Phenothrin_RR_CONF196_octanol

Title:	Phenothrin_RR_CONF196_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461735
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_RR_CONF196_octanol
O	0.246459	-2.814587	0.545953
O	-0.358797	-2.033739	-1.458729
O	2.619563	1.515575	1.347693
C	-2.319172	-0.437029	0.490988
C	-3.071265	-1.407558	-0.375365
C	-1.865079	-1.884968	0.399324
C	-2.895554	-0.009045	1.818192
C	-1.525204	0.655867	-0.182904
C	-4.404156	-1.933949	-0.021736
C	-0.615497	-2.238962	-0.297223
C	-5.441018	-2.018576	-0.860133
C	-6.748472	-2.601218	-0.418341
C	-5.374686	-1.555812	-2.292128
C	1.569073	-3.053056	0.072165
C	2.333583	-1.776317	-0.147946
C	2.116598	-0.672531	0.670201
C	3.282573	-1.699328	-1.159459
C	2.842280	0.490758	0.469907
C	4.012778	-0.532853	-1.341615
C	3.799827	0.573050	-0.533799
C	2.469016	2.797658	0.901464
C	1.853089	3.108361	-0.305342
C	2.910515	3.804756	1.750110
C	1.691059	4.441876	-0.656727
C	2.731215	5.131583	1.389653
C	2.126174	5.457523	0.183345
H	-2.894015	-1.274200	-1.438060
H	-2.060799	-2.473876	1.289296
H	-3.607025	0.808534	1.683412
H	-2.102651	0.350532	2.477448
H	-3.411194	-0.814711	2.339316
H	-2.157932	1.534742	-0.323509
H	-1.144194	0.372769	-1.162354
H	-0.676749	0.962243	0.433574
H	-4.533467	-2.292339	0.995344
H	-7.559782	-1.875584	-0.523459
H	-6.724313	-2.930405	0.620831
H	-7.023896	-3.460508	-1.036338
H	-5.037939	-0.521309	-2.377667
H	-6.351478	-1.616817	-2.772178
H	-4.689676	-2.164871	-2.886504
H	1.557901	-3.660982	-0.835185
H	2.039209	-3.645992	0.858020
H	1.385151	-0.702347	1.469110
H	3.450255	-2.548776	-1.810220
H	4.754380	-0.480161	-2.128318
H	4.374078	1.478770	-0.683638
H	1.494557	2.328965	-0.966387
H	3.385300	3.546909	2.688628
H	1.212129	4.684307	-1.596753
H	3.073874	5.913225	2.055435
H	1.992372	6.493681	-0.098168

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	C14	1.425009
O1	C10	1.336135
O2	C10	1.207107
O3	C21	1.365841
O3	C18	1.367611
C4	C7	1.508926
C4	C5	1.502710
C4	C8	1.509615
C4	C6	1.520240
C5	H27	1.085598
C5	C9	1.476055
C5	C6	1.510943
C6	H28	1.084974
C6	C10	1.473752
C7	H30	1.092067
C7	H29	1.092150
C7	H31	1.089290
C8	H34	1.092606
C8	H32	1.092033
C8	H33	1.088410
C9	H35	1.086101
C9	C11	1.336097
C11	C13	1.506373
C11	C12	1.498028
C12	H37	1.090333
C12	H36	1.093535
C12	H38	1.093690
C13	H39	1.091289
C13	H41	1.092463
C13	H40	1.090088
C14	C15	1.504323
C14	H43	1.090949
C14	H42	1.092238
C15	C16	1.390967
C15	C17	1.389125
C16	C18	1.385631
C16	H44	1.083586
C17	H45	1.083129
C17	C19	1.388180
C18	C20	1.389638
C19	C20	1.385978
C19	H46	1.082429
C20	H47	1.082841
C21	C23	1.389017
C21	C22	1.390066
C22	C24	1.388520
C22	H48	1.083044
C23	H49	1.082923
C23	C25	1.386560
C24	H50	1.082495
C24	C26	1.388015
C25	H51	1.082426
C25	C26	1.388341
C26	H52	1.082024

Solvation input


CPCM Dielectric	-0.02557850Eh
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	-1117.86887729	Eh
Nuclear Repulsion	2246.16836716	Eh
Electronic Energy	-3364.03724445	Eh
One Electron Energy	-5982.06847393	Eh
Two Electron Energy	2618.03122948	Eh
Potential Energy	-2230.66905726	Eh
Kinetic Energy	1112.80017997	Eh
Virial Ratio	2.00455490
Dispersion correction	-0.025228786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.44918	29.27747	-0.17171
y	-1.94309	2.05972	0.11663
z	-3.33985	3.63134	0.29149
μ [Debye]			0.90957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86887729	Eh
Final Single Point Energy	-1117.89410608
CPCM Dielectric	-0.0255785	Eh
Nuclear Repulsion	2246.16836716	Eh
Dispersion correction	-0.025228786	Eh

Report data

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