Phenothrin_RS_CONF760_octanol

Title:	Phenothrin_RS_CONF760_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462311
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_CONF760_octanol
O	-1.627443	1.594369	-0.727749
O	-1.620293	0.646558	1.292229
O	4.100409	-0.181621	-0.101698
C	-4.245999	-0.709147	0.210191
C	-4.721638	0.476268	0.991487
C	-3.618750	0.650433	-0.052042
C	-5.147733	-1.211862	-0.891870
C	-3.464129	-1.813326	0.876865
C	-4.498416	0.640685	2.440118
C	-2.214242	0.940236	0.282841
C	-5.400367	1.079844	3.326331
C	-5.042856	1.192295	4.778901
C	-6.804270	1.495183	3.007325
C	-0.241860	1.887570	-0.610908
C	0.639717	0.682412	-0.802247
C	1.962271	0.762759	-0.377056
C	0.199008	-0.468982	-1.443738
C	2.825983	-0.299465	-0.586772
C	1.072416	-1.531653	-1.636598
C	2.388770	-1.460944	-1.212258
C	5.158716	-0.526170	-0.895985
C	6.256637	-1.100852	-0.270164
C	5.176928	-0.270187	-2.262283
C	7.380915	-1.418346	-1.018454
C	6.305149	-0.601960	-2.998856
C	7.409514	-1.177348	-2.385316
H	-5.659362	0.886729	0.634257
H	-3.942925	1.125053	-0.970815
H	-4.570305	-1.712432	-1.672202
H	-5.708387	-0.402334	-1.361198
H	-5.869896	-1.931543	-0.500288
H	-2.799599	-2.299023	0.159068
H	-4.155160	-2.573037	1.247840
H	-2.858286	-1.489723	1.718404
H	-3.521790	0.374474	2.824327
H	-5.190625	2.213302	5.141313
H	-4.006600	0.914636	4.972001
H	-5.682448	0.552222	5.393256
H	-6.953916	2.552931	3.240480
H	-7.515910	0.942389	3.626323
H	-7.090299	1.343131	1.968333
H	-0.024268	2.376462	0.341606
H	-0.046078	2.616035	-1.399280
H	2.323990	1.654211	0.123278
H	-0.820429	-0.555355	-1.796723
H	0.719787	-2.431306	-2.124308
H	3.058466	-2.298890	-1.360109
H	6.230109	-1.293629	0.795138
H	4.327946	0.188937	-2.753242
H	8.235746	-1.865275	-0.527325
H	6.318486	-0.400602	-4.062366
H	8.286029	-1.431242	-2.966739

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	1.339222
O1	C14	1.421077
O2	C10	1.207430
O3	C21	1.367340
O3	C18	1.368702
C4	C6	1.520087
C4	C8	1.508306
C4	C7	1.510094
C4	C5	1.497286
C5	C6	1.528283
C5	C9	1.474921
C5	H27	1.084167
C6	H28	1.083742
C6	C10	1.472676
C7	H29	1.092205
C7	H30	1.090842
C7	H31	1.092152
C8	H33	1.091928
C8	H34	1.086256
C8	H32	1.092124
C9	H35	1.082720
C9	C11	1.338563
C11	C12	1.500140
C11	C13	1.498404
C12	H36	1.093450
C12	H37	1.090050
C12	H38	1.093711
C13	H39	1.093429
C13	H41	1.088318
C13	H40	1.093239
C14	H42	1.092540
C14	C15	1.505388
C14	H43	1.091111
C15	C17	1.389764
C15	C16	1.391543
C16	H44	1.084371
C16	C18	1.385027
C17	C19	1.388995
C17	H45	1.082271
C18	C20	1.389756
C19	H46	1.082397
C19	C20	1.384865
C20	H47	1.082823
C21	C23	1.390190
C21	C22	1.388287
C22	C24	1.387350
C22	H48	1.082929
C23	H49	1.082869
C23	C25	1.387622
C24	H50	1.082446
C24	C26	1.388240
C25	C26	1.388209
C25	H51	1.082486
C26	H52	1.082032

Solvation input


CPCM Dielectric	-0.02634037Eh
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	-1117.86745784	Eh
Nuclear Repulsion	2156.33774512	Eh
Electronic Energy	-3274.20520296	Eh
One Electron Energy	-5802.52003305	Eh
Two Electron Energy	2528.31483009	Eh
Potential Energy	-2230.66066891	Eh
Kinetic Energy	1112.79321107	Eh
Virial Ratio	2.00455992
Dispersion correction	-0.023285353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.12963	33.31417	-0.81545
y	-2.49142	2.48570	-0.00572
z	10.05101	-11.29857	-1.24756
μ [Debye]			3.78840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86745784	Eh
Final Single Point Energy	-1117.8907432
CPCM Dielectric	-0.02634037	Eh
Nuclear Repulsion	2156.33774512	Eh
Dispersion correction	-0.023285353	Eh

Report data

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