Phenothrin_RS_CONF811_octanol

Title:	Phenothrin_RS_CONF811_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462316
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_CONF811_octanol
O	-1.476481	1.792546	0.678792
O	-1.412765	-0.428201	0.465397
O	3.371018	-0.426730	-1.998350
C	-4.392990	-0.104404	-0.439521
C	-4.436202	-0.356033	1.026245
C	-3.517036	0.734212	0.478152
C	-5.553611	0.645840	-1.050687
C	-3.785895	-1.117330	-1.378803
C	-3.914921	-1.598233	1.649957
C	-2.053552	0.592455	0.531634
C	-3.429955	-1.668470	2.891637
C	-2.947075	-2.959700	3.475826
C	-3.280352	-0.465756	3.773751
C	-0.052334	1.836291	0.709414
C	0.570105	1.504282	-0.619113
C	1.687563	0.680851	-0.662751
C	0.052976	2.033686	-1.798104
C	2.299138	0.410661	-1.881061
C	0.653483	1.730538	-3.010235
C	1.782939	0.927675	-3.060378
C	4.353608	-0.468223	-1.049308
C	4.921953	-1.709736	-0.795972
C	4.828333	0.670519	-0.409128
C	5.975293	-1.810279	0.100668
C	5.874918	0.552079	0.494334
C	6.454129	-0.682742	0.753494
H	-5.295977	0.070343	1.538159
H	-3.859426	1.750497	0.635141
H	-5.241373	1.192744	-1.942807
H	-5.986696	1.365684	-0.354631
H	-6.345561	-0.045412	-1.346444
H	-3.002642	-1.722059	-0.930493
H	-3.362235	-0.622914	-2.255068
H	-4.563266	-1.797255	-1.732644
H	-3.962605	-2.506795	1.056622
H	-3.035574	-3.789456	2.774464
H	-3.508131	-3.218157	4.377948
H	-1.898477	-2.884313	3.777251
H	-3.909101	0.370274	3.470291
H	-2.243938	-0.114173	3.769742
H	-3.521329	-0.705435	4.811571
H	0.339898	1.188477	1.496644
H	0.180141	2.865304	0.986350
H	2.069828	0.248981	0.254860
H	-0.818394	2.676233	-1.775823
H	0.246509	2.132091	-3.929281
H	2.257444	0.695354	-4.005544
H	4.543755	-2.587850	-1.304636
H	4.397020	1.642823	-0.611451
H	6.418887	-2.779082	0.291412
H	6.244090	1.439310	0.992483
H	7.273883	-0.764392	1.455036

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	1.339733
O1	C14	1.425148
O2	C10	1.206952
O3	C18	1.365250
O3	C21	1.366706
C4	C5	1.487835
C4	C6	1.520755
C4	C7	1.511103
C4	C8	1.508918
C5	H27	1.087688
C5	C6	1.527713
C5	C9	1.484524
C6	C10	1.471306
C6	H28	1.083841
C7	H29	1.092005
C7	H30	1.090978
C7	H31	1.092010
C8	H33	1.091685
C8	H32	1.086354
C8	H34	1.091699
C9	H35	1.086188
C9	C11	1.334876
C11	C13	1.499009
C11	C12	1.497239
C12	H36	1.090062
C12	H38	1.093663
C12	H37	1.093347
C13	H41	1.092056
C13	H40	1.094432
C13	H39	1.089201
C14	C15	1.504209
C14	H42	1.092355
C14	H43	1.090691
C15	C16	1.388760
C15	C17	1.392017
C16	C18	1.389714
C16	H44	1.083812
C17	C19	1.386279
C17	H45	1.082889
C18	C20	1.387283
C19	C20	1.386641
C19	H46	1.082367
C20	H47	1.082805
C21	C23	1.389938
C21	C22	1.388722
C22	C24	1.386938
C22	H48	1.082985
C23	C25	1.387664
C23	H49	1.082747
C24	H50	1.082469
C24	C26	1.388094
C25	C26	1.388320
C25	H51	1.082414
C26	H52	1.082046

Solvation input


CPCM Dielectric	-0.02701950Eh
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	-1117.86582571	Eh
Nuclear Repulsion	2229.22981707	Eh
Electronic Energy	-3347.09564279	Eh
One Electron Energy	-5948.74303572	Eh
Two Electron Energy	2601.64739293	Eh
Potential Energy	-2230.67342306	Eh
Kinetic Energy	1112.80759734	Eh
Virial Ratio	2.00454547
Dispersion correction	-0.024515007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.35251	24.87283	-0.47968
y	-5.63118	6.69844	1.06726
z	11.14634	-10.52228	0.62406
μ [Debye]			3.37072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86582571	Eh
Final Single Point Energy	-1117.89034072
CPCM Dielectric	-0.0270195	Eh
Nuclear Repulsion	2229.22981707	Eh
Dispersion correction	-0.024515007	Eh

Report data

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