Permethrin_trans_CONF79_water

Title:	Permethrin_trans_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410883
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_CONF79_water
Cl	3.384133	-0.551797	1.964001
Cl	3.321034	-3.040941	3.419841
O	-1.776725	-1.997216	-1.275776
O	-0.248213	-0.408553	-1.654544
O	-2.749871	3.479661	0.211795
C	1.742293	-2.826265	-1.545075
C	1.738249	-2.119005	-0.221545
C	0.424924	-2.559684	-0.846884
C	2.158081	-4.275556	-1.623248
C	2.155147	-2.031900	-2.759855
C	2.172580	-2.771534	1.017925
C	-0.529798	-1.531364	-1.302546
C	2.865478	-2.193263	1.990893
C	-2.845768	-1.092638	-1.598150
C	-3.071792	-0.109320	-0.485812
C	-2.822285	1.241110	-0.687234
C	-3.503792	-0.554413	0.761098
C	-2.973268	2.135044	0.364843
C	-3.675581	0.350864	1.796118
C	-3.399982	1.698676	1.609221
C	-1.675680	3.921132	-0.519413
C	-1.842321	5.115419	-1.206921
C	-0.455276	3.255160	-0.541893
C	-0.779348	5.646474	-1.923008
C	0.594784	3.793222	-1.272868
C	0.440836	4.985936	-1.966921
H	1.930959	-1.054063	-0.284050
H	-0.036618	-3.436778	-0.407966
H	1.778276	-4.875578	-0.797437
H	1.785475	-4.721044	-2.546909
H	3.246002	-4.360727	-1.629501
H	3.218848	-2.189348	-2.945882
H	1.613616	-2.366907	-3.646237
H	1.999641	-0.961624	-2.649760
H	1.901671	-3.810173	1.165579
H	-2.651741	-0.588238	-2.545704
H	-3.712328	-1.738126	-1.731202
H	-2.498525	1.585658	-1.661709
H	-3.709166	-1.605324	0.923102
H	-4.016185	0.007829	2.763991
H	-3.518018	2.404304	2.421570
H	-2.795987	5.627018	-1.176653
H	-0.312542	2.329242	0.000419
H	-0.912959	6.578784	-2.455825
H	1.542906	3.271870	-1.292522
H	1.264952	5.397906	-2.533676

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	1.721667
Cl2	C13	1.722783
O3	C12	1.331376
O3	C14	1.437024
O4	C12	1.209916
O5	C21	1.372388
O5	C18	1.371614
C6	C8	1.514595
C6	C9	1.509780
C6	C10	1.509024
C6	C7	1.500655
C7	H27	1.084041
C7	C8	1.519891
C7	C11	1.466534
C8	H28	1.083958
C8	C12	1.475318
C9	H30	1.091075
C9	H31	1.091268
C9	H29	1.089147
C10	H34	1.087103
C10	H32	1.091263
C10	H33	1.091402
C11	C13	1.327091
C11	H35	1.083496
C14	H36	1.090837
C14	H37	1.088707
C14	C15	1.501765
C15	C16	1.387979
C15	C17	1.392665
C16	H38	1.083114
C16	C18	1.388805
C17	C19	1.385750
C17	H39	1.082976
C18	C20	1.385994
C19	H40	1.081879
C19	C20	1.388338
C20	H41	1.082476
C21	C22	1.388077
C21	C23	1.390471
C22	H42	1.082649
C22	C24	1.387340
C23	H43	1.082497
C23	C25	1.387970
C24	H44	1.082103
C24	C26	1.388196
C25	H45	1.082187
C25	C26	1.388516
C26	H46	1.081711

Solvation input


CPCM Dielectric	-0.03021323Eh
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	-1958.43574522	Eh
Nuclear Repulsion	2522.06056652	Eh
Electronic Energy	-4480.49631175	Eh
One Electron Energy	-7698.54333787	Eh
Two Electron Energy	3218.04702612	Eh
Potential Energy	-3910.99451662	Eh
Kinetic Energy	1952.55877140	Eh
Virial Ratio	2.00300988
Dispersion correction	-0.022569623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.62460	12.15000	-0.47461
y	0.35110	-2.09407	-1.74296
z	-26.77104	25.87448	-0.89657
μ [Debye]			5.12600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43574522	Eh
Final Single Point Energy	-1958.45831484
CPCM Dielectric	-0.03021323	Eh
Nuclear Repulsion	2522.06056652	Eh
Dispersion correction	-0.022569623	Eh

Report data

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