Phenothrin_RS_CONF205_octanol

Title:	Phenothrin_RS_CONF205_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406048
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF205_octanol
O	-1.609197	1.715665	-0.632053
O	-1.079549	0.614820	1.240507
O	3.177827	0.536601	-1.829273
C	-1.984787	-1.876425	-0.457392
C	-3.134478	-1.490513	0.405319
C	-2.443552	-0.425070	-0.442162
C	-2.292171	-2.623442	-1.733609
C	-0.659098	-2.267436	0.146019
C	-3.072220	-1.514941	1.888568
C	-1.646635	0.645724	0.175560
C	-3.822941	-0.764488	2.697827
C	-3.736733	-0.896972	4.187314
C	-4.780571	0.275120	2.203870
C	-0.873948	2.855888	-0.215191
C	0.585666	2.796926	-0.582447
C	1.201046	1.640619	-1.038453
C	1.336136	3.965612	-0.456758
C	2.558327	1.656244	-1.341614
C	2.681743	3.971750	-0.780191
C	3.308561	2.812467	-1.218989
C	3.057769	-0.649102	-1.159297
C	3.061138	-1.806738	-1.926957
C	2.995257	-0.721214	0.227681
C	3.012534	-3.043405	-1.300371
C	2.939078	-1.965952	0.839181
C	2.947545	-3.130599	0.083702
H	-4.110423	-1.742687	-0.002636
H	-2.985076	-0.109507	-1.326347
H	-3.245627	-2.317959	-2.166484
H	-2.343642	-3.698002	-1.544889
H	-1.516542	-2.455929	-2.483727
H	0.152266	-2.052340	-0.552338
H	-0.644949	-3.342436	0.338459
H	-0.432423	-1.766113	1.083108
H	-2.388487	-2.229986	2.337223
H	-3.016783	-1.656564	4.492548
H	-4.707037	-1.160795	4.616970
H	-3.443095	0.049793	4.648966
H	-5.787844	0.093415	2.587998
H	-4.841712	0.324081	1.117927
H	-4.489710	1.265688	2.564934
H	-0.983605	3.019194	0.859724
H	-1.343785	3.701494	-0.718146
H	0.647197	0.720941	-1.179817
H	0.860518	4.876549	-0.112454
H	3.254152	4.885792	-0.688012
H	4.361909	2.809301	-1.468795
H	3.110010	-1.736479	-3.006586
H	2.999470	0.176729	0.832774
H	3.017485	-3.942842	-1.902617
H	2.892300	-2.020160	1.919323
H	2.903513	-4.096462	0.569421

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	1.341050
O1	C14	1.419321
O2	C10	1.206919
O3	C21	1.367177
O3	C18	1.369376
C4	C8	1.508127
C4	C6	1.522212
C4	C5	1.488283
C4	C7	1.510380
C5	C6	1.526686
C5	C9	1.484756
C5	H27	1.087422
C6	C10	1.470801
C6	H28	1.083795
C7	H31	1.091942
C7	H29	1.090770
C7	H30	1.092220
C8	H32	1.091916
C8	H34	1.086666
C8	H33	1.092181
C9	H35	1.086311
C9	C11	1.334789
C11	C12	1.497850
C11	C13	1.497275
C12	H37	1.093479
C12	H36	1.090172
C12	H38	1.093485
C13	H40	1.088764
C13	H41	1.093706
C13	H39	1.093238
C14	H43	1.090303
C14	H42	1.092765
C14	C15	1.506262
C15	C17	1.394572
C15	C16	1.386968
C16	C18	1.390814
C16	H44	1.082839
C17	C19	1.383945
C17	H45	1.083773
C18	C20	1.383741
C19	H46	1.082415
C19	C20	1.389022
C20	H47	1.082569
C21	C23	1.390257
C21	C22	1.389041
C22	H48	1.083016
C22	C24	1.387198
C23	C25	1.387970
C23	H49	1.082800
C24	H50	1.082456
C24	C26	1.388339
C25	H51	1.082513
C25	C26	1.388245
C26	H52	1.082013

Solvation input


CPCM Dielectric	-0.02618831Eh
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	-1117.86665056	Eh
Nuclear Repulsion	2333.17960082	Eh
Electronic Energy	-3451.04625137	Eh
One Electron Energy	-6156.53431571	Eh
Two Electron Energy	2705.48806434	Eh
Potential Energy	-2230.66174062	Eh
Kinetic Energy	1112.79509006	Eh
Virial Ratio	2.00455750
Dispersion correction	-0.027815128	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.73961	19.82212	-0.91749
y	-11.78187	11.92208	0.14021
z	10.56258	-10.79758	-0.23500
μ [Debye]			2.43360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86665056	Eh
Final Single Point Energy	-1117.89446568
CPCM Dielectric	-0.02618831	Eh
Nuclear Repulsion	2333.17960082	Eh
Dispersion correction	-0.027815128	Eh

Report data

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