Phenothrin_RR_CONF540_octanol

Title:	Phenothrin_RR_CONF540_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417346
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_CONF540_octanol
O	0.280968	-1.531199	-1.241874
O	-0.172836	-2.845458	0.507480
O	3.579025	2.365342	0.432647
C	-3.087136	-2.578686	-0.660823
C	-2.937720	-1.742559	0.573851
C	-1.927374	-1.600798	-0.540806
C	-4.151323	-2.209290	-1.664910
C	-2.857934	-4.065952	-0.557650
C	-3.849750	-0.614995	0.882523
C	-0.542008	-2.070709	-0.343118
C	-4.793828	-0.623423	1.828762
C	-5.656447	0.577537	2.075273
C	-5.086128	-1.800315	2.708860
C	1.673629	-1.871666	-1.174807
C	2.389599	-1.068175	-0.125970
C	2.622374	0.285897	-0.355897
C	2.818952	-1.652081	1.059578
C	3.270976	1.047821	0.605865
C	3.477619	-0.882428	2.009252
C	3.699326	0.467162	1.794391
C	2.841509	3.153240	-0.410158
C	3.534908	3.936998	-1.320370
C	1.456293	3.222376	-0.321018
C	2.832520	4.798551	-2.152090
C	0.766238	4.077301	-1.167659
C	1.448170	4.866957	-2.085080
H	-2.570370	-2.293701	1.434431
H	-2.016947	-0.716517	-1.163063
H	-4.273439	-1.131536	-1.773010
H	-5.117691	-2.622188	-1.366514
H	-3.909908	-2.614641	-2.649739
H	-2.166836	-4.340483	0.236592
H	-2.472724	-4.473271	-1.495489
H	-3.806182	-4.566590	-0.348993
H	-3.733883	0.284131	0.283437
H	-6.714220	0.336236	1.937879
H	-5.411483	1.406601	1.410696
H	-5.553325	0.930720	3.105211
H	-4.976661	-1.535282	3.764227
H	-4.448979	-2.661384	2.513013
H	-6.122988	-2.123518	2.580964
H	2.058464	-1.636299	-2.166515
H	1.802635	-2.942289	-1.011027
H	2.306673	0.729672	-1.292939
H	2.645630	-2.704839	1.240930
H	3.815089	-1.335305	2.932603
H	4.209256	1.069636	2.535943
H	4.614929	3.875786	-1.372293
H	0.918428	2.618560	0.399770
H	3.373853	5.412713	-2.860431
H	-0.313063	4.129480	-1.102596
H	0.903246	5.533762	-2.740453

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	1.435242
O1	C10	1.332713
O2	C10	1.208322
O3	C18	1.364097
O3	C21	1.369319
C4	C5	1.498617
C4	C8	1.508356
C4	C7	1.509019
C4	C6	1.521748
C5	C9	1.482726
C5	C6	1.511078
C5	H27	1.085956
C6	H28	1.084979
C6	C10	1.476190
C7	H31	1.092007
C7	H30	1.092425
C7	H29	1.090024
C8	H34	1.092406
C8	H33	1.092629
C8	H32	1.088028
C9	H35	1.086626
C9	C11	1.336683
C11	C12	1.499061
C11	C13	1.498361
C12	H37	1.090421
C12	H38	1.093684
C12	H36	1.093612
C13	H41	1.093570
C13	H40	1.088924
C13	H39	1.093629
C14	C15	1.502754
C14	H42	1.089486
C14	H43	1.090734
C15	C17	1.389537
C15	C16	1.393040
C16	C18	1.387876
C16	H44	1.083813
C17	C19	1.388556
C17	H45	1.082233
C18	C20	1.390411
C19	C20	1.384454
C19	H46	1.082387
C20	H47	1.083006
C21	C23	1.389802
C21	C22	1.386926
C22	H48	1.083000
C22	C24	1.388301
C23	C25	1.387038
C23	H49	1.083249
C24	H50	1.082582
C24	C26	1.387658
C25	C26	1.389334
C25	H51	1.082519
C26	H52	1.082167

Solvation input


CPCM Dielectric	-0.02452463Eh
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	-1117.86976258	Eh
Nuclear Repulsion	2204.31308161	Eh
Electronic Energy	-3322.18284419	Eh
One Electron Energy	-5898.30095691	Eh
Two Electron Energy	2576.11811272	Eh
Potential Energy	-2230.65855464	Eh
Kinetic Energy	1112.78879205	Eh
Virial Ratio	2.00456598
Dispersion correction	-0.023227337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.41326	33.52084	-0.89242
y	-10.71355	11.08416	0.37061
z	2.41307	-3.26784	-0.85476
μ [Debye]			3.27920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86976258	Eh
Final Single Point Energy	-1117.89298992
CPCM Dielectric	-0.02452463	Eh
Nuclear Repulsion	2204.31308161	Eh
Dispersion correction	-0.023227337	Eh

Report data

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