Phenothrin_RS_CONF291_octanol

Title:	Phenothrin_RS_CONF291_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410154
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_CONF291_octanol
O	-1.093196	0.829044	-1.481408
O	-1.672903	1.547436	0.549495
O	4.055192	0.668609	-0.750933
C	-1.774547	-1.505258	1.220744
C	-3.179192	-1.174144	0.821399
C	-2.015005	-0.750392	-0.075302
C	-1.330626	-2.938466	1.047330
C	-1.129768	-0.838771	2.410285
C	-4.024900	-0.211775	1.551584
C	-1.600839	0.651460	-0.257658
C	-5.330666	-0.351972	1.810816
C	-6.069705	0.706227	2.575313
C	-6.183546	-1.511955	1.394871
C	-0.526500	2.107747	-1.781638
C	0.787660	2.308494	-1.081157
C	1.795539	1.361745	-1.242165
C	1.009759	3.427256	-0.289407
C	3.012494	1.536907	-0.599797
C	2.239080	3.601875	0.331727
C	3.242074	2.657452	0.189486
C	3.819169	-0.665690	-0.948927
C	2.958484	-1.385839	-0.128669
C	4.522617	-1.295905	-1.964694
C	2.805149	-2.748035	-0.339181
C	4.367598	-2.661806	-2.157035
C	3.506040	-3.392056	-1.350977
H	-3.719458	-2.007306	0.386237
H	-1.903292	-1.347204	-0.972937
H	-1.792886	-3.409081	0.178497
H	-1.593829	-3.531713	1.925626
H	-0.247152	-2.999267	0.919979
H	-1.477196	0.171475	2.603906
H	-0.045605	-0.796848	2.284956
H	-1.331159	-1.429077	3.306556
H	-3.545204	0.686472	1.919885
H	-5.432591	1.552378	2.832988
H	-6.486218	0.303976	3.502997
H	-6.917202	1.086897	1.998438
H	-5.638862	-2.311642	0.896839
H	-6.977349	-1.181725	0.719079
H	-6.684164	-1.948339	2.263317
H	-1.225575	2.911890	-1.544977
H	-0.388644	2.096676	-2.862937
H	1.628661	0.497510	-1.874678
H	0.224074	4.160226	-0.155491
H	2.413289	4.473396	0.949366
H	4.197769	2.784976	0.682304
H	2.414846	-0.895090	0.669528
H	5.191180	-0.722059	-2.594370
H	2.134944	-3.309692	0.299269
H	4.920290	-3.152663	-2.947751
H	3.383280	-4.455779	-1.506889

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	1.430512
O1	C10	1.336713
O2	C10	1.208082
O3	C21	1.369402
O3	C18	1.365285
C4	C6	1.519006
C4	C7	1.510372
C4	C8	1.508295
C4	C5	1.497378
C5	C6	1.529369
C5	H27	1.084164
C5	C9	1.474634
C6	C10	1.473084
C6	H28	1.083703
C7	H30	1.092072
C7	H29	1.090887
C7	H31	1.092626
C8	H34	1.091935
C8	H32	1.085722
C8	H33	1.092188
C9	H35	1.082867
C9	C11	1.338612
C11	C12	1.500140
C11	C13	1.498658
C12	H36	1.090084
C12	H38	1.093593
C12	H37	1.093566
C13	H41	1.093274
C13	H40	1.093558
C13	H39	1.088217
C14	H43	1.090108
C14	C15	1.502661
C14	H42	1.091495
C15	C17	1.388461
C15	C16	1.392148
C16	C18	1.387191
C16	H44	1.083893
C17	H45	1.082811
C17	C19	1.388355
C18	C20	1.389711
C19	H46	1.082301
C19	C20	1.384978
C20	H47	1.082813
C21	C23	1.387009
C21	C22	1.390042
C22	C24	1.386869
C22	H48	1.083280
C23	H49	1.082944
C23	C25	1.388060
C24	H50	1.082706
C24	C26	1.389152
C25	C26	1.387543
C25	H51	1.082424
C26	H52	1.082074

Solvation input


CPCM Dielectric	-0.02562482Eh
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	-1117.86736169	Eh
Nuclear Repulsion	2268.24997043	Eh
Electronic Energy	-3386.11733211	Eh
One Electron Energy	-6026.24341757	Eh
Two Electron Energy	2640.12608546	Eh
Potential Energy	-2230.67013943	Eh
Kinetic Energy	1112.80277774	Eh
Virial Ratio	2.00455120
Dispersion correction	-0.025040616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.25343	26.77687	-0.47657
y	-11.86280	10.76560	-1.09720
z	12.94635	-13.46496	-0.51861
μ [Debye]			3.31403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86736169	Eh
Final Single Point Energy	-1117.8924023
CPCM Dielectric	-0.02562482	Eh
Nuclear Repulsion	2268.24997043	Eh
Dispersion correction	-0.025040616	Eh

Report data

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