Phenothrin_RS_CONF467_octanol

Title:	Phenothrin_RS_CONF467_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405959
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_CONF467_octanol
O	-1.793518	0.474109	-1.801598
O	-1.597436	-1.154829	-0.292171
O	3.698744	-0.166896	0.455430
C	-4.660133	-0.907068	0.109969
C	-4.167175	0.268831	0.897141
C	-3.673993	0.039127	-0.537889
C	-6.066085	-0.816449	-0.436514
C	-4.280526	-2.313231	0.505332
C	-3.267449	0.146111	2.058971
C	-2.270892	-0.306749	-0.826698
C	-3.396823	0.786722	3.226663
C	-2.392160	0.576483	4.320245
C	-4.497313	1.740681	3.578783
C	-0.422041	0.310929	-2.157511
C	0.517198	0.794940	-1.087235
C	1.670998	0.072773	-0.815698
C	0.261694	1.972838	-0.388993
C	2.573415	0.541034	0.131460
C	1.157178	2.414686	0.571597
C	2.323364	1.708878	0.833130
C	4.529344	-0.621525	-0.529379
C	5.221223	-1.797662	-0.269787
C	4.733602	0.070200	-1.717585
C	6.121412	-2.282941	-1.206423
C	5.630328	-0.433908	-2.649271
C	6.327003	-1.608624	-2.402373
H	-4.865359	1.096829	0.947193
H	-4.099908	0.723962	-1.262032
H	-6.328886	0.202050	-0.726111
H	-6.791214	-1.146227	0.310385
H	-6.184261	-1.452485	-1.316501
H	-3.338047	-2.389630	1.038750
H	-4.220245	-2.961408	-0.371041
H	-5.055597	-2.720060	1.158115
H	-2.421101	-0.522986	1.958214
H	-2.865174	0.171031	5.218922
H	-1.930998	1.522908	4.616049
H	-1.595049	-0.104987	4.022995
H	-5.000382	1.419272	4.494500
H	-5.259726	1.846376	2.809665
H	-4.093643	2.735340	3.786349
H	-0.303368	0.909934	-3.061266
H	-0.209566	-0.727018	-2.422897
H	1.861054	-0.857734	-1.338794
H	-0.633960	2.547909	-0.587749
H	0.954646	3.327212	1.117258
H	3.028670	2.057701	1.576839
H	5.056393	-2.325602	0.661329
H	4.209664	0.995486	-1.921503
H	6.658969	-3.199428	-0.999352
H	5.787324	0.106406	-3.574069
H	7.025410	-1.993273	-3.133812

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	1.337182
O1	C14	1.426272
O2	C10	1.207684
O3	C21	1.366174
O3	C18	1.368388
C4	C8	1.509208
C4	C6	1.512441
C4	C7	1.511144
C4	C5	1.498461
C5	H27	1.084226
C5	C9	1.474590
C5	C6	1.534700
C6	C10	1.473680
C6	H28	1.083875
C7	H31	1.092193
C7	H30	1.091982
C7	H29	1.090995
C8	H32	1.085651
C8	H34	1.091957
C8	H33	1.091694
C9	H35	1.083581
C9	C11	1.338142
C11	C12	1.499823
C11	C13	1.498367
C12	H38	1.090021
C12	H36	1.093505
C12	H37	1.093568
C13	H41	1.093334
C13	H39	1.093124
C13	H40	1.088112
C14	C15	1.503970
C14	H42	1.090717
C14	H43	1.092204
C15	C16	1.387988
C15	C17	1.392935
C16	C18	1.389508
C16	H44	1.084248
C17	C19	1.385588
C17	H45	1.082777
C18	C20	1.385181
C19	C20	1.388004
C19	H46	1.082344
C20	H47	1.082699
C21	C22	1.389022
C21	C23	1.389978
C22	C24	1.386767
C22	H48	1.082990
C23	C25	1.387905
C23	H49	1.082704
C24	H50	1.082495
C24	C26	1.388261
C25	C26	1.387902
C25	H51	1.082515
C26	H52	1.082003

Solvation input


CPCM Dielectric	-0.02607834Eh
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	-1117.86733685	Eh
Nuclear Repulsion	2212.32290448	Eh
Electronic Energy	-3330.19024132	Eh
One Electron Energy	-5914.77093944	Eh
Two Electron Energy	2584.58069812	Eh
Potential Energy	-2230.67091381	Eh
Kinetic Energy	1112.80357697	Eh
Virial Ratio	2.00455045
Dispersion correction	-0.023629915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.56042	27.73777	-0.82265
y	-0.00603	0.89544	0.88941
z	12.07564	-12.77798	-0.70234
μ [Debye]			3.55951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86733685	Eh
Final Single Point Energy	-1117.89096676
CPCM Dielectric	-0.02607834	Eh
Nuclear Repulsion	2212.32290448	Eh
Dispersion correction	-0.023629915	Eh

Report data

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