Phenothrin_RR_CONF662_octanol

Title:	Phenothrin_RR_CONF662_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461863
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_CONF662_octanol
O	0.123941	-2.352081	-0.246658
O	-0.981869	-0.982500	1.128038
O	2.330727	3.121004	0.226288
C	-3.265086	-3.113834	0.785432
C	-3.535199	-1.959965	-0.130773
C	-2.169248	-2.628411	-0.146343
C	-3.834546	-4.476222	0.469288
C	-3.188115	-2.844103	2.268286
C	-4.388994	-2.071569	-1.329243
C	-0.987679	-1.889426	0.330240
C	-5.283777	-1.178465	-1.765512
C	-6.068298	-1.435369	-3.017442
C	-5.596464	0.124520	-1.095702
C	1.348915	-1.680523	0.049410
C	1.423291	-0.328157	-0.603030
C	1.839819	0.772594	0.131564
C	1.095837	-0.173449	-1.948866
C	1.950258	2.013629	-0.484366
C	1.183836	1.074382	-2.543745
C	1.619547	2.176229	-1.818871
C	3.500721	3.092189	0.932438
C	4.604327	2.351182	0.524751
C	3.564639	3.883243	2.072536
C	5.769836	2.400879	1.276759
C	4.739536	3.928932	2.808078
C	5.845501	3.184302	2.419873
H	-3.543982	-0.997339	0.369092
H	-1.974546	-3.281021	-0.990218
H	-3.267871	-5.252845	0.986962
H	-3.812562	-4.713345	-0.593673
H	-4.871763	-4.546470	0.803813
H	-4.168967	-3.008957	2.719022
H	-2.889755	-1.825813	2.505835
H	-2.486264	-3.524281	2.755793
H	-4.259990	-2.975559	-1.917510
H	-7.141666	-1.462437	-2.810203
H	-5.794818	-2.378556	-3.490653
H	-5.916768	-0.636219	-3.748337
H	-5.357157	0.963730	-1.754138
H	-5.065478	0.280142	-0.159204
H	-6.665943	0.198844	-0.883378
H	2.122513	-2.337605	-0.349022
H	1.503516	-1.605832	1.127519
H	2.075490	0.662745	1.184086
H	0.770237	-1.024031	-2.534710
H	0.924775	1.193535	-3.587804
H	1.699148	3.150430	-2.284560
H	4.567907	1.742668	-0.369948
H	2.699407	4.458245	2.378540
H	6.626930	1.821972	0.957128
H	4.784594	4.545670	3.696540
H	6.757807	3.216430	3.000633

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	1.428008
O1	C10	1.335125
O2	C10	1.207903
O3	C18	1.369695
O3	C21	1.366881
C4	C5	1.497934
C4	C7	1.510077
C4	C8	1.509151
C4	C6	1.518124
C5	H27	1.084708
C5	C6	1.520817
C5	C9	1.475721
C6	H28	1.084405
C6	C10	1.472866
C7	H31	1.092090
C7	H29	1.091902
C7	H30	1.089310
C8	H34	1.092200
C8	H32	1.091975
C8	H33	1.087365
C9	H35	1.086231
C9	C11	1.337386
C11	C13	1.498062
C11	C12	1.499600
C12	H38	1.093531
C12	H36	1.093526
C12	H37	1.090102
C13	H41	1.092882
C13	H39	1.093197
C13	H40	1.087747
C14	H42	1.090394
C14	H43	1.091696
C14	C15	1.503364
C15	C17	1.393713
C15	C16	1.387363
C16	C18	1.389868
C16	H44	1.084163
C17	C19	1.385174
C17	H45	1.082921
C18	C20	1.384454
C19	H46	1.082298
C19	C20	1.389012
C20	H47	1.082714
C21	C23	1.389128
C21	C22	1.390412
C22	C24	1.387947
C22	H48	1.082637
C23	H49	1.083001
C23	C25	1.386900
C24	C26	1.387871
C24	H50	1.082547
C25	H51	1.082479
C25	C26	1.388645
C26	H52	1.081950

Solvation input


CPCM Dielectric	-0.02636945Eh
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	-1117.87051558	Eh
Nuclear Repulsion	2175.17666707	Eh
Electronic Energy	-3293.04718265	Eh
One Electron Energy	-5840.25402198	Eh
Two Electron Energy	2547.20683933	Eh
Potential Energy	-2230.67724927	Eh
Kinetic Energy	1112.80673369	Eh
Virial Ratio	2.00455046
Dispersion correction	-0.022769128	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.12967	30.21860	0.08893
y	-15.83448	14.73102	-1.10346
z	-3.13015	2.46483	-0.66531
μ [Debye]			3.28292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87051558	Eh
Final Single Point Energy	-1117.8932847
CPCM Dielectric	-0.02636945	Eh
Nuclear Repulsion	2175.17666707	Eh
Dispersion correction	-0.022769128	Eh

Report data

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