Phenothrin_RS_CONF108_octanol

Title:	Phenothrin_RS_CONF108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406091
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_CONF108_octanol
O	-1.852444	0.506454	-1.152584
O	-2.517687	2.316350	-0.035996
O	2.845510	1.227121	0.843628
C	-4.203492	-0.832440	0.415803
C	-2.882949	-1.290652	0.935396
C	-3.160364	0.205618	0.794485
C	-5.384415	-0.918454	1.353396
C	-4.583981	-1.053613	-1.026939
C	-1.908082	-2.039783	0.109951
C	-2.495543	1.113038	-0.158462
C	-0.666500	-2.323288	0.509753
C	0.258411	-3.147965	-0.329036
C	-0.120097	-1.837168	1.821915
C	-1.131821	1.330210	-2.067248
C	0.076590	1.973700	-1.444384
C	0.906683	1.249373	-0.593804
C	0.380633	3.296085	-1.744633
C	2.034349	1.857836	-0.058666
C	1.513305	3.889639	-1.208164
C	2.349160	3.174103	-0.366406
C	3.260388	-0.059620	0.655397
C	3.530490	-0.793943	1.803983
C	3.473567	-0.613702	-0.601349
C	4.013623	-2.088761	1.693049
C	3.948303	-1.915202	-0.695570
C	4.219381	-2.659443	0.444104
H	-2.887119	-1.588899	1.980836
H	-3.369239	0.723831	1.723911
H	-5.860146	-1.898943	1.280754
H	-6.137510	-0.165868	1.111000
H	-5.089403	-0.771112	2.393366
H	-3.749437	-1.011953	-1.722113
H	-5.314268	-0.307367	-1.345635
H	-5.050853	-2.034511	-1.138649
H	-2.244019	-2.414314	-0.851715
H	-0.222215	-3.509242	-1.238575
H	0.627495	-4.015371	0.225505
H	1.141930	-2.572882	-0.619771
H	-0.475547	-2.450081	2.655649
H	-0.409657	-0.807014	2.036423
H	0.968908	-1.883627	1.839539
H	-1.785861	2.084775	-2.508697
H	-0.830325	0.649575	-2.864211
H	0.671066	0.221201	-0.341155
H	-0.274476	3.866053	-2.391779
H	1.745935	4.920409	-1.441910
H	3.231967	3.632104	0.061427
H	3.363180	-0.348751	2.777115
H	3.279250	-0.045079	-1.501922
H	4.222530	-2.655380	2.591504
H	4.110674	-2.346181	-1.675236
H	4.590048	-3.672489	0.359872

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	1.330338
O1	C14	1.426353
O2	C10	1.209731
O3	C21	1.365012
O3	C18	1.367449
C4	C5	1.491231
C4	C7	1.510317
C4	C8	1.508375
C4	C6	1.519566
C5	H27	1.087158
C5	C9	1.480852
C5	C6	1.528280
C6	C10	1.474282
C6	H28	1.084438
C7	H29	1.092225
C7	H30	1.091922
C7	H31	1.090999
C8	H32	1.086953
C8	H34	1.092067
C8	H33	1.091682
C9	H35	1.085324
C9	C11	1.334819
C11	C13	1.502211
C11	C12	1.496369
C12	H38	1.093551
C12	H37	1.093678
C12	H36	1.090314
C13	H41	1.090138
C13	H40	1.091364
C13	H39	1.094130
C14	H43	1.090557
C14	H42	1.091794
C14	C15	1.504093
C15	C17	1.389710
C15	C16	1.391830
C16	C18	1.388607
C16	H44	1.084659
C17	C19	1.386741
C17	H45	1.082972
C18	C20	1.387937
C19	C20	1.385353
C19	H46	1.082239
C20	H47	1.082661
C21	C22	1.389761
C21	C23	1.389915
C22	H48	1.083132
C22	C24	1.386462
C23	C25	1.388580
C23	H49	1.082646
C24	H50	1.082553
C24	C26	1.388480
C25	H51	1.082521
C25	C26	1.387889
C26	H52	1.082013

Solvation input


CPCM Dielectric	-0.02657268Eh
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	-1117.86244189	Eh
Nuclear Repulsion	2360.64213340	Eh
Electronic Energy	-3478.50457529	Eh
One Electron Energy	-6210.87333286	Eh
Two Electron Energy	2732.36875757	Eh
Potential Energy	-2230.67933859	Eh
Kinetic Energy	1112.81689670	Eh
Virial Ratio	2.00453403
Dispersion correction	-0.029892381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.85913	14.85959	0.00046
y	-17.51005	16.06215	-1.44789
z	1.38774	-2.05367	-0.66593
μ [Debye]			4.05085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86244189	Eh
Final Single Point Energy	-1117.89233427
CPCM Dielectric	-0.02657268	Eh
Nuclear Repulsion	2360.6421334	Eh
Dispersion correction	-0.029892381	Eh

Report data

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