Phenothrin_RS_CONF306_octanol

Title:	Phenothrin_RS_CONF306_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462219
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF306_octanol
O	-2.312636	0.604604	-1.286499
O	-2.621719	2.574757	-0.291040
O	2.400954	-0.409954	0.390348
C	-4.757397	-0.367829	0.285157
C	-3.551026	-0.745241	1.077546
C	-3.728902	0.701878	0.604850
C	-6.061021	-0.227451	1.036630
C	-4.957059	-0.878194	-1.120678
C	-2.515072	-1.677684	0.572084
C	-2.847468	1.386949	-0.355871
C	-1.363745	-1.954000	1.191771
C	-0.436013	-3.009915	0.672028
C	-0.897734	-1.258063	2.433489
C	-1.369475	1.191986	-2.189827
C	-0.055673	1.461678	-1.512482
C	0.627265	0.411714	-0.906076
C	0.483938	2.740340	-1.477320
C	1.824886	0.650451	-0.252279
C	1.691625	2.966154	-0.830204
C	2.365550	1.930574	-0.203421
C	3.752152	-0.607916	0.355597
C	4.322507	-1.196039	1.476878
C	4.529035	-0.305283	-0.756613
C	5.680030	-1.479859	1.484881
C	5.888274	-0.584666	-0.728533
C	6.471134	-1.170226	0.386784
H	-3.722475	-0.822801	2.147415
H	-4.032687	1.389031	1.386258
H	-6.572298	-1.190335	1.100583
H	-6.731564	0.471434	0.532270
H	-5.909762	0.134367	2.054611
H	-4.038612	-1.050319	-1.674238
H	-5.562753	-0.176797	-1.697800
H	-5.499210	-1.825715	-1.089208
H	-2.745908	-2.227219	-0.335166
H	0.560230	-2.605088	0.478681
H	-0.801711	-3.464496	-0.248775
H	-0.303198	-3.807674	1.408540
H	-0.850266	-1.951056	3.278278
H	-1.528518	-0.419418	2.723871
H	0.116810	-0.874807	2.295419
H	-1.774740	2.098597	-2.642074
H	-1.253259	0.449446	-2.978940
H	0.226636	-0.595298	-0.934780
H	-0.042544	3.563191	-1.944351
H	2.105363	3.965511	-0.793591
H	3.294013	2.123477	0.319143
H	3.703492	-1.433657	2.333253
H	4.089466	0.138909	-1.640677
H	6.119911	-1.941457	2.359606
H	6.492971	-0.344679	-1.593702
H	7.531231	-1.386439	0.398533

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	1.328223
O1	C14	1.431982
O2	C10	1.210807
O3	C18	1.367217
O3	C21	1.366065
C4	C6	1.517985
C4	C7	1.511242
C4	C5	1.491862
C4	C8	1.508877
C5	H27	1.086292
C5	C9	1.482613
C5	C6	1.532721
C6	H28	1.084003
C6	C10	1.472832
C7	H31	1.090906
C7	H30	1.091992
C7	H29	1.092080
C8	H32	1.086094
C8	H34	1.092115
C8	H33	1.091738
C9	H35	1.085531
C9	C11	1.336382
C11	C12	1.498591
C11	C13	1.497784
C12	H38	1.093851
C12	H36	1.092597
C12	H37	1.090072
C13	H39	1.093691
C13	H40	1.088823
C13	H41	1.093274
C14	H42	1.091197
C14	H43	1.089757
C14	C15	1.502533
C15	C16	1.391602
C15	C17	1.388306
C16	C18	1.385187
C16	H44	1.084159
C17	C19	1.388618
C17	H45	1.082767
C18	C20	1.390475
C19	C20	1.385445
C19	H46	1.082236
C20	H47	1.082741
C21	C22	1.388692
C21	C23	1.390016
C22	C24	1.386898
C22	H48	1.083060
C23	H49	1.082634
C23	C25	1.387939
C24	H50	1.082456
C24	C26	1.388357
C25	C26	1.387998
C25	H51	1.082483
C26	H52	1.081985

Solvation input


CPCM Dielectric	-0.02585933Eh
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	-1117.86419733	Eh
Nuclear Repulsion	2300.39073600	Eh
Electronic Energy	-3418.25493334	Eh
One Electron Energy	-6090.59828824	Eh
Two Electron Energy	2672.34335490	Eh
Potential Energy	-2230.67284509	Eh
Kinetic Energy	1112.80864776	Eh
Virial Ratio	2.00454305
Dispersion correction	-0.027497219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.34545	16.68981	0.34436
y	-11.58286	10.64958	-0.93328
z	4.81515	-5.15374	-0.33859
μ [Debye]			2.67099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86419733	Eh
Final Single Point Energy	-1117.89169455
CPCM Dielectric	-0.02585933	Eh
Nuclear Repulsion	2300.390736	Eh
Dispersion correction	-0.027497219	Eh

Report data

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