Permethrin_trans_CONF15_water

Title:	Permethrin_trans_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417758
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_CONF15_water
Cl	2.859197	0.101276	-2.518259
Cl	4.633129	0.591316	-0.295847
O	-1.771128	-2.052298	1.229215
O	-1.501729	-2.137609	-0.988793
O	-2.456266	2.986425	0.532937
C	1.268170	-3.373373	-0.151054
C	1.451187	-1.942788	-0.570043
C	0.397970	-2.296948	0.464050
C	2.264289	-4.020558	0.779790
C	0.713497	-4.331743	-1.175935
C	2.615944	-1.159467	-0.143649
C	-1.031353	-2.154636	0.124826
C	3.274442	-0.285219	-0.893727
C	-3.179628	-1.851551	1.071727
C	-3.496950	-0.534246	0.422287
C	-2.823864	0.614447	0.824522
C	-4.457806	-0.460405	-0.577844
C	-3.082384	1.818621	0.186050
C	-4.739726	0.759208	-1.177015
C	-4.043787	1.900887	-0.813348
C	-1.153961	2.986576	0.965861
C	-0.825941	3.914545	1.944751
C	-0.180159	2.156025	0.422517
C	0.486096	4.010498	2.385804
C	1.124288	2.256082	0.883553
C	1.465913	3.177577	1.863836
H	1.061334	-1.709344	-1.554259
H	0.638780	-2.052576	1.492342
H	3.146291	-4.350345	0.228187
H	2.595495	-3.360995	1.580656
H	1.818397	-4.899345	1.248124
H	0.085401	-3.850391	-1.921200
H	1.539662	-4.809168	-1.705041
H	0.130519	-5.119782	-0.696327
H	2.974638	-1.295357	0.869528
H	-3.624233	-2.677300	0.513142
H	-3.571356	-1.889064	2.087783
H	-2.090860	0.562540	1.620336
H	-4.977376	-1.355904	-0.894890
H	-5.488457	0.817988	-1.955866
H	-4.241109	2.848465	-1.298116
H	-1.593426	4.560040	2.352908
H	-0.424033	1.433982	-0.346987
H	0.737684	4.737279	3.146927
H	1.879348	1.604959	0.465579
H	2.486922	3.246459	2.214368

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	1.720730
Cl2	C13	1.723892
O3	C14	1.431424
O3	C12	1.333197
O4	C12	1.209004
O5	C18	1.369715
O5	C21	1.372378
C6	C7	1.501872
C6	C10	1.508813
C6	C8	1.514692
C6	C9	1.509163
C7	H27	1.084049
C7	C8	1.517908
C7	C11	1.466991
C8	H28	1.084016
C8	C12	1.475903
C9	H29	1.091308
C9	H31	1.091065
C9	H30	1.089085
C10	H34	1.091280
C10	H33	1.091071
C10	H32	1.087025
C11	H35	1.083354
C11	C13	1.326856
C14	C15	1.502584
C14	H37	1.089600
C14	H36	1.091582
C15	C16	1.390803
C15	C17	1.388870
C16	C18	1.387269
C16	H38	1.083194
C17	H39	1.082769
C17	C19	1.387783
C18	C20	1.389194
C19	H40	1.081971
C19	C20	1.385646
C20	H41	1.082516
C21	C22	1.388146
C21	C23	1.390442
C22	H42	1.082723
C22	C24	1.387507
C23	H43	1.083031
C23	C25	1.387136
C24	C26	1.387894
C24	H44	1.082042
C25	C26	1.388098
C25	H45	1.081101
C26	H46	1.081701

Solvation input


CPCM Dielectric	-0.03110721Eh
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	-1958.43572840	Eh
Nuclear Repulsion	2613.23842407	Eh
Electronic Energy	-4571.67415247	Eh
One Electron Energy	-7880.32161918	Eh
Two Electron Energy	3308.64746670	Eh
Potential Energy	-3910.99904325	Eh
Kinetic Energy	1952.56331485	Eh
Virial Ratio	2.00300754
Dispersion correction	-0.025504393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.60483	16.64925	0.04442
y	-17.49464	16.03250	-1.46215
z	10.68344	-9.15963	1.52382
μ [Debye]			5.36907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4357284	Eh
Final Single Point Energy	-1958.46123279
CPCM Dielectric	-0.03110721	Eh
Nuclear Repulsion	2613.23842407	Eh
Dispersion correction	-0.025504393	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License