Permethrin_trans_CONF246_water

Title:	Permethrin_trans_CONF246_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417743
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_CONF246_water
Cl	3.291235	-1.018367	-2.809112
Cl	5.149282	-0.841859	-0.609185
O	-1.649399	-2.313941	0.878456
O	-1.305868	-2.334598	-1.331307
O	-2.259945	2.733000	2.050007
C	1.123239	-4.154239	-0.416030
C	1.579237	-2.792853	-0.854190
C	0.467032	-2.920461	0.169305
C	1.972512	-4.960232	0.536883
C	0.401252	-5.009873	-1.426679
C	2.864830	-2.226696	-0.433388
C	-0.897695	-2.498331	-0.204289
C	3.652596	-1.470074	-1.187030
C	-2.998785	-1.858887	0.693356
C	-3.050004	-0.391506	0.378698
C	-2.598674	0.526978	1.322167
C	-3.537399	0.061488	-0.840757
C	-2.651143	1.884166	1.047663
C	-3.586353	1.423740	-1.104425
C	-3.146801	2.344843	-0.166978
C	-1.604429	3.900939	1.748728
C	-1.954341	5.028513	2.477493
C	-0.585525	3.951948	0.805308
C	-1.272246	6.217853	2.262232
C	0.079197	5.150897	0.592447
C	-0.258764	6.287089	1.316442
H	1.244833	-2.507632	-1.844822
H	0.733521	-2.715753	1.199972
H	2.784776	-5.453688	0.000626
H	2.409952	-4.359075	1.332813
H	1.368353	-5.735989	1.009760
H	-0.122445	-4.433050	-2.185584
H	1.121865	-5.647579	-1.941319
H	-0.322171	-5.662046	-0.934441
H	3.204762	-2.430338	0.575050
H	-3.502048	-2.446135	-0.075546
H	-3.485300	-2.065561	1.645453
H	-2.219220	0.190752	2.280173
H	-3.885382	-0.647217	-1.581251
H	-3.973968	1.776352	-2.050908
H	-3.201121	3.404528	-0.380746
H	-2.748286	4.973147	3.211481
H	-0.303496	3.069625	0.244661
H	-1.544086	7.095671	2.833584
H	0.872942	5.191494	-0.141884
H	0.266037	7.217562	1.146749

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	1.722141
Cl2	C13	1.722971
O3	C14	1.436029
O3	C12	1.330938
O4	C12	1.209786
O5	C21	1.372790
O5	C18	1.370492
C6	C7	1.501096
C6	C10	1.508239
C6	C8	1.515069
C6	C9	1.509613
C7	H27	1.083757
C7	C8	1.516847
C7	C11	1.466410
C8	H28	1.084065
C8	C12	1.476566
C9	H29	1.091258
C9	H31	1.091064
C9	H30	1.089150
C10	H34	1.091315
C10	H33	1.091241
C10	H32	1.087621
C11	C13	1.327037
C11	H35	1.083499
C14	C15	1.501612
C14	H37	1.088990
C14	H36	1.090571
C15	C16	1.391921
C15	C17	1.389182
C16	H38	1.083886
C16	C18	1.385664
C17	C19	1.388398
C17	H39	1.082445
C18	C20	1.390415
C19	C20	1.385801
C19	H40	1.081855
C20	H41	1.082395
C21	C22	1.387429
C21	C23	1.389535
C22	C24	1.387847
C22	H42	1.082660
C23	H43	1.082755
C23	C25	1.387315
C24	H44	1.082083
C24	C26	1.387969
C25	C26	1.388999
C25	H45	1.082091
C26	H46	1.081662

Solvation input


CPCM Dielectric	-0.03074314Eh
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	-1958.43641450	Eh
Nuclear Repulsion	2455.56655193	Eh
Electronic Energy	-4414.00296643	Eh
One Electron Energy	-7565.33886505	Eh
Two Electron Energy	3151.33589862	Eh
Potential Energy	-3910.99656291	Eh
Kinetic Energy	1952.56014841	Eh
Virial Ratio	2.00300952
Dispersion correction	-0.021329036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.51099	22.11729	-0.39370
y	-7.78454	7.07949	-0.70505
z	9.12291	-8.15767	0.96524
μ [Debye]			3.19881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4364145	Eh
Final Single Point Energy	-1958.45774354
CPCM Dielectric	-0.03074314	Eh
Nuclear Repulsion	2455.56655193	Eh
Dispersion correction	-0.021329036	Eh

Report data

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