Phenothrin_RS_CONF56_octanol

Title:	Phenothrin_RS_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462283
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_CONF56_octanol
O	-1.758111	1.158972	-0.446526
O	-3.780368	1.765544	0.259029
O	3.352411	0.933242	0.066262
C	-2.793713	-1.599861	-1.073191
C	-2.608573	-1.642322	0.406040
C	-3.421203	-0.508585	-0.230029
C	-3.794963	-2.566539	-1.665416
C	-1.627324	-1.348158	-1.997737
C	-1.294342	-1.414360	1.058250
C	-3.016206	0.904271	-0.117933
C	-1.127776	-0.977873	2.309698
C	0.237898	-0.844394	2.910124
C	-2.260976	-0.587692	3.207205
C	-1.285797	2.501948	-0.291319
C	0.149677	2.530486	-0.723601
C	1.076562	1.684153	-0.122132
C	0.568370	3.419071	-1.707019
C	2.402752	1.720461	-0.525824
C	1.903136	3.462256	-2.085575
C	2.826263	2.606498	-1.506694
C	3.135232	-0.407419	0.216266
C	2.384355	-1.153516	-0.684745
C	3.750289	-1.020990	1.300179
C	2.243991	-2.519487	-0.481746
C	3.609004	-2.388335	1.483135
C	2.849662	-3.143887	0.599801
H	-3.249159	-2.347044	0.930209
H	-4.492371	-0.602051	-0.091920
H	-4.196920	-2.186170	-2.606862
H	-4.636339	-2.745968	-0.994802
H	-3.324362	-3.530277	-1.870824
H	-0.813640	-0.780982	-1.554943
H	-1.951269	-0.817425	-2.895016
H	-1.214684	-2.306861	-2.319478
H	-0.408147	-1.666589	0.482763
H	0.328879	-1.447926	3.817633
H	0.439193	0.188185	3.208371
H	1.023367	-1.157028	2.222189
H	-2.113237	0.422684	3.596886
H	-2.309994	-1.246442	4.078542
H	-3.231828	-0.615165	2.715513
H	-1.382629	2.807182	0.753830
H	-1.880741	3.187849	-0.897712
H	0.765032	1.001635	0.660797
H	-0.148747	4.079024	-2.179311
H	2.225335	4.156933	-2.850239
H	3.866166	2.625301	-1.807500
H	1.915243	-0.687017	-1.541780
H	4.334098	-0.428951	1.994112
H	1.658277	-3.098018	-1.184702
H	4.088033	-2.861580	2.330629
H	2.734248	-4.209167	0.749914

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	1.432045
O1	C10	1.325009
O2	C10	1.211542
O3	C18	1.368259
O3	C21	1.366397
C4	C8	1.509504
C4	C7	1.512514
C4	C5	1.491377
C4	C6	1.515107
C5	C9	1.484772
C5	H27	1.087077
C5	C6	1.533072
C6	H28	1.084071
C6	C10	1.474025
C7	H30	1.090794
C7	H29	1.092049
C7	H31	1.091993
C8	H33	1.091663
C8	H34	1.092200
C8	H32	1.086203
C9	C11	1.335810
C9	H35	1.086345
C11	C13	1.497298
C11	C12	1.497796
C12	H38	1.089934
C12	H36	1.093664
C12	H37	1.093476
C13	H39	1.092949
C13	H41	1.088609
C13	H40	1.093427
C14	H43	1.091848
C14	H42	1.093106
C14	C15	1.499422
C15	C17	1.389963
C15	C16	1.391819
C16	C18	1.386746
C16	H44	1.084371
C17	H45	1.082984
C17	C19	1.388081
C18	C20	1.387995
C19	H46	1.082173
C19	C20	1.385492
C20	H47	1.082699
C21	C23	1.389112
C21	C22	1.390071
C22	C24	1.388088
C22	H48	1.082680
C23	H49	1.082999
C23	C25	1.386747
C24	H50	1.082546
C24	C26	1.387969
C25	H51	1.082440
C25	C26	1.388430
C26	H52	1.081978

Solvation input


CPCM Dielectric	-0.02505586Eh
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	-1117.86459076	Eh
Nuclear Repulsion	2386.43290037	Eh
Electronic Energy	-3504.29749114	Eh
One Electron Energy	-6261.87031808	Eh
Two Electron Energy	2757.57282694	Eh
Potential Energy	-2230.67149349	Eh
Kinetic Energy	1112.80690273	Eh
Virial Ratio	2.00454498
Dispersion correction	-0.031133710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.25918	11.82727	0.56808
y	-13.86883	12.97228	-0.89656
z	4.02011	-4.34119	-0.32108
μ [Debye]			2.81856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86459076	Eh
Final Single Point Energy	-1117.89572447
CPCM Dielectric	-0.02505586	Eh
Nuclear Repulsion	2386.43290037	Eh
Dispersion correction	-0.031133710	Eh

Report data

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