Permethrin_trans_CONF86_water

Title:	Permethrin_trans_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417694
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_CONF86_water
Cl	-0.036428	-0.899952	2.044951
Cl	1.349443	-2.530182	3.991158
O	-1.349828	-1.940179	-1.618956
O	0.303165	-0.478672	-1.990627
O	-1.717989	3.467378	0.043194
C	2.191313	-2.868166	-1.189127
C	1.899322	-2.017885	-0.005264
C	0.747642	-2.535950	-0.851626
C	2.569707	-4.313363	-0.974437
C	2.879124	-2.241681	-2.375926
C	2.018460	-2.485925	1.390994
C	-0.079435	-1.540431	-1.553089
C	1.222218	-2.033109	2.349532
C	-2.344821	-0.968517	-1.984885
C	-2.534711	0.004480	-0.856765
C	-2.084968	1.311737	-0.978722
C	-3.089406	-0.426583	0.345326
C	-2.151392	2.168476	0.111891
C	-3.180467	0.447204	1.417260
C	-2.697500	1.744230	1.313610
C	-0.596019	3.774956	-0.686508
C	0.530931	2.959991	-0.697618
C	-0.609454	4.976389	-1.381000
C	1.641568	3.354035	-1.430585
C	0.514510	5.363187	-2.097627
C	1.640493	4.552127	-2.133490
H	2.100233	-0.957769	-0.139731
H	0.186169	-3.357800	-0.422695
H	2.352947	-4.899847	-1.868811
H	3.638493	-4.402491	-0.771281
H	2.031422	-4.769515	-0.142956
H	2.559159	-2.714416	-3.305754
H	2.702567	-1.172416	-2.459591
H	3.956591	-2.388279	-2.287992
H	2.784116	-3.206975	1.652696
H	-2.080631	-0.466988	-2.916290
H	-3.245265	-1.554534	-2.158632
H	-1.665233	1.647435	-1.918660
H	-3.445716	-1.444255	0.445331
H	-3.613966	0.115087	2.351107
H	-2.746633	2.422344	2.156093
H	0.551406	2.028435	-0.145154
H	-1.492160	5.603166	-1.358480
H	2.516509	2.717319	-1.444808
H	0.501535	6.300935	-2.637602
H	2.511164	4.851997	-2.701184

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	1.720757
Cl2	C13	1.719943
O3	C12	1.333430
O3	C14	1.438069
O4	C12	1.210436
O5	C21	1.373276
O5	C18	1.371023
C6	C10	1.507998
C6	C8	1.519362
C6	C9	1.509261
C6	C7	1.486529
C7	H27	1.087333
C7	C8	1.520226
C7	C11	1.477427
C8	C12	1.472129
C8	H28	1.083822
C9	H29	1.091262
C9	H31	1.090498
C9	H30	1.091568
C10	H33	1.086968
C10	H32	1.091071
C10	H34	1.090944
C11	H35	1.083804
C11	C13	1.325835
C14	H36	1.090341
C14	H37	1.088303
C14	C15	1.501811
C15	C17	1.392309
C15	C16	1.387827
C16	H38	1.082753
C16	C18	1.388471
C17	H39	1.082873
C17	C19	1.385943
C18	C20	1.386487
C19	H40	1.081801
C19	C20	1.387904
C20	H41	1.082603
C21	C23	1.387783
C21	C22	1.390794
C22	H42	1.083251
C22	C24	1.387813
C23	C25	1.387970
C23	H43	1.082833
C24	C26	1.389065
C24	H44	1.082188
C25	C26	1.388143
C25	H45	1.082180
C26	H46	1.081789

Solvation input


CPCM Dielectric	-0.02895233Eh
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	-1958.43252087	Eh
Nuclear Repulsion	2654.54830876	Eh
Electronic Energy	-4612.98082963	Eh
One Electron Energy	-7963.91128486	Eh
Two Electron Energy	3350.93045523	Eh
Potential Energy	-3911.00849540	Eh
Kinetic Energy	1952.57597453	Eh
Virial Ratio	2.00299939
Dispersion correction	-0.026559877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.90849	-7.43102	0.47747
y	-0.69131	-0.85831	-1.54961
z	-26.54906	26.01626	-0.53280
μ [Debye]			4.33833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43252087	Eh
Final Single Point Energy	-1958.45908075
CPCM Dielectric	-0.02895233	Eh
Nuclear Repulsion	2654.54830876	Eh
Dispersion correction	-0.026559877	Eh

Report data

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