Phenothrin_RR_CONF168_octanol

Title:	Phenothrin_RR_CONF168_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410643
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_RR_CONF168_octanol
O	0.147004	-2.115599	-1.612520
O	-0.564913	-0.125311	-0.886655
O	3.877855	1.816961	0.513238
C	-2.202961	-2.104362	0.992382
C	-3.098056	-1.368280	0.037604
C	-1.878114	-2.087270	-0.492163
C	-2.643028	-3.431882	1.559379
C	-1.367199	-1.300261	1.958114
C	-4.437875	-1.859604	-0.341612
C	-0.727636	-1.316881	-1.000331
C	-5.563283	-1.139369	-0.387761
C	-6.854208	-1.760624	-0.830473
C	-5.658079	0.315977	-0.040376
C	1.375045	-1.532451	-2.062588
C	2.250622	-1.143257	-0.904838
C	2.665461	0.171990	-0.756392
C	2.629099	-2.096706	0.037828
C	3.435227	0.533954	0.341805
C	3.411706	-1.727335	1.119827
C	3.811544	-0.408026	1.285469
C	3.013838	2.865955	0.367162
C	3.564602	4.068755	-0.056521
C	1.659129	2.777010	0.668249
C	2.754928	5.187838	-0.179808
C	0.860233	3.903502	0.528282
C	1.398080	5.110749	0.104355
H	-2.989137	-0.289810	0.077389
H	-2.049094	-3.029335	-1.002904
H	-3.304884	-3.281452	2.415072
H	-1.779905	-4.003114	1.907337
H	-3.172568	-4.050670	0.835908
H	-1.134072	-0.300046	1.597453
H	-0.424339	-1.806808	2.177348
H	-1.904127	-1.186080	2.902032
H	-4.499544	-2.906015	-0.626807
H	-7.276783	-1.221873	-1.683264
H	-7.605300	-1.716844	-0.037011
H	-6.733062	-2.804360	-1.121183
H	-6.527970	0.502368	0.593720
H	-5.799494	0.921540	-0.939964
H	-4.784636	0.701127	0.482357
H	1.181361	-0.681211	-2.718114
H	1.843201	-2.313813	-2.660884
H	2.372418	0.914514	-1.489267
H	2.314555	-3.127478	-0.071555
H	3.706524	-2.468421	1.851346
H	4.410743	-0.112775	2.137581
H	4.621820	4.125298	-0.284409
H	1.219993	1.847320	1.007777
H	3.189641	6.122327	-0.510766
H	-0.194920	3.830960	0.758910
H	0.766738	5.983194	-0.000145

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	C14	1.432029
O1	C10	1.333312
O2	C10	1.207990
O3	C18	1.367997
O3	C21	1.366840
C4	C5	1.501537
C4	C7	1.509124
C4	C6	1.519767
C4	C8	1.509210
C5	H27	1.084686
C5	C9	1.476590
C5	C6	1.511905
C6	H28	1.085162
C6	C10	1.474901
C7	H29	1.092196
C7	H31	1.089367
C7	H30	1.091953
C8	H34	1.091930
C8	H32	1.088510
C8	H33	1.092538
C9	H35	1.086331
C9	C11	1.336941
C11	C13	1.499231
C11	C12	1.499480
C12	H37	1.093452
C12	H38	1.090217
C12	H36	1.093652
C13	H40	1.093601
C13	H41	1.088344
C13	H39	1.092488
C14	H43	1.089796
C14	H42	1.091713
C14	C15	1.502828
C15	C16	1.387084
C15	C17	1.393172
C16	C18	1.389098
C16	H44	1.083661
C17	H45	1.083233
C17	C19	1.385507
C18	C20	1.385439
C19	H46	1.082241
C19	C20	1.388483
C20	H47	1.082731
C21	C23	1.390612
C21	C22	1.389092
C22	H48	1.082977
C22	C24	1.386765
C23	C25	1.388096
C23	H49	1.082794
C24	C26	1.388426
C24	H50	1.082487
C25	H51	1.082497
C25	C26	1.387962
C26	H52	1.081977

Solvation input


CPCM Dielectric	-0.02507866Eh
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	-1117.87003685	Eh
Nuclear Repulsion	2243.46798901	Eh
Electronic Energy	-3361.33802586	Eh
One Electron Energy	-5976.88802726	Eh
Two Electron Energy	2615.55000140	Eh
Potential Energy	-2230.67978113	Eh
Kinetic Energy	1112.80974428	Eh
Virial Ratio	2.00454731
Dispersion correction	-0.024636289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.45598	31.78278	-0.67320
y	-9.90702	8.90923	-0.99779
z	5.41340	-5.42706	-0.01366
μ [Debye]			3.05965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87003685	Eh
Final Single Point Energy	-1117.89467313
CPCM Dielectric	-0.02507866	Eh
Nuclear Repulsion	2243.46798901	Eh
Dispersion correction	-0.024636289	Eh

Report data

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