Phenothrin_RS_CONF317_water

Title:	Phenothrin_RS_CONF317_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462408
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_CONF317_water
O	-1.423150	1.274423	0.136138
O	-1.260498	0.914079	-2.057220
O	3.563532	0.717446	-0.384390
C	-1.593066	-1.755495	0.473838
C	-2.999668	-1.265857	0.365003
C	-1.987038	-0.869976	-0.700878
C	-1.352021	-3.202511	0.112379
C	-0.671164	-1.274827	1.566639
C	-3.627024	-0.287433	1.291036
C	-1.524313	0.507342	-0.945361
C	-3.974044	-0.558275	2.551581
C	-4.670685	0.461572	3.399736
C	-3.725105	-1.875297	3.219600
C	-0.956030	2.613268	-0.031683
C	0.478966	2.687048	-0.474853
C	1.368095	1.665540	-0.173762
C	0.924445	3.799285	-1.182506
C	2.674570	1.732904	-0.634282
C	2.247983	3.878437	-1.589116
C	3.130711	2.838133	-1.334754
C	3.144782	-0.581165	-0.541358
C	3.664848	-1.521194	0.336705
C	2.276175	-0.964942	-1.558139
C	3.322143	-2.858243	0.188944
C	1.938348	-2.303803	-1.688685
C	2.455973	-3.255918	-0.819399
H	-3.696786	-2.009789	-0.014511
H	-2.090750	-1.398119	-1.641283
H	-2.017970	-3.541440	-0.682010
H	-1.519606	-3.840965	0.982485
H	-0.324951	-3.359618	-0.220797
H	0.364952	-1.268004	1.219174
H	-0.722275	-1.967780	2.408568
H	-0.909775	-0.286538	1.947804
H	-3.885998	0.686680	0.888995
H	-4.822291	1.402004	2.870155
H	-4.099277	0.672365	4.307106
H	-5.647305	0.097130	3.728060
H	-3.111946	-1.747099	4.114855
H	-3.232395	-2.599998	2.573794
H	-4.668573	-2.314012	3.554753
H	-1.076017	3.067226	0.952125
H	-1.599784	3.158663	-0.724700
H	1.045381	0.802457	0.395640
H	0.234700	4.598116	-1.425204
H	2.591434	4.744859	-2.138661
H	4.154822	2.879365	-1.682436
H	4.336842	-1.208443	1.125760
H	1.866049	-0.236996	-2.246617
H	3.731324	-3.588669	0.874441
H	1.263804	-2.601701	-2.480775
H	2.185289	-4.297463	-0.929208

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	1.427890
O1	C10	1.329770
O2	C10	1.212957
O3	C21	1.373456
O3	C18	1.372536
C4	C6	1.522930
C4	C7	1.510831
C4	C5	1.493359
C4	C8	1.508363
C5	C9	1.486077
C5	H27	1.087860
C5	C6	1.522578
C6	H28	1.083537
C6	C10	1.473394
C7	H29	1.090603
C7	H30	1.092150
C7	H31	1.091129
C8	H33	1.091623
C8	H32	1.092847
C8	H34	1.085789
C9	H35	1.085173
C9	C11	1.335197
C11	C13	1.497587
C11	C12	1.498253
C12	H37	1.092823
C12	H36	1.089887
C12	H38	1.092887
C13	H40	1.088586
C13	H41	1.093129
C13	H39	1.092648
C14	H42	1.090116
C14	H43	1.091855
C14	C15	1.503681
C15	C17	1.391508
C15	C16	1.387330
C16	C18	1.386901
C16	H44	1.083178
C17	C19	1.386849
C17	H45	1.082950
C18	C20	1.385733
C19	H46	1.081964
C19	C20	1.387855
C20	H47	1.082306
C21	C23	1.391261
C21	C22	1.387486
C22	C24	1.388157
C22	H48	1.082588
C23	C25	1.386982
C23	H49	1.082641
C24	H50	1.082062
C24	C26	1.387498
C25	H51	1.082201
C25	C26	1.389286
C26	H52	1.081732

Solvation input


CPCM Dielectric	-0.03161653Eh
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	-1117.84966335	Eh
Nuclear Repulsion	2370.24091768	Eh
Electronic Energy	-3488.09058103	Eh
One Electron Energy	-6230.21445616	Eh
Two Electron Energy	2742.12387513	Eh
Potential Energy	-2230.65639463	Eh
Kinetic Energy	1112.80673128	Eh
Virial Ratio	2.00453172
Dispersion correction	-0.030329622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.21737	19.30918	-0.90819
y	-13.48342	12.91923	-0.56419
z	16.41621	-14.98743	1.42878
μ [Debye]			4.53589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84966335	Eh
Final Single Point Energy	-1117.87999297
CPCM Dielectric	-0.03161653	Eh
Nuclear Repulsion	2370.24091768	Eh
Dispersion correction	-0.030329622	Eh

Report data

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