Phenothrin_RS_CONF298_octanol

Title:	Phenothrin_RS_CONF298_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462214
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_CONF298_octanol
O	-1.564821	1.894011	0.243558
O	-0.618145	0.006834	0.979971
O	3.692157	0.887380	-1.391049
C	-2.839399	-1.477264	-0.585035
C	-3.462294	-1.155744	0.727368
C	-2.768635	-0.048602	-0.077472
C	-3.771027	-1.675319	-1.758280
C	-1.610015	-2.348323	-0.668565
C	-2.934400	-1.641765	2.023928
C	-1.537139	0.571540	0.435788
C	-3.222755	-1.063871	3.193011
C	-2.741784	-1.627718	4.492928
C	-4.056298	0.183821	3.275797
C	-0.419527	2.665972	0.633008
C	0.618748	2.648830	-0.451550
C	1.696111	1.774721	-0.382586
C	0.480472	3.484404	-1.557120
C	2.608876	1.720997	-1.427989
C	1.412423	3.441381	-2.581819
C	2.475283	2.550882	-2.530359
C	3.538712	-0.406957	-0.975271
C	4.592484	-0.968660	-0.267302
C	2.411593	-1.160808	-1.283671
C	4.517253	-2.294646	0.133507
C	2.347599	-2.483009	-0.868170
C	3.394457	-3.056456	-0.158937
H	-4.543006	-1.035973	0.706609
H	-3.438183	0.648762	-0.567262
H	-4.657024	-1.042540	-1.688853
H	-4.109304	-2.712461	-1.808491
H	-3.269692	-1.444026	-2.700365
H	-1.913292	-3.392337	-0.772571
H	-0.955757	-2.282839	0.195487
H	-1.021345	-2.091555	-1.551698
H	-2.322897	-2.538720	2.017681
H	-2.164833	-2.542756	4.358049
H	-3.580749	-1.852541	5.157434
H	-2.113852	-0.907191	5.024024
H	-5.115322	-0.028937	3.105206
H	-3.758544	0.926968	2.533582
H	-3.980996	0.651324	4.258021
H	-0.015971	2.314991	1.583373
H	-0.803682	3.674233	0.782592
H	1.819222	1.136308	0.483207
H	-0.352573	4.174736	-1.611756
H	1.308193	4.097232	-3.436346
H	3.198343	2.503861	-3.335081
H	5.465177	-0.370786	-0.035379
H	1.591214	-0.732378	-1.845748
H	5.341144	-2.729131	0.685033
H	1.470454	-3.069931	-1.109575
H	3.335827	-4.088421	0.160952

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	1.336656
O1	C14	1.435024
O2	C10	1.208130
O3	C18	1.367399
O3	C21	1.368110
C4	C5	1.487876
C4	C7	1.511178
C4	C8	1.509008
C4	C6	1.517795
C5	C6	1.534501
C5	H27	1.087527
C5	C9	1.481876
C6	C10	1.471256
C6	H28	1.083746
C7	H31	1.091951
C7	H30	1.092070
C7	H29	1.090972
C8	H32	1.092135
C8	H34	1.091964
C8	H33	1.085784
C9	H35	1.085589
C9	C11	1.335614
C11	C13	1.502792
C11	C12	1.496342
C12	H37	1.093607
C12	H36	1.090119
C12	H38	1.093399
C13	H40	1.091700
C13	H41	1.090410
C13	H39	1.093572
C14	H43	1.089284
C14	C15	1.501524
C14	H42	1.090522
C15	C16	1.389077
C15	C17	1.392691
C16	C18	1.388846
C16	H44	1.082740
C17	C19	1.385782
C17	H45	1.083285
C18	C20	1.386281
C19	C20	1.387555
C19	H46	1.082230
C20	H47	1.082869
C21	C23	1.390611
C21	C22	1.388224
C22	C24	1.387280
C22	H48	1.082975
C23	C25	1.387426
C23	H49	1.082822
C24	C26	1.388002
C24	H50	1.082476
C25	C26	1.388440
C25	H51	1.082653
C26	H52	1.081997

Solvation input


CPCM Dielectric	-0.02546364Eh
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	-1117.86489024	Eh
Nuclear Repulsion	2303.48314053	Eh
Electronic Energy	-3421.34803077	Eh
One Electron Energy	-6097.27617139	Eh
Two Electron Energy	2675.92814062	Eh
Potential Energy	-2230.67728296	Eh
Kinetic Energy	1112.81239271	Eh
Virial Ratio	2.00454030
Dispersion correction	-0.026292887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.61252	22.31122	-1.30130
y	-12.13903	12.45478	0.31575
z	9.92548	-10.07283	-0.14735
μ [Debye]			3.42416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86489024	Eh
Final Single Point Energy	-1117.89118313
CPCM Dielectric	-0.02546364	Eh
Nuclear Repulsion	2303.48314053	Eh
Dispersion correction	-0.026292887	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License