Allethrin_RR_CONF182_water

Title:	Allethrin_RR_CONF182_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453577
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RR_CONF182_water
O	-0.194684	0.620505	-0.372478
O	1.086780	0.410261	-2.189294
O	-3.378962	-2.634550	-1.140798
C	3.262675	1.795061	-0.382423
C	3.461006	0.320828	-0.363909
C	2.083247	0.886716	-0.062027
C	3.762859	2.611006	0.785471
C	3.335372	2.533622	-1.695608
C	4.222847	-0.369171	0.709020
C	0.983899	0.626318	-1.001500
C	3.880624	-1.538808	1.255564
C	-1.357736	0.306770	-1.146564
C	4.709916	-2.170212	2.331430
C	2.651532	-2.303106	0.866652
C	-1.480240	-1.169179	-1.500180
C	-2.551078	0.612723	-0.282938
C	-3.376971	-0.447495	-0.173850
C	-2.829797	-1.566535	-0.956221
C	-2.716925	1.972264	0.282843
C	-4.646478	-0.581545	0.526165
C	-4.976967	0.034316	1.664116
C	-6.283597	-0.131036	2.357856
H	3.534463	-0.132525	-1.350099
H	1.787452	0.879773	0.980670
H	3.206473	3.546347	0.865094
H	3.663917	2.085875	1.735424
H	4.816466	2.864292	0.652468
H	3.080341	1.914233	-2.552150
H	2.674439	3.402351	-1.695473
H	4.352984	2.897622	-1.849845
H	5.132865	0.116897	1.050356
H	-1.382212	0.940388	-2.038083
H	5.087087	-3.145527	2.013706
H	5.563089	-1.552485	2.611096
H	4.112760	-2.349166	3.229263
H	2.887136	-3.359480	0.718286
H	1.905219	-2.264057	1.665419
H	2.182922	-1.935734	-0.045023
H	-0.708816	-1.773039	-1.014606
H	-1.419984	-1.362548	-2.571179
H	-2.211410	2.059857	1.247534
H	-3.766695	2.214855	0.446329
H	-2.281200	2.723836	-0.376117
H	-5.358824	-1.272967	0.083935
H	-4.259218	0.687903	2.149575
H	-6.941995	-0.821514	1.831450
H	-6.140106	-0.501113	3.375283
H	-6.798561	0.827804	2.451022

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.431897
O1	C10	1.335949
O2	C10	1.211660
O3	C18	1.215034
C4	C5	1.487629
C4	C8	1.508381
C4	C6	1.522759
C4	C7	1.509943
C5	C6	1.519731
C5	H23	1.087886
C5	C9	1.485825
C6	H24	1.083863
C6	C10	1.469348
C7	H26	1.089937
C7	H27	1.091756
C7	H25	1.091223
C8	H30	1.091705
C8	H29	1.091569
C8	H28	1.087358
C9	H31	1.086695
C9	C11	1.335619
C11	C13	1.497960
C11	C14	1.498690
C12	C16	1.504501
C12	H32	1.094019
C12	C15	1.522655
C13	H34	1.089818
C13	H33	1.092907
C13	H35	1.093034
C14	H36	1.092450
C14	H38	1.088903
C14	H37	1.093863
C15	H40	1.089982
C15	H39	1.093400
C15	C18	1.508339
C16	C19	1.481879
C16	C17	1.348355
C17	C18	1.470971
C17	C20	1.455898
C19	H42	1.089768
C19	H41	1.092633
C19	H43	1.090388
C20	H44	1.086770
C20	C21	1.335455
C21	C22	1.488589
C21	H45	1.085362
C22	H47	1.092110
C22	H46	1.089656
C22	H48	1.092356

Solvation input


CPCM Dielectric	-0.03488861Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42455129	Eh
Nuclear Repulsion	1791.90866562	Eh
Electronic Energy	-2757.33321691	Eh
One Electron Energy	-4870.17330332	Eh
Two Electron Energy	2112.84008641	Eh
Potential Energy	-1926.42784024	Eh
Kinetic Energy	961.00328895	Eh
Virial Ratio	2.00460067
Dispersion correction	-0.022217970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.00324	-11.40635	0.59689
y	6.40211	-4.25566	2.14645
z	13.27643	-11.45454	1.82189
μ [Debye]			7.31526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42455129	Eh
Final Single Point Energy	-965.44676926
CPCM Dielectric	-0.03488861	Eh
Nuclear Repulsion	1791.90866562	Eh
Dispersion correction	-0.022217970	Eh

Report data

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