Phenothrin_RR_CONF113_octanol

Title:	Phenothrin_RR_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410679
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_RR_CONF113_octanol
O	0.457090	-2.847221	0.171367
O	-0.214471	-1.286598	1.625379
O	2.794474	2.197837	0.099188
C	-3.099762	-1.999798	0.659299
C	-2.571566	-0.871006	-0.153851
C	-1.741799	-2.142657	-0.004355
C	-4.180868	-2.876620	0.073164
C	-3.218296	-1.838229	2.155001
C	-3.128485	-0.485210	-1.475359
C	-0.457398	-2.033447	0.705766
C	-2.425010	0.055392	-2.474636
C	-3.081778	0.463057	-3.758045
C	-0.948494	0.303257	-2.410782
C	1.837670	-2.604916	0.488028
C	2.308775	-1.412430	-0.294353
C	2.400867	-0.165110	0.309131
C	2.556718	-1.536164	-1.659854
C	2.696909	0.953335	-0.459802
C	2.885968	-0.418943	-2.410381
C	2.940627	0.836220	-1.819076
C	1.831941	2.628040	0.970630
C	0.495077	2.265214	0.850165
C	2.238664	3.500786	1.970997
C	-0.429728	2.775675	1.749937
C	1.300300	4.010400	2.856574
C	-0.035873	3.647932	2.755222
H	-2.181476	-0.044099	0.435964
H	-1.720352	-2.794815	-0.869857
H	-5.167173	-2.439457	0.242905
H	-4.172419	-3.860634	0.546030
H	-4.064892	-3.028255	-1.000372
H	-3.060179	-2.789085	2.668089
H	-4.224790	-1.496012	2.404817
H	-2.518750	-1.113961	2.565222
H	-4.197339	-0.624059	-1.614723
H	-2.939455	1.529997	-3.949834
H	-4.153283	0.262720	-3.755629
H	-2.641707	-0.063703	-4.609021
H	-0.491058	-0.043212	-1.485369
H	-0.729704	1.369864	-2.513256
H	-0.439791	-0.193403	-3.241542
H	2.357063	-3.511339	0.180670
H	1.983426	-2.477364	1.561212
H	2.224782	-0.064526	1.372775
H	2.492155	-2.507168	-2.135895
H	3.085399	-0.517824	-3.469555
H	3.176141	1.715287	-2.405790
H	0.167032	1.596609	0.064513
H	3.282096	3.778823	2.052714
H	-1.469529	2.489485	1.654950
H	1.621312	4.689909	3.635621
H	-0.763606	4.041402	3.452673

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	1.437006
O1	C10	1.335702
O2	C10	1.209332
O3	C18	1.367762
O3	C21	1.367829
C4	C8	1.509066
C4	C5	1.488078
C4	C7	1.510351
C4	C6	1.518193
C5	C6	1.525765
C5	H27	1.088038
C5	C9	1.485052
C6	H28	1.083911
C6	C10	1.471694
C7	H30	1.091768
C7	H29	1.092118
C7	H31	1.090378
C8	H32	1.091965
C8	H33	1.092040
C8	H34	1.087295
C9	H35	1.086807
C9	C11	1.336294
C11	C13	1.498537
C11	C12	1.498223
C12	H38	1.093297
C12	H36	1.093343
C12	H37	1.090075
C13	H41	1.093440
C13	H39	1.088888
C13	H40	1.093627
C14	H42	1.088963
C14	H43	1.090522
C14	C15	1.502026
C15	C17	1.393334
C15	C16	1.388698
C16	H44	1.082803
C16	C18	1.389179
C17	C19	1.385597
C17	H45	1.083343
C18	C20	1.385908
C19	C20	1.388547
C19	H46	1.082312
C20	H47	1.082801
C21	C22	1.390453
C21	C23	1.388468
C22	C24	1.387597
C22	H48	1.082541
C23	H49	1.082928
C23	C25	1.387256
C24	C26	1.388003
C24	H50	1.082642
C25	H51	1.082449
C25	C26	1.388169
C26	H52	1.082059

Solvation input


CPCM Dielectric	-0.02387551Eh
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	-1117.86660270	Eh
Nuclear Repulsion	2361.59950130	Eh
Electronic Energy	-3479.46610400	Eh
One Electron Energy	-6212.99932138	Eh
Two Electron Energy	2733.53321738	Eh
Potential Energy	-2230.67428930	Eh
Kinetic Energy	1112.80768661	Eh
Virial Ratio	2.00454608
Dispersion correction	-0.029272845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.11763	22.61697	-0.50066
y	-5.71692	5.07193	-0.64499
z	-8.06185	7.09838	-0.96347
μ [Debye]			3.21007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8666027	Eh
Final Single Point Energy	-1117.89587554
CPCM Dielectric	-0.02387551	Eh
Nuclear Repulsion	2361.5995013	Eh
Dispersion correction	-0.029272845	Eh

Report data

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