Phenothrin_RS_CONF8_octanol

Title:	Phenothrin_RS_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416866
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF8_octanol
O	-1.786916	2.050432	-0.221599
O	-2.193889	0.467384	-1.749782
O	3.145577	0.900179	-0.454946
C	-3.407877	-1.180329	0.584259
C	-1.938030	-1.411937	0.761014
C	-2.475398	0.011247	0.594914
C	-4.274260	-1.314055	1.814386
C	-4.101584	-1.637720	-0.674771
C	-1.097898	-2.072169	-0.262111
C	-2.157682	0.820042	-0.595497
C	-0.497560	-3.258197	-0.115133
C	0.323364	-3.843587	-1.224141
C	-0.602322	-4.120437	1.105271
C	-1.278396	2.958660	-1.193916
C	0.226092	3.008386	-1.153596
C	0.978011	1.890524	-0.813665
C	0.874622	4.195871	-1.479462
C	2.363504	1.975380	-0.769489
C	2.259691	4.258791	-1.463879
C	3.015007	3.155242	-1.097219
C	2.742768	-0.009950	0.483798
C	2.084526	0.360932	1.651219
C	3.079159	-1.337385	0.255153
C	1.753188	-0.613229	2.581536
C	2.757526	-2.297554	1.203773
C	2.086133	-1.943791	2.365827
H	-1.635326	-1.606708	1.785070
H	-2.478429	0.589655	1.511303
H	-4.565518	-2.355306	1.967484
H	-5.188881	-0.725293	1.715378
H	-3.759890	-0.978801	2.716192
H	-3.455611	-1.680898	-1.546754
H	-4.945496	-0.987847	-0.914319
H	-4.499611	-2.642291	-0.516873
H	-0.970074	-1.567256	-1.212394
H	-0.085666	-4.804287	-1.549591
H	1.346807	-4.041782	-0.894650
H	0.371204	-3.187717	-2.093462
H	-1.204536	-5.008254	0.891009
H	-1.054571	-3.620712	1.960216
H	0.380736	-4.485424	1.411381
H	-1.689972	3.936273	-0.942034
H	-1.632211	2.704098	-2.194797
H	0.503013	0.948261	-0.573642
H	0.296713	5.074595	-1.739086
H	2.759666	5.184502	-1.717880
H	4.095841	3.207908	-1.063180
H	1.832251	1.396179	1.843143
H	3.595239	-1.613855	-0.655939
H	1.237225	-0.322364	3.487643
H	3.027444	-3.330497	1.025159
H	1.828625	-2.696323	3.099278

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	1.338330
O1	C14	1.424384
O2	C10	1.207498
O3	C21	1.368148
O3	C18	1.366248
C4	C7	1.510535
C4	C6	1.513104
C4	C5	1.498444
C4	C8	1.508507
C5	H27	1.085475
C5	C9	1.479362
C5	C6	1.530296
C6	H28	1.083667
C6	C10	1.473829
C7	H30	1.092234
C7	H31	1.090975
C7	H29	1.092005
C8	H32	1.086048
C8	H34	1.092026
C8	H33	1.091744
C9	C11	1.337412
C9	H35	1.083658
C11	C13	1.497938
C11	C12	1.498832
C12	H38	1.090034
C12	H37	1.093289
C12	H36	1.093695
C13	H39	1.093978
C13	H40	1.088662
C13	H41	1.092393
C14	C15	1.505849
C14	H42	1.090214
C14	H43	1.091673
C15	C16	1.389443
C15	C17	1.391726
C16	H44	1.082171
C16	C18	1.388792
C17	C19	1.386585
C17	H45	1.083300
C18	C20	1.387061
C19	H46	1.082327
C19	C20	1.386637
C20	H47	1.082652
C21	C22	1.390578
C21	C23	1.388352
C22	H48	1.082688
C22	C24	1.387179
C23	C25	1.387535
C23	H49	1.082988
C24	C26	1.388444
C24	H50	1.082520
C25	C26	1.387907
C25	H51	1.082465
C26	H52	1.081927

Solvation input


CPCM Dielectric	-0.02546018Eh
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	-1117.86564140	Eh
Nuclear Repulsion	2367.69644855	Eh
Electronic Energy	-3485.56208994	Eh
One Electron Energy	-6225.26387259	Eh
Two Electron Energy	2739.70178265	Eh
Potential Energy	-2230.65809835	Eh
Kinetic Energy	1112.79245695	Eh
Virial Ratio	2.00455897
Dispersion correction	-0.029233129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.14406	14.74476	-0.39931
y	-21.37468	21.40209	0.02741
z	5.56091	-4.32927	1.23164
μ [Debye]			3.29174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8656414	Eh
Final Single Point Energy	-1117.89487452
CPCM Dielectric	-0.02546018	Eh
Nuclear Repulsion	2367.69644855	Eh
Dispersion correction	-0.029233129	Eh

Report data

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