Permethrin_trans_CONF85_water

Title:	Permethrin_trans_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410878
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_CONF85_water
Cl	2.613821	-5.117320	0.884614
Cl	4.367780	-5.367365	-1.391814
O	-1.305417	-0.898434	-2.103023
O	-1.239860	-1.964252	-0.138307
O	-1.010787	3.256014	0.585115
C	1.775583	-0.945364	-0.493242
C	1.665842	-2.447187	-0.493951
C	0.772443	-1.631879	-1.398695
C	2.938713	-0.271438	-1.178629
C	1.322455	-0.214975	0.747367
C	2.697904	-3.294316	-1.103088
C	-0.675260	-1.545257	-1.121293
C	3.158819	-4.431016	-0.597202
C	-2.676531	-0.554448	-1.890522
C	-2.837172	0.446771	-0.779757
C	-1.900034	1.458963	-0.609481
C	-3.930314	0.375255	0.075082
C	-2.037789	2.364936	0.431670
C	-4.072272	1.305172	1.095657
C	-3.125199	2.299058	1.294595
C	-1.218983	4.513599	1.089856
C	-0.236995	5.015490	1.932683
C	-2.311529	5.292889	0.729731
C	-0.347423	6.311468	2.415050
C	-2.414988	6.582989	1.231096
C	-1.438043	7.098854	2.072459
H	1.176022	-2.859892	0.380644
H	1.029561	-1.611666	-2.452091
H	3.818245	-0.275810	-0.532516
H	3.211180	-0.742073	-2.122230
H	2.691478	0.769264	-1.394017
H	2.163489	-0.112783	1.435306
H	0.975011	0.790729	0.502462
H	0.525696	-0.725658	1.284412
H	3.120456	-2.976836	-2.048832
H	-3.001817	-0.132696	-2.841335
H	-3.277005	-1.446387	-1.701816
H	-1.042127	1.542466	-1.266173
H	-4.662535	-0.413131	-0.046224
H	-4.920001	1.242623	1.765083
H	-3.235179	2.994640	2.116242
H	0.611193	4.397713	2.199225
H	-3.073591	4.909402	0.063208
H	0.423258	6.702374	3.066343
H	-3.265969	7.190422	0.952208
H	-1.524192	8.107218	2.454339

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	1.721573
Cl2	C13	1.723295
O3	C12	1.333893
O3	C14	1.429488
O4	C12	1.208549
O5	C21	1.370996
O5	C18	1.368320
C6	C7	1.505827
C6	C8	1.515730
C6	C10	1.509273
C6	C9	1.508908
C7	C11	1.467592
C7	H27	1.084050
C7	C8	1.510447
C8	C12	1.476584
C8	H28	1.084510
C9	H31	1.091136
C9	H29	1.091356
C9	H30	1.089091
C10	H34	1.088136
C10	H32	1.091348
C10	H33	1.091850
C11	C13	1.326820
C11	H35	1.083409
C14	C15	1.504009
C14	H36	1.089831
C14	H37	1.091666
C15	C16	1.389876
C15	C17	1.389541
C16	H38	1.083615
C16	C18	1.386996
C17	C19	1.387974
C17	H39	1.082781
C18	C20	1.389763
C19	H40	1.081983
C19	C20	1.387203
C20	H41	1.082143
C21	C23	1.389475
C21	C22	1.388003
C22	C24	1.387239
C22	H42	1.082643
C23	H43	1.082614
C23	C25	1.387958
C24	H44	1.082099
C24	C26	1.388091
C25	C26	1.388679
C25	H45	1.082092
C26	H46	1.081689

Solvation input


CPCM Dielectric	-0.03172902Eh
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	-1958.43585603	Eh
Nuclear Repulsion	2461.79569537	Eh
Electronic Energy	-4420.23155140	Eh
One Electron Energy	-7577.66470041	Eh
Two Electron Energy	3157.43314901	Eh
Potential Energy	-3910.98939242	Eh
Kinetic Energy	1952.55353639	Eh
Virial Ratio	2.00301263
Dispersion correction	-0.023150006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.31184	16.80771	-0.50413
y	39.93495	-38.04049	1.89446
z	2.40863	-3.30062	-0.89199
μ [Debye]			5.47449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43585603	Eh
Final Single Point Energy	-1958.45900603
CPCM Dielectric	-0.03172902	Eh
Nuclear Repulsion	2461.79569537	Eh
Dispersion correction	-0.023150006	Eh

Report data

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