Phenothrin_RS_CONF676_octanol

Title:	Phenothrin_RS_CONF676_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410064
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_CONF676_octanol
O	-0.820201	1.231737	1.899700
O	-2.258892	1.772630	0.286004
O	2.962461	0.003414	-1.430843
C	-4.011707	-0.553605	1.356075
C	-3.031431	-1.278903	0.486753
C	-2.533953	-0.270539	1.527877
C	-4.635099	-1.340405	2.485847
C	-4.955140	0.464399	0.763463
C	-2.898715	-1.044568	-0.964835
C	-1.899879	1.003795	1.145585
C	-2.906234	-1.992374	-1.909355
C	-2.731079	-1.630471	-3.354140
C	-3.075461	-3.460060	-1.657857
C	-0.058675	2.406759	1.615371
C	0.701134	2.301261	0.322022
C	1.483025	1.178096	0.069788
C	0.643076	3.326032	-0.614367
C	2.209774	1.097684	-1.110021
C	1.371666	3.232070	-1.791796
C	2.160200	2.121993	-2.046541
C	3.647049	-0.667278	-0.453535
C	4.408286	0.001429	0.497911
C	3.603454	-2.053488	-0.479682
C	5.120920	-0.733879	1.433411
C	4.331991	-2.776543	0.454774
C	5.086364	-2.122335	1.418530
H	-2.830508	-2.297973	0.798584
H	-2.077924	-0.726339	2.399027
H	-3.946838	-2.078519	2.900441
H	-5.522974	-1.873436	2.139482
H	-4.941968	-0.679397	3.299315
H	-5.210122	1.230765	1.498012
H	-5.883632	-0.034524	0.478243
H	-4.572507	0.965534	-0.120436
H	-2.778814	-0.019179	-1.293955
H	-2.577300	-0.560799	-3.496857
H	-3.602300	-1.927718	-3.944269
H	-1.873875	-2.153343	-3.787637
H	-3.323957	-3.708133	-0.627786
H	-2.166153	-4.006969	-1.922391
H	-3.869650	-3.864274	-2.290882
H	0.630860	2.491489	2.455702
H	-0.696524	3.292789	1.620749
H	1.522617	0.371065	0.792219
H	0.024777	4.195003	-0.426789
H	1.324687	4.030311	-2.521264
H	2.731044	2.044743	-2.963397
H	4.450246	1.083505	0.511356
H	3.008641	-2.560543	-1.229191
H	5.712115	-0.213453	2.175963
H	4.300288	-3.858232	0.431008
H	5.647240	-2.689011	2.150084

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	1.428790
O1	C10	1.336545
O2	C10	1.207840
O3	C21	1.368802
O3	C18	1.366342
C4	C6	1.514397
C4	C8	1.509168
C4	C7	1.511310
C4	C5	1.497571
C5	C9	1.476358
C5	H27	1.084487
C5	C6	1.532391
C6	C10	1.473813
C6	H28	1.083798
C7	H30	1.091977
C7	H29	1.091056
C7	H31	1.092168
C8	H34	1.085736
C8	H33	1.091958
C8	H32	1.091739
C9	H35	1.083568
C9	C11	1.338100
C11	C13	1.498663
C11	C12	1.499686
C12	H38	1.093670
C12	H37	1.093451
C12	H36	1.090052
C13	H39	1.088272
C13	H41	1.093090
C13	H40	1.093585
C14	H42	1.090318
C14	H43	1.091755
C14	C15	1.503726
C15	C16	1.391573
C15	C17	1.389371
C16	C18	1.388013
C16	H44	1.083870
C17	H45	1.082862
C17	C19	1.387808
C18	C20	1.388789
C19	C20	1.385262
C19	H46	1.082367
C20	H47	1.082800
C21	C22	1.389928
C21	C23	1.387142
C22	H48	1.082973
C22	C24	1.386970
C23	H49	1.082899
C23	C25	1.388086
C24	H50	1.082469
C24	C26	1.388966
C25	H51	1.082414
C25	C26	1.387765
C26	H52	1.082070

Solvation input


CPCM Dielectric	-0.02548154Eh
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	-1117.86709464	Eh
Nuclear Repulsion	2256.31092820	Eh
Electronic Energy	-3374.17802284	Eh
One Electron Energy	-6002.79444256	Eh
Two Electron Energy	2628.61641972	Eh
Potential Energy	-2230.66851284	Eh
Kinetic Energy	1112.80141820	Eh
Virial Ratio	2.00455218
Dispersion correction	-0.023690874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.59003	24.80101	0.21098
y	-12.73052	12.06595	-0.66457
z	-1.00289	2.06450	1.06161
μ [Debye]			3.22837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86709464	Eh
Final Single Point Energy	-1117.89078551
CPCM Dielectric	-0.02548154	Eh
Nuclear Repulsion	2256.3109282	Eh
Dispersion correction	-0.023690874	Eh

Report data

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