Phenothrin_RR_CONF200_octanol

Title:	Phenothrin_RR_CONF200_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417442
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_CONF200_octanol
O	-0.016679	-1.404988	1.439330
O	-0.303710	-2.397293	-0.541588
O	3.621266	1.880261	-0.007751
C	-2.331675	-0.046025	-1.004364
C	-3.096732	-1.246532	-0.567339
C	-1.900110	-0.793540	0.249955
C	-2.906382	1.327537	-0.752929
C	-1.512159	-0.124696	-2.269199
C	-4.466309	-1.153799	0.003125
C	-0.681949	-1.617434	0.299580
C	-4.953893	-1.939085	0.966918
C	-6.358219	-1.784550	1.465731
C	-4.159822	-3.021031	1.631264
C	1.217736	-2.087859	1.628879
C	2.357080	-1.440169	0.891211
C	2.404841	-0.059268	0.733433
C	3.411796	-2.222888	0.434192
C	3.505066	0.523826	0.118905
C	4.511641	-1.625746	-0.163573
C	4.564762	-0.250712	-0.331011
C	2.530063	2.620173	-0.378627
C	1.750766	2.266078	-1.473470
C	2.260595	3.776294	0.339270
C	0.697089	3.087250	-1.847921
C	1.205386	4.590286	-0.049019
C	0.417938	4.249026	-1.139547
H	-2.902586	-2.137858	-1.160198
H	-2.130004	-0.285202	1.179384
H	-2.108401	2.072030	-0.710387
H	-3.459726	1.386732	0.184568
H	-3.583803	1.618426	-1.558650
H	-1.234101	-1.140936	-2.538365
H	-0.597471	0.464828	-2.187592
H	-2.090330	0.283329	-3.100838
H	-5.119923	-0.398903	-0.426011
H	-6.886939	-0.971883	0.967382
H	-6.372185	-1.586447	2.540889
H	-6.932160	-2.702639	1.315119
H	-4.686909	-3.976667	1.570919
H	-4.032042	-2.808918	2.696446
H	-3.170890	-3.160259	1.197939
H	1.131127	-3.142306	1.359815
H	1.397315	-2.040073	2.704067
H	1.597597	0.564002	1.099645
H	3.374183	-3.299516	0.546728
H	5.332696	-2.237124	-0.515027
H	5.418118	0.218982	-0.803573
H	1.967596	1.367359	-2.038181
H	2.875754	4.039090	1.190841
H	0.093341	2.817015	-2.704817
H	0.998377	5.493825	0.509918
H	-0.404484	4.885010	-1.439713

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	1.423384
O1	C10	1.336693
O2	C10	1.207811
O3	C18	1.367282
O3	C21	1.369578
C4	C7	1.510027
C4	C8	1.509173
C4	C6	1.522611
C4	C5	1.489134
C5	H27	1.087951
C5	C9	1.486529
C5	C6	1.518247
C6	H28	1.084019
C6	C10	1.471455
C7	H30	1.090227
C7	H29	1.092178
C7	H31	1.092109
C8	H33	1.091262
C8	H34	1.091966
C8	H32	1.087433
C9	C11	1.335406
C9	H35	1.086847
C11	C12	1.498275
C11	C13	1.497502
C12	H36	1.090103
C12	H37	1.093346
C12	H38	1.093151
C13	H41	1.088642
C13	H39	1.093024
C13	H40	1.093587
C14	C15	1.503915
C14	H43	1.091128
C14	H42	1.091675
C15	C16	1.390706
C15	C17	1.390662
C16	C18	1.388574
C16	H44	1.083614
C17	C19	1.386925
C17	H45	1.083147
C18	C20	1.387548
C19	C20	1.386209
C19	H46	1.082328
C20	H47	1.082656
C21	C22	1.389737
C21	C23	1.387301
C22	H48	1.083333
C22	C24	1.387362
C23	C25	1.388098
C23	H49	1.082892
C24	C26	1.389044
C24	H50	1.082501
C25	H51	1.082426
C25	C26	1.387726
C26	H52	1.082106

Solvation input


CPCM Dielectric	-0.02465464Eh
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	-1117.86866983	Eh
Nuclear Repulsion	2293.36885834	Eh
Electronic Energy	-3411.23752817	Eh
One Electron Energy	-6076.32430942	Eh
Two Electron Energy	2665.08678125	Eh
Potential Energy	-2230.67599265	Eh
Kinetic Energy	1112.80732281	Eh
Virial Ratio	2.00454827
Dispersion correction	-0.026670718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.71109	28.83817	-0.87292
y	-4.47958	4.80368	0.32410
z	-0.06640	0.77401	0.70761
μ [Debye]			2.97265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86866983	Eh
Final Single Point Energy	-1117.89534055
CPCM Dielectric	-0.02465464	Eh
Nuclear Repulsion	2293.36885834	Eh
Dispersion correction	-0.026670718	Eh

Report data

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