Allethrin_CONF282_water

Title:	Allethrin_CONF282_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453436
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_CONF282_water
O	0.056812	-0.354802	0.823638
O	-0.209173	-2.559625	1.102614
O	3.887006	2.206184	0.863593
C	-2.917088	-0.225777	1.676611
C	-2.736152	0.027912	0.210108
C	-2.131817	-1.218041	0.835194
C	-2.216972	0.683476	2.657651
C	-4.246902	-0.720548	2.193243
C	-3.821106	-0.140057	-0.777627
C	-0.680839	-1.454941	0.939250
C	-4.112669	0.684637	-1.789370
C	1.484497	-0.434438	0.890928
C	-5.225818	0.364583	-2.741600
C	-3.392204	1.963344	-2.089208
C	2.048243	0.795891	1.585415
C	2.073033	-0.404138	-0.497725
C	2.982609	0.574408	-0.630119
C	3.090623	1.318025	0.627775
C	1.683094	-1.413532	-1.509832
C	3.844000	0.873623	-1.807694
C	5.127987	0.095721	-1.842735
C	5.500091	-0.852528	-0.991636
H	-2.021367	0.811720	-0.012163
H	-2.664759	-2.142454	0.640462
H	-1.333713	1.168463	2.247929
H	-2.901650	1.473856	2.970846
H	-1.919288	0.136977	3.554673
H	-4.719936	-1.443019	1.529776
H	-4.120409	-1.200772	3.165139
H	-4.937585	0.114615	2.324608
H	-4.423422	-1.037768	-0.672717
H	1.784189	-1.351682	1.401941
H	-5.709983	-0.583257	-2.507861
H	-5.989028	1.146872	-2.731686
H	-4.855712	0.309731	-3.768749
H	-4.098893	2.793671	-2.147543
H	-2.637478	2.227474	-1.353218
H	-2.902872	1.909917	-3.063993
H	2.482284	0.577215	2.560966
H	1.282102	1.561146	1.732211
H	0.614134	-1.359862	-1.727965
H	1.878210	-2.420394	-1.134976
H	2.222676	-1.287526	-2.446025
H	3.298356	0.685888	-2.736757
H	4.083368	1.940630	-1.828982
H	5.791427	0.356059	-2.661582
H	6.446566	-1.363492	-1.111761
H	4.884661	-1.165476	-0.156574

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	C10	1.329587
O1	C12	1.431487
O2	C10	1.212222
O3	C18	1.216003
C4	C8	1.510004
C4	C5	1.499242
C4	C6	1.519612
C4	C7	1.509749
C5	C6	1.519326
C5	C9	1.476807
C5	H23	1.083825
C6	C10	1.473868
C6	H24	1.084660
C7	H25	1.087764
C7	H26	1.091593
C7	H27	1.091753
C8	H28	1.088997
C8	H29	1.091420
C8	H30	1.091695
C9	H31	1.086129
C9	C11	1.337443
C11	C13	1.499426
C11	C14	1.498020
C12	H32	1.091919
C12	C16	1.508526
C12	C15	1.521128
C13	H35	1.093171
C13	H34	1.092961
C13	H33	1.089702
C14	H36	1.091904
C14	H38	1.092019
C14	H37	1.086765
C15	H39	1.089913
C15	H40	1.092765
C15	C18	1.508726
C16	C19	1.481651
C16	C17	1.342538
C17	C18	1.465241
C17	C20	1.489365
C19	H42	1.091952
C19	H41	1.092309
C19	H43	1.087880
C20	H45	1.093734
C20	H44	1.093677
C20	C21	1.501660
C21	H46	1.085559
C21	C22	1.327406
C22	H48	1.083522
C22	H47	1.082280

Solvation input


CPCM Dielectric	-0.03852052Eh
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	-965.41678499	Eh
Nuclear Repulsion	1816.21261288	Eh
Electronic Energy	-2781.62939787	Eh
One Electron Energy	-4918.18089739	Eh
Two Electron Energy	2136.55149951	Eh
Potential Energy	-1926.41528643	Eh
Kinetic Energy	960.99850144	Eh
Virial Ratio	2.00459760
Dispersion correction	-0.023277968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.76849	16.94090	-1.82759
y	1.99502	-2.09789	-0.10287
z	-7.39149	6.42266	-0.96883
μ [Debye]			5.26422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41678499	Eh
Final Single Point Energy	-965.44006296
CPCM Dielectric	-0.03852052	Eh
Nuclear Repulsion	1816.21261288	Eh
Dispersion correction	-0.023277968	Eh

Report data

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