Allethrin_RS_CONF25_octanol

Title:	Allethrin_RS_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453747
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_RS_CONF25_octanol
O	-0.104991	1.651166	1.251738
O	0.088855	0.615635	-0.714155
O	-4.082906	1.727954	-1.306945
C	3.136044	1.163108	-0.466987
C	2.950302	-0.080026	0.346014
C	2.043942	1.137434	0.582029
C	2.827761	1.175161	-1.943941
C	4.321198	2.032017	-0.114664
C	2.435895	-1.343055	-0.214618
C	0.605807	1.091258	0.268535
C	2.911512	-2.569957	0.030504
C	-1.532544	1.619983	1.194183
C	4.076628	-2.891978	0.915025
C	2.279377	-3.767106	-0.615390
C	-2.194714	2.397163	0.059749
C	-2.117322	0.232226	1.113222
C	-3.140263	0.174198	0.246009
C	-3.259879	1.455777	-0.457622
C	-1.605124	-0.859132	1.974948
C	-4.046982	-0.980526	-0.019662
C	-3.499455	-2.040017	-0.930629
C	-2.301230	-2.058449	-1.500418
H	3.668352	-0.198182	1.149755
H	2.266315	1.685432	1.490244
H	2.542570	2.177293	-2.269843
H	3.726536	0.896389	-2.497801
H	2.038387	0.493168	-2.244570
H	4.536161	2.018396	0.954801
H	5.216588	1.688564	-0.636954
H	4.145913	3.070037	-0.405203
H	1.596702	-1.273709	-0.895742
H	-1.816583	2.048585	2.158213
H	4.877295	-3.357060	0.333207
H	3.791454	-3.620255	1.678665
H	4.502676	-2.029470	1.423767
H	1.433282	-3.496937	-1.247624
H	1.922756	-4.475699	0.137202
H	3.000359	-4.310769	-1.232256
H	-1.507044	2.660955	-0.744503
H	-2.650910	3.326484	0.404499
H	-1.398162	-0.503366	2.985855
H	-2.304160	-1.691946	2.036158
H	-0.664889	-1.254492	1.579950
H	-4.988116	-0.614606	-0.441779
H	-4.328032	-1.456550	0.925553
H	-4.180244	-2.865842	-1.115804
H	-2.007310	-2.880520	-2.140954
H	-1.573837	-1.269039	-1.361507

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	1.336196
O1	C12	1.429053
O2	C10	1.207947
O3	C18	1.213591
C4	C5	1.496948
C4	C6	1.514523
C4	C8	1.511200
C4	C7	1.508833
C5	C6	1.536034
C5	H23	1.084231
C5	C9	1.474505
C6	H24	1.083792
C6	C10	1.472631
C7	H26	1.091912
C7	H25	1.091703
C7	H27	1.085635
C8	H30	1.092073
C8	H28	1.090940
C8	H29	1.092003
C9	C11	1.338501
C9	H31	1.083044
C11	C14	1.499980
C11	C13	1.497855
C12	H32	1.092580
C12	C16	1.508108
C12	C15	1.526243
C13	H35	1.088235
C13	H33	1.093563
C13	H34	1.093095
C14	H36	1.090224
C14	H37	1.093470
C14	H38	1.093576
C15	H39	1.090549
C15	C18	1.512765
C15	H40	1.091148
C16	C17	1.342324
C16	C19	1.481884
C17	C18	1.466918
C17	C20	1.492015
C19	H41	1.091483
C19	H43	1.093789
C19	H42	1.089026
C20	H45	1.094997
C20	C21	1.500722
C20	H44	1.094447
C21	C22	1.326930
C21	H46	1.086163
C22	H48	1.082389
C22	H47	1.082809

Solvation input


CPCM Dielectric	-0.02938938Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42381624	Eh
Nuclear Repulsion	1874.11100716	Eh
Electronic Energy	-2839.53482340	Eh
One Electron Energy	-5035.18740734	Eh
Two Electron Energy	2195.65258395	Eh
Potential Energy	-1926.41046918	Eh
Kinetic Energy	960.98665294	Eh
Virial Ratio	2.00461730
Dispersion correction	-0.024973283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.17832	-18.28959	1.88872
y	-14.16513	13.64969	-0.51544
z	0.55070	1.86538	2.41607
μ [Debye]			7.90428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42381624	Eh
Final Single Point Energy	-965.44878952
CPCM Dielectric	-0.02938938	Eh
Nuclear Repulsion	1874.11100716	Eh
Dispersion correction	-0.024973283	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License