Phenothrin_RS_CONF135_octanol

Title:	Phenothrin_RS_CONF135_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462151
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_CONF135_octanol
O	-1.979031	1.401850	-1.786752
O	-1.009786	-0.550004	-1.294726
O	3.449539	1.109169	-0.091351
C	-3.804578	-1.381955	-0.204804
C	-3.110498	-0.729681	0.945681
C	-3.177064	-0.019688	-0.417173
C	-5.315413	-1.376754	-0.172641
C	-3.246302	-2.620449	-0.861145
C	-1.856027	-1.245720	1.530444
C	-1.949074	0.203763	-1.195459
C	-1.328885	-0.842512	2.692283
C	-0.104058	-1.500978	3.251673
C	-1.897518	0.252044	3.546516
C	-0.793284	1.844629	-2.461816
C	0.252759	2.258712	-1.466786
C	1.394711	1.490988	-1.287471
C	0.050269	3.389418	-0.679248
C	2.308465	1.832484	-0.298963
C	0.982258	3.736988	0.285099
C	2.109622	2.953865	0.491634
C	3.416601	-0.257691	-0.102556
C	2.323559	-0.992099	0.345142
C	4.567827	-0.900797	-0.538747
C	2.393644	-2.378148	0.340566
C	4.626335	-2.286376	-0.523990
C	3.539025	-3.032729	-0.090849
H	-3.776849	-0.263217	1.663212
H	-3.876047	0.807588	-0.459074
H	-5.688763	-2.242740	0.378115
H	-5.730101	-1.421382	-1.181870
H	-5.711520	-0.482520	0.310567
H	-3.600112	-3.505763	-0.328737
H	-2.161923	-2.667087	-0.889605
H	-3.602729	-2.695775	-1.890389
H	-1.353205	-2.050483	1.006404
H	-0.293353	-1.885135	4.258245
H	0.720309	-0.789207	3.346303
H	0.237479	-2.334153	2.637373
H	-1.097154	0.866884	3.964047
H	-2.444066	-0.162232	4.398753
H	-2.573748	0.916673	3.011448
H	-1.121582	2.693414	-3.060607
H	-0.421643	1.076707	-3.142180
H	1.558423	0.619549	-1.909327
H	-0.834889	3.997809	-0.820360
H	0.827561	4.617565	0.895021
H	2.830692	3.211859	1.257125
H	1.423065	-0.502214	0.694297
H	5.412390	-0.316980	-0.883440
H	1.540902	-2.948455	0.686206
H	5.526492	-2.782525	-0.863576
H	3.583805	-4.113762	-0.088119

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	1.336390
O1	C14	1.434490
O2	C10	1.208421
O3	C21	1.367303
O3	C18	1.366871
C4	C7	1.511186
C4	C5	1.493594
C4	C8	1.508749
C4	C6	1.514809
C5	C9	1.477140
C5	C6	1.538146
C5	H27	1.084649
C6	H28	1.083844
C6	C10	1.470925
C7	H31	1.090892
C7	H29	1.092087
C7	H30	1.092017
C8	H33	1.085755
C8	H34	1.091814
C8	H32	1.091980
C9	C11	1.338030
C9	H35	1.084016
C11	C13	1.500370
C11	C12	1.498898
C12	H38	1.090042
C12	H36	1.093890
C12	H37	1.093231
C13	H40	1.093914
C13	H39	1.092219
C13	H41	1.088722
C14	H43	1.091200
C14	H42	1.089388
C14	C15	1.501917
C15	C17	1.392736
C15	C16	1.387663
C16	H44	1.083011
C16	C18	1.388781
C17	C19	1.385415
C17	H45	1.083308
C18	C20	1.386390
C19	C20	1.388124
C19	H46	1.082290
C20	H47	1.082811
C21	C22	1.390874
C21	C23	1.388945
C22	H48	1.082952
C22	C24	1.387827
C23	C25	1.386892
C23	H49	1.083025
C24	C26	1.387982
C24	H50	1.082537
C25	H51	1.082481
C25	C26	1.388127
C26	H52	1.081964

Solvation input


CPCM Dielectric	-0.02486408Eh
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	-1117.86616540	Eh
Nuclear Repulsion	2342.49085509	Eh
Electronic Energy	-3460.35702049	Eh
One Electron Energy	-6175.36292492	Eh
Two Electron Energy	2715.00590443	Eh
Potential Energy	-2230.67332713	Eh
Kinetic Energy	1112.80716173	Eh
Virial Ratio	2.00454616
Dispersion correction	-0.027279529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.56650	18.35294	-1.21356
y	-11.53970	11.91509	0.37538
z	12.14717	-11.82515	0.32202
μ [Debye]			3.33096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8661654	Eh
Final Single Point Energy	-1117.89344493
CPCM Dielectric	-0.02486408	Eh
Nuclear Repulsion	2342.49085509	Eh
Dispersion correction	-0.027279529	Eh

Report data

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