Phenothrin_RS_CONF503_octanol

Title:	Phenothrin_RS_CONF503_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410094
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_CONF503_octanol
O	-1.095413	1.897341	0.767250
O	-1.238534	-0.328703	0.799335
O	3.350591	-0.835125	-2.102708
C	-4.166835	0.216840	-0.172420
C	-4.280981	0.089925	1.314162
C	-3.228392	1.022115	0.710055
C	-5.229472	1.031152	-0.872285
C	-3.656299	-0.923455	-1.017879
C	-3.937888	-1.134439	2.061470
C	-1.782158	0.749287	0.765119
C	-4.563600	-1.582484	3.156631
C	-4.107445	-2.842781	3.830689
C	-5.724024	-0.912898	3.829026
C	0.327587	1.811245	0.713596
C	0.819999	1.374465	-0.638528
C	1.863752	0.463896	-0.726911
C	0.257444	1.893827	-1.802233
C	2.352567	0.091073	-1.973655
C	0.737919	1.494543	-3.039139
C	1.793226	0.598397	-3.135294
C	4.464816	-0.742216	-1.314196
C	5.078425	0.475488	-1.044358
C	5.003017	-1.927823	-0.833996
C	6.237051	0.494997	-0.281264
C	6.168122	-1.893298	-0.081197
C	6.786889	-0.684011	0.204055
H	-5.099668	0.658968	1.740150
H	-3.467491	2.076681	0.783176
H	-6.090667	0.406958	-1.119855
H	-4.847782	1.454412	-1.803920
H	-5.586077	1.856516	-0.254283
H	-4.496865	-1.545865	-1.331208
H	-2.943562	-1.571054	-0.515862
H	-3.176373	-0.543276	-1.922017
H	-3.109372	-1.724917	1.691154
H	-4.896907	-3.599397	3.830039
H	-3.860420	-2.658473	4.879993
H	-3.228423	-3.274039	3.351483
H	-6.181819	-0.120064	3.241952
H	-5.419694	-0.480530	4.785693
H	-6.504635	-1.641844	4.057721
H	0.711076	1.157926	1.500077
H	0.670666	2.823267	0.931929
H	2.287041	0.040299	0.176905
H	-0.555988	2.606512	-1.749411
H	0.297080	1.894658	-3.942973
H	2.176122	0.293361	-4.100967
H	4.667429	1.401199	-1.427847
H	4.514848	-2.869292	-1.053318
H	6.715125	1.443355	-0.071730
H	6.587197	-2.819440	0.290687
H	7.691513	-0.659975	0.797280

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	1.426611
O1	C10	1.337778
O2	C10	1.207791
O3	C21	1.368167
O3	C18	1.367680
C4	C6	1.519179
C4	C7	1.510666
C4	C5	1.496350
C4	C8	1.508549
C5	H27	1.084216
C5	C6	1.530316
C5	C9	1.474873
C6	C10	1.472773
C6	H28	1.083801
C7	H30	1.092145
C7	H31	1.091018
C7	H29	1.092047
C8	H34	1.091939
C8	H32	1.091843
C8	H33	1.086002
C9	C11	1.338521
C9	H35	1.082699
C11	C12	1.500260
C11	C13	1.499014
C12	H37	1.093631
C12	H38	1.090092
C12	H36	1.093489
C13	H40	1.093056
C13	H41	1.092253
C13	H39	1.087574
C14	C15	1.503824
C14	H42	1.091990
C14	H43	1.090670
C15	C17	1.392988
C15	C16	1.387937
C16	H44	1.084201
C16	C18	1.390075
C17	C19	1.385720
C17	H45	1.082766
C18	C20	1.385513
C19	C20	1.387803
C19	H46	1.082288
C20	H47	1.082673
C21	C22	1.390011
C21	C23	1.387774
C22	H48	1.083015
C22	C24	1.387482
C23	H49	1.082947
C23	C25	1.387576
C24	H50	1.082517
C24	C26	1.388494
C25	H51	1.082433
C25	C26	1.388026
C26	H52	1.082053

Solvation input


CPCM Dielectric	-0.02596992Eh
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	-1117.86736014	Eh
Nuclear Repulsion	2190.10437855	Eh
Electronic Energy	-3307.97173869	Eh
One Electron Energy	-5870.30376508	Eh
Two Electron Energy	2562.33202639	Eh
Potential Energy	-2230.67046768	Eh
Kinetic Energy	1112.80310753	Eh
Virial Ratio	2.00455090
Dispersion correction	-0.023301249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.90413	30.34464	-0.55949
y	-4.78860	5.98961	1.20101
z	11.96056	-11.60575	0.35481
μ [Debye]			3.48638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86736014	Eh
Final Single Point Energy	-1117.89066139
CPCM Dielectric	-0.02596992	Eh
Nuclear Repulsion	2190.10437855	Eh
Dispersion correction	-0.023301249	Eh

Report data

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