Phenothrin_RR_CONF258_octanol

Title:	Phenothrin_RR_CONF258_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461761
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_RR_CONF258_octanol
O	0.286823	-2.271986	0.942935
O	0.147516	-3.186427	-1.086267
O	2.774148	2.208740	-0.009729
C	-2.741312	-2.083167	0.994139
C	-2.217625	-0.832686	0.371063
C	-1.785720	-2.180472	-0.182889
C	-4.158959	-2.505046	0.684218
C	-2.322892	-2.452792	2.396905
C	-3.079648	0.075487	-0.428622
C	-0.374274	-2.606559	-0.160964
C	-2.824157	0.547946	-1.652104
C	-3.773615	1.491389	-2.326966
C	-1.604485	0.210150	-2.453727
C	1.702613	-2.481954	0.969641
C	2.414860	-1.441554	0.152669
C	2.236721	-0.096445	0.465923
C	3.240469	-1.802054	-0.904286
C	2.871843	0.876417	-0.291777
C	3.890337	-0.820075	-1.639835
C	3.701916	0.520748	-1.347840
C	1.608477	2.746413	0.462704
C	1.719122	3.725331	1.440221
C	0.365034	2.392437	-0.048241
C	0.575555	4.359017	1.905593
C	-0.770596	3.026568	0.435037
C	-0.673106	4.010108	1.410753
H	-1.456700	-0.326911	0.962447
H	-2.258838	-2.462166	-1.116996
H	-4.277621	-3.581626	0.823298
H	-4.455294	-2.270379	-0.338820
H	-4.863763	-2.008869	1.355257
H	-3.085483	-2.113781	3.101308
H	-1.382435	-2.002314	2.702896
H	-2.234223	-3.535269	2.511194
H	-3.992097	0.405326	0.062726
H	-3.284764	2.443343	-2.551441
H	-4.653522	1.700746	-1.718454
H	-4.114193	1.088667	-3.284896
H	-1.118582	1.122265	-2.809217
H	-1.875712	-0.357343	-3.348713
H	-0.863874	-0.367150	-1.905544
H	1.957538	-3.490066	0.639924
H	1.969736	-2.398663	2.022946
H	1.610962	0.184188	1.305331
H	3.376855	-2.847090	-1.152639
H	4.536462	-1.099324	-2.461859
H	4.197374	1.288567	-1.928630
H	2.694359	3.993412	1.827165
H	0.276576	1.636899	-0.818620
H	0.665117	5.125848	2.664337
H	-1.738926	2.748822	0.038215
H	-1.563615	4.502427	1.778705

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	1.431524
O1	C10	1.329504
O2	C10	1.210247
O3	C21	1.367872
O3	C18	1.365350
C4	C8	1.509785
C4	C5	1.492037
C4	C7	1.511210
C4	C6	1.519217
C5	C6	1.519846
C5	C9	1.485718
C5	H27	1.088370
C6	H28	1.084319
C6	C10	1.474520
C7	H29	1.091993
C7	H30	1.090637
C7	H31	1.092352
C8	H33	1.086748
C8	H34	1.092099
C8	H32	1.092088
C9	C11	1.336189
C9	H35	1.087557
C11	C13	1.498101
C11	C12	1.498998
C12	H36	1.093426
C12	H37	1.090116
C12	H38	1.093530
C13	H40	1.093898
C13	H39	1.092899
C13	H41	1.087329
C14	C15	1.502388
C14	H42	1.090867
C14	H43	1.089836
C15	C16	1.392544
C15	C17	1.388792
C16	H44	1.083944
C16	C18	1.387065
C17	H45	1.082765
C17	C19	1.388396
C18	C20	1.389529
C19	H46	1.082211
C19	C20	1.385124
C20	H47	1.082747
C21	C22	1.387826
C21	C23	1.390149
C22	H48	1.082904
C22	C24	1.387759
C23	C25	1.387565
C23	H49	1.082657
C24	H50	1.082471
C24	C26	1.387717
C25	C26	1.388840
C25	H51	1.082716
C26	H52	1.082023

Solvation input


CPCM Dielectric	-0.02443326Eh
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	-1117.86529348	Eh
Nuclear Repulsion	2359.40952485	Eh
Electronic Energy	-3477.27481833	Eh
One Electron Energy	-6207.99089877	Eh
Two Electron Energy	2730.71608044	Eh
Potential Energy	-2230.66952760	Eh
Kinetic Energy	1112.80423412	Eh
Virial Ratio	2.00454802
Dispersion correction	-0.029225069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.36578	23.61424	-0.75154
y	-2.61590	3.11681	0.50091
z	-1.46565	2.33225	0.86660
μ [Debye]			3.18154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86529348	Eh
Final Single Point Energy	-1117.89451855
CPCM Dielectric	-0.02443326	Eh
Nuclear Repulsion	2359.40952485	Eh
Dispersion correction	-0.029225069	Eh

Report data

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