Phenothrin_RS_CONF307_octanol

Title:	Phenothrin_RS_CONF307_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462220
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_CONF307_octanol
O	-2.309659	0.592589	-1.294899
O	-2.614843	2.567431	-0.307901
O	2.415811	-0.416133	0.392767
C	-4.765428	-0.369198	0.267839
C	-3.569447	-0.732567	1.082326
C	-3.743187	0.706885	0.584433
C	-6.079340	-0.217983	0.999222
C	-4.945745	-0.903905	-1.131584
C	-2.527317	-1.672530	0.604236
C	-2.845888	1.380425	-0.369711
C	-1.379793	-1.934671	1.236852
C	-0.447174	-2.998219	0.742095
C	-0.921958	-1.214183	2.467333
C	-1.357431	1.174165	-2.193338
C	-0.049840	1.449174	-1.506311
C	0.639051	0.400188	-0.904932
C	0.478007	2.732343	-1.456772
C	1.831042	0.644169	-0.242676
C	1.679521	2.963755	-0.800476
C	2.359335	1.928718	-0.179116
C	3.767680	-0.607270	0.347227
C	4.346432	-1.211193	1.455817
C	4.538314	-0.281283	-0.762730
C	5.705440	-1.487619	1.453204
C	5.899213	-0.553679	-0.745139
C	6.490112	-1.155644	0.357083
H	-3.754483	-0.793391	2.151021
H	-4.059730	1.404994	1.350877
H	-5.942171	0.163592	2.011947
H	-6.589302	-1.180699	1.074990
H	-6.744821	0.469535	0.473015
H	-5.543017	-0.213389	-1.730108
H	-5.488687	-1.850537	-1.090049
H	-4.019895	-1.086543	-1.669004
H	-2.750006	-2.240528	-0.293512
H	-0.309782	-3.776943	1.497812
H	0.546642	-2.592838	0.537656
H	-0.811690	-3.476780	-0.166884
H	-1.564399	-0.381067	2.747486
H	0.086657	-0.818379	2.320682
H	-0.861806	-1.894233	3.321550
H	-1.758842	2.077440	-2.655643
H	-1.233731	0.425969	-2.975898
H	0.247993	-0.610194	-0.945279
H	-0.053014	3.554314	-1.920140
H	2.083687	3.966553	-0.752736
H	3.282887	2.125317	0.350759
H	3.732876	-1.465993	2.311077
H	4.092943	0.175290	-1.637479
H	6.151593	-1.961391	2.318151
H	6.498622	-0.295907	-1.608856
H	7.551418	-1.366146	0.360700

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	1.328232
O1	C14	1.432537
O2	C10	1.210861
O3	C18	1.367473
O3	C21	1.366074
C4	C6	1.517618
C4	C7	1.511341
C4	C8	1.508910
C4	C5	1.491910
C5	H27	1.086300
C5	C9	1.482611
C5	C6	1.533005
C6	H28	1.083971
C6	C10	1.472818
C7	H29	1.090883
C7	H31	1.091989
C7	H30	1.092073
C8	H34	1.085990
C8	H33	1.092073
C8	H32	1.091685
C9	H35	1.085432
C9	C11	1.336313
C11	C12	1.498565
C11	C13	1.497598
C12	H37	1.092611
C12	H36	1.093799
C12	H38	1.090016
C13	H41	1.093514
C13	H39	1.088714
C13	H40	1.093376
C14	H42	1.091221
C14	H43	1.089724
C14	C15	1.502475
C15	C16	1.391617
C15	C17	1.388380
C16	C18	1.385263
C16	H44	1.084171
C17	C19	1.388493
C17	H45	1.082742
C18	C20	1.390395
C19	C20	1.385474
C19	H46	1.082235
C20	H47	1.082759
C21	C22	1.388758
C21	C23	1.390018
C22	C24	1.386838
C22	H48	1.082979
C23	H49	1.082590
C23	C25	1.388004
C24	H50	1.082426
C24	C26	1.388308
C25	C26	1.387954
C25	H51	1.082472
C26	H52	1.081986

Solvation input


CPCM Dielectric	-0.02585325Eh
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	-1117.86419626	Eh
Nuclear Repulsion	2299.06879692	Eh
Electronic Energy	-3416.93299318	Eh
One Electron Energy	-6087.95992292	Eh
Two Electron Energy	2671.02692974	Eh
Potential Energy	-2230.67263925	Eh
Kinetic Energy	1112.80844299	Eh
Virial Ratio	2.00454324
Dispersion correction	-0.027435835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.44752	16.78052	0.33301
y	-11.48278	10.56496	-0.91782
z	4.91025	-5.24328	-0.33303
μ [Debye]			2.62211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86419626	Eh
Final Single Point Energy	-1117.89163209
CPCM Dielectric	-0.02585325	Eh
Nuclear Repulsion	2299.06879692	Eh
Dispersion correction	-0.027435835	Eh

Report data

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