	1.383070
H	1.610538	-1.098663	2.682888
H	0.246349	-0.103109	2.189250
H	0.242470	-1.837440	1.868929
H	3.452892	-1.133129	-1.563356
H	-2.743163	0.263795	-2.919826
H	-2.899751	-1.268570	-2.069893
H	-1.880486	2.050987	-0.644326
H	-4.929518	-0.955604	-0.870037
H	-6.237377	0.254667	0.837896
H	-5.355689	2.338178	1.840875
H	-1.739275	5.611300	0.814508
H	-1.632175	1.648631	2.457451
H	0.585829	5.977419	1.561621
H	0.682823	2.020387	3.189121
H	1.810524	4.178978	2.748803

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	1.721664
Cl2	C13	1.722944
O3	C14	1.428073
O3	C12	1.334268
O4	C12	1.209029
O5	C18	1.372755
O5	C21	1.373394
C6	C9	1.510255
C6	C8	1.513847
C6	C7	1.500562
C6	C10	1.509261
C7	C8	1.520738
C7	H27	1.084049
C7	C11	1.467058
C8	H28	1.083982
C8	C12	1.474441
C9	H29	1.089126
C9	H31	1.091229
C9	H30	1.091532
C10	H34	1.086664
C10	H32	1.091281
C10	H33	1.090994
C11	H35	1.083656
C11	C13	1.326912
C14	C15	1.503305
C14	H36	1.090175
C14	H37	1.091400
C15	C16	1.390521
C15	C17	1.390542
C16	H38	1.083536
C16	C18	1.388052
C17	C19	1.387195
C17	H39	1.082852
C18	C20	1.386865
C19	H40	1.081953
C19	C20	1.386758
C20	H41	1.082372
C21	C22	1.387476
C21	C23	1.389803
C22	C24	1.388110
C22	H42	1.082549
C23	C25	1.387620
C23	H43	1.083038
C24	H44	1.082064
C24	C26	1.388046
C25	C26	1.388670
C25	H45	1.082163
C26	H46	1.081718

Solvation input


CPCM Dielectric	-0.03135881Eh
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	-1958.43606514	Eh
Nuclear Repulsion	2530.53778289	Eh
Electronic Energy	-4488.97384803	Eh
One Electron Energy	-7714.61235319	Eh
Two Electron Energy	3225.63850516	Eh
Potential Energy	-3910.99361490	Eh
Kinetic Energy	1952.55754976	Eh
Virial Ratio	2.00301067
Dispersion correction	-0.024680099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.53863	17.85254	0.31391
y	27.03517	-25.81307	1.22210
z	16.10646	-16.36524	-0.25878
μ [Debye]			3.27392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43606514	Eh
Final Single Point Energy	-1958.46074524
CPCM Dielectric	-0.03135881	Eh
Nuclear Repulsion	2530.53778289	Eh
Dispersion correction	-0.024680099	Eh

Report data

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