Phenothrin_RS_CONF267_octanol

Title:	Phenothrin_RS_CONF267_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416982
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_CONF267_octanol
O	-1.506507	2.395761	0.390536
O	-0.591902	0.429767	0.916437
O	3.598722	0.756503	-1.835399
C	-3.313053	-0.592290	-0.321456
C	-3.482644	-0.675938	1.164947
C	-2.961241	0.612493	0.537022
C	-4.563002	-0.440349	-1.154493
C	-2.236119	-1.385816	-1.018226
C	-2.666604	-1.556442	2.022828
C	-1.570522	1.086756	0.651326
C	-3.121958	-2.304932	3.034524
C	-2.180122	-3.165169	3.823651
C	-4.546634	-2.372837	3.496002
C	-0.207216	2.992832	0.315372
C	0.533354	2.535587	-0.909717
C	1.740734	1.864266	-0.785267
C	-0.002756	2.761841	-2.175706
C	2.397877	1.406744	-1.920489
C	0.669950	2.315377	-3.301762
C	1.869502	1.626343	-3.182193
C	3.754671	-0.259950	-0.933536
C	5.023213	-0.428584	-0.394242
C	2.721283	-1.126255	-0.594145
C	5.257815	-1.472284	0.488748
C	2.969857	-2.159605	0.298068
C	4.233431	-2.338901	0.844553
H	-4.509061	-0.556825	1.493487
H	-3.684151	1.419113	0.494916
H	-4.347188	0.071752	-2.094716
H	-5.333266	0.130617	-0.634374
H	-4.983511	-1.418287	-1.398654
H	-2.630482	-2.365035	-1.297045
H	-1.346687	-1.556649	-0.418041
H	-1.924093	-0.884876	-1.937151
H	-1.607022	-1.611779	1.808600
H	-1.146366	-3.054914	3.495594
H	-2.448573	-4.222047	3.740729
H	-2.222537	-2.920448	4.888724
H	-5.256100	-1.896024	2.822267
H	-4.657048	-1.904430	4.478225
H	-4.859752	-3.412990	3.616458
H	0.365796	2.793691	1.222888
H	-0.403530	4.063958	0.274369
H	2.159062	1.687554	0.198749
H	-0.943303	3.288261	-2.283577
H	0.254411	2.492502	-4.285318
H	2.390296	1.263475	-4.059413
H	5.819570	0.252412	-0.667821
H	1.731435	-1.007080	-1.016493
H	6.247921	-1.599452	0.907466
H	2.163793	-2.832355	0.561727
H	4.418193	-3.147614	1.539213

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	1.336265
O1	C14	1.431887
O2	C10	1.208145
O3	C18	1.368241
O3	C21	1.367792
C4	C8	1.508297
C4	C7	1.509771
C4	C5	1.498383
C4	C6	1.520611
C5	C6	1.525190
C5	H27	1.084278
C5	C9	1.475523
C6	C10	1.473801
C6	H28	1.083978
C7	H31	1.092156
C7	H29	1.092173
C7	H30	1.090794
C8	H34	1.092119
C8	H32	1.091848
C8	H33	1.086506
C9	C11	1.338325
C9	H35	1.082437
C11	C13	1.499091
C11	C12	1.499928
C12	H36	1.090151
C12	H37	1.093587
C12	H38	1.093649
C13	H40	1.093782
C13	H41	1.092918
C13	H39	1.088399
C14	C15	1.502784
C14	H42	1.091598
C14	H43	1.089739
C15	C16	1.387057
C15	C17	1.393317
C16	H44	1.083749
C16	C18	1.389206
C17	H45	1.083228
C17	C19	1.385592
C18	C20	1.385388
C19	C20	1.388521
C19	H46	1.082325
C20	H47	1.082781
C21	C22	1.388695
C21	C23	1.390526
C22	C24	1.387090
C22	H48	1.082952
C23	H49	1.082765
C23	C25	1.387676
C24	C26	1.388159
C24	H50	1.082500
C25	C26	1.388313
C25	H51	1.082519
C26	H52	1.081992

Solvation input


CPCM Dielectric	-0.02478749Eh
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	-1117.86667727	Eh
Nuclear Repulsion	2273.41508355	Eh
Electronic Energy	-3391.28176082	Eh
One Electron Energy	-6037.01610044	Eh
Two Electron Energy	2645.73433963	Eh
Potential Energy	-2230.67282480	Eh
Kinetic Energy	1112.80614752	Eh
Virial Ratio	2.00454754
Dispersion correction	-0.024946417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.13735	23.79158	-1.34577
y	-16.05716	16.27562	0.21846
z	10.53161	-10.53164	-0.00003
μ [Debye]			3.46545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86667727	Eh
Final Single Point Energy	-1117.89162369
CPCM Dielectric	-0.02478749	Eh
Nuclear Repulsion	2273.41508355	Eh
Dispersion correction	-0.024946417	Eh

Report data

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