Permethrin_trans_CONF49_water

Title:	Permethrin_trans_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417725
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_CONF49_water
Cl	4.582740	-2.077750	1.236733
Cl	4.714497	-4.699744	0.040219
O	-1.727232	-1.801734	0.486830
O	-0.248454	-0.214180	1.038277
O	-3.322710	3.562702	0.018562
C	1.183335	-1.231558	-1.553616
C	1.862472	-1.809930	-0.345607
C	0.359127	-1.944918	-0.499363
C	1.292870	-1.931725	-2.886561
C	1.145746	0.271971	-1.682826
C	2.679118	-3.026891	-0.425613
C	-0.535064	-1.213932	0.419503
C	3.829735	-3.230239	0.202625
C	-2.766306	-1.165074	1.252734
C	-3.410953	-0.079731	0.440897
C	-3.082193	1.252020	0.656924
C	-4.308635	-0.413659	-0.570756
C	-3.620668	2.235532	-0.162813
C	-4.864845	0.579905	-1.360548
C	-4.514039	1.909819	-1.171198
C	-2.021179	3.934305	0.250625
C	-0.943305	3.290465	-0.347354
C	-1.821205	5.029479	1.079591
C	0.341934	3.749844	-0.096209
C	-0.530400	5.482823	1.312877
C	0.556728	4.843132	0.732842
H	2.179910	-1.075127	0.385297
H	-0.003713	-2.922448	-0.795883
H	1.229247	-3.015982	-2.808261
H	0.487760	-1.605117	-3.546611
H	2.239153	-1.684198	-3.370728
H	1.978293	0.599508	-2.308793
H	0.222611	0.599744	-2.166178
H	1.234904	0.788755	-0.729840
H	2.315505	-3.838624	-1.044520
H	-3.474211	-1.962684	1.469124
H	-2.376936	-0.789161	2.198941
H	-2.402290	1.518223	1.456619
H	-4.576213	-1.450179	-0.735144
H	-5.568546	0.321287	-2.140747
H	-4.932301	2.686902	-1.798253
H	-1.091500	2.442807	-1.004833
H	-2.670106	5.522998	1.536127
H	1.180173	3.246563	-0.561237
H	-0.378311	6.336612	1.960283
H	1.562150	5.194028	0.923231

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	1.721809
Cl2	C13	1.722970
O3	C14	1.439312
O3	C12	1.330905
O4	C12	1.210178
O5	C21	1.373290
O5	C18	1.372245
C6	C10	1.509539
C6	C8	1.516460
C6	C9	1.509627
C6	C7	1.501675
C7	C8	1.517204
C7	C11	1.467755
C7	H27	1.083939
C8	H28	1.084040
C8	C12	1.475884
C9	H30	1.091119
C9	H31	1.091393
C9	H29	1.088941
C10	H33	1.092356
C10	H34	1.087749
C10	H32	1.091902
C11	C13	1.326632
C11	H35	1.083592
C14	C15	1.500873
C14	H37	1.090058
C14	H36	1.088180
C15	C16	1.388637
C15	C17	1.393120
C16	H38	1.082887
C16	C18	1.388964
C17	H39	1.083049
C17	C19	1.385753
C18	C20	1.386016
C19	H40	1.082030
C19	C20	1.388377
C20	H41	1.082589
C21	C23	1.388013
C21	C22	1.390655
C22	H42	1.082943
C22	C24	1.387783
C23	C25	1.387848
C23	H43	1.082875
C24	H44	1.082676
C24	C26	1.388791
C25	H45	1.082230
C25	C26	1.388342
C26	H46	1.081781

Solvation input


CPCM Dielectric	-0.03060213Eh
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	-1958.43594527	Eh
Nuclear Repulsion	2518.15054306	Eh
Electronic Energy	-4476.58648834	Eh
One Electron Energy	-7690.34131502	Eh
Two Electron Energy	3213.75482668	Eh
Potential Energy	-3910.98537061	Eh
Kinetic Energy	1952.54942533	Eh
Virial Ratio	2.00301479
Dispersion correction	-0.024141282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.67654	23.73485	-0.94168
y	19.60496	-20.42595	-0.82099
z	-13.95077	12.73846	-1.21231
μ [Debye]			4.42483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43594527	Eh
Final Single Point Energy	-1958.46008655
CPCM Dielectric	-0.03060213	Eh
Nuclear Repulsion	2518.15054306	Eh
Dispersion correction	-0.024141282	Eh

Report data

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