Phenothrin_RS_CONF244_water

Title:	Phenothrin_RS_CONF244_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405835
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_CONF244_water
O	-2.441872	1.826126	-1.387099
O	-1.823293	-0.314697	-1.507847
O	3.204870	0.370014	-1.414184
C	-4.462639	-1.022733	-0.067659
C	-3.584505	-0.522800	1.027733
C	-3.770926	0.310128	-0.255035
C	-5.953253	-0.912242	0.158971
C	-4.095961	-2.242549	-0.877543
C	-2.276745	-1.130914	1.366491
C	-2.597935	0.526094	-1.111604
C	-1.380404	-0.568201	2.183042
C	-0.099405	-1.259071	2.535331
C	-1.585463	0.771096	2.825619
C	-1.249671	2.207650	-2.083773
C	-0.026021	2.029059	-1.229302
C	1.039475	1.262795	-1.685153
C	0.039678	2.613804	0.031869
C	2.164211	1.097389	-0.891418
C	1.166967	2.433963	0.819944
C	2.238518	1.677913	0.367481
C	3.844044	-0.539392	-0.606015
C	3.136986	-1.401955	0.223036
C	5.227039	-0.602368	-0.683280
C	3.833785	-2.326486	0.987408
C	5.910205	-1.539237	0.080188
C	5.219462	-2.399209	0.922549
H	-4.108314	-0.078766	1.868835
H	-4.400591	1.184361	-0.139343
H	-6.212298	-0.034093	0.751953
H	-6.325646	-1.791847	0.687510
H	-6.487942	-0.844002	-0.790306
H	-4.528198	-2.179323	-1.877582
H	-4.515097	-3.128845	-0.397413
H	-3.028831	-2.406311	-0.988944
H	-2.050854	-2.107474	0.950268
H	0.761817	-0.665061	2.216681
H	-0.021331	-2.245178	2.077781
H	-0.004631	-1.379992	3.617823
H	-0.645100	1.320904	2.888480
H	-1.946246	0.656335	3.851832
H	-2.301648	1.395346	2.292924
H	-1.401391	3.259599	-2.323378
H	-1.158486	1.662327	-3.024864
H	0.992535	0.786783	-2.657380
H	-0.783985	3.210449	0.403634
H	1.219189	2.894064	1.797861
H	3.116110	1.552116	0.988594
H	2.055908	-1.362269	0.273599
H	5.763991	0.074386	-1.335615
H	3.284808	-2.997278	1.635451
H	6.989414	-1.587501	0.019500
H	5.755584	-3.122994	1.521560

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	1.338035
O1	C14	1.432571
O2	C10	1.209962
O3	C21	1.374300
O3	C18	1.373073
C4	C7	1.511787
C4	C5	1.490280
C4	C8	1.509409
C4	C6	1.513306
C5	H27	1.085815
C5	C9	1.481484
C5	C6	1.540784
C6	H28	1.083580
C6	C10	1.468421
C7	H30	1.091666
C7	H31	1.091639
C7	H29	1.090815
C8	H34	1.085355
C8	H32	1.091286
C8	H33	1.091659
C9	C11	1.336723
C9	H35	1.085328
C11	C13	1.499557
C11	C12	1.497454
C12	H38	1.093340
C12	H37	1.089887
C12	H36	1.093659
C13	H39	1.091111
C13	H40	1.093822
C13	H41	1.089208
C14	H42	1.089507
C14	H43	1.091487
C14	C15	1.503108
C15	C16	1.389332
C15	C17	1.391688
C16	C18	1.386508
C16	H44	1.083520
C17	C19	1.387150
C17	H45	1.082874
C18	C20	1.388293
C19	H46	1.082008
C19	C20	1.387284
C20	H47	1.082485
C21	C23	1.386582
C21	C22	1.389702
C22	H48	1.082987
C22	C24	1.387282
C23	H49	1.082522
C23	C25	1.388280
C24	C26	1.389099
C24	H50	1.082265
C25	C26	1.387894
C25	H51	1.081991
C26	H52	1.081714

Solvation input


CPCM Dielectric	-0.03202591Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.85238474	Eh
Nuclear Repulsion	2324.48010056	Eh
Electronic Energy	-3442.33248529	Eh
One Electron Energy	-6139.48226014	Eh
Two Electron Energy	2697.14977484	Eh
Potential Energy	-2230.65880528	Eh
Kinetic Energy	1112.80642054	Eh
Virial Ratio	2.00453445
Dispersion correction	-0.028528235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.46698	17.81146	-0.65552
y	-7.66968	8.35682	0.68714
z	13.77992	-12.49179	1.28813
μ [Debye]			4.06778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85238474	Eh
Final Single Point Energy	-1117.88091297
CPCM Dielectric	-0.03202591	Eh
Nuclear Repulsion	2324.48010056	Eh
Dispersion correction	-0.028528235	Eh

Report data

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