Phenothrin_RR_CONF190_octanol

Title:	Phenothrin_RR_CONF190_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461732
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_CONF190_octanol
O	0.366691	-2.875328	0.457812
O	-0.168041	-1.988845	-1.521482
O	2.781238	1.449052	1.429179
C	-2.272330	-0.585767	0.434943
C	-2.934478	-1.500446	-0.554132
C	-1.774517	-2.014341	0.254843
C	-2.973963	-0.294526	1.737870
C	-1.462666	0.579544	-0.076651
C	-4.289292	-2.062273	-0.323377
C	-0.474252	-2.277131	-0.389740
C	-5.419730	-1.574525	-0.841059
C	-6.743192	-2.220195	-0.563708
C	-5.475342	-0.363191	-1.719601
C	1.705075	-3.088304	0.012457
C	2.466365	-1.803603	-0.163891
C	2.264127	-0.732757	0.702278
C	3.393604	-1.684026	-1.190806
C	2.983383	0.437579	0.528157
C	4.120782	-0.511160	-1.344023
C	3.919791	0.561400	-0.490863
C	2.431944	2.691285	0.983251
C	1.698837	2.896116	-0.180194
C	2.804478	3.766111	1.780588
C	1.347479	4.190130	-0.540044
C	2.439726	5.051493	1.410505
C	1.714446	5.272432	0.247474
H	-2.693490	-1.278445	-1.590137
H	-2.009768	-2.677653	1.081077
H	-3.520703	-1.154962	2.124013
H	-3.690242	0.520913	1.612325
H	-2.255929	0.012230	2.501610
H	-2.110297	1.450462	-0.199217
H	-0.992860	0.388521	-1.039840
H	-0.680071	0.855622	0.634120
H	-4.354177	-2.938009	0.316576
H	-6.648639	-3.092636	0.083128
H	-7.228668	-2.539319	-1.490065
H	-7.429911	-1.517793	-0.083247
H	-6.106909	0.407638	-1.269416
H	-5.927309	-0.602182	-2.686002
H	-4.498860	0.080812	-1.907863
H	1.720768	-3.674865	-0.909118
H	2.159665	-3.696961	0.795516
H	1.547371	-0.794602	1.512808
H	3.546356	-2.506635	-1.878659
H	4.845093	-0.426970	-2.143948
H	4.484790	1.476748	-0.616186
H	1.395682	2.065662	-0.805403
H	3.373915	3.594571	2.685461
H	0.777734	4.346821	-1.446929
H	2.732204	5.885479	2.035453
H	1.437792	6.277780	-0.041206

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	1.426524
O1	C10	1.335428
O2	C10	1.207358
O3	C21	1.365284
O3	C18	1.369591
C4	C8	1.508388
C4	C7	1.508220
C4	C6	1.523508
C4	C5	1.501115
C5	H27	1.086585
C5	C9	1.484728
C5	C6	1.504672
C6	C10	1.474868
C6	H28	1.085352
C7	H29	1.090129
C7	H30	1.092592
C7	H31	1.092232
C8	H34	1.092643
C8	H32	1.092221
C8	H33	1.088550
C9	H35	1.086583
C9	C11	1.335583
C11	C12	1.498454
C11	C13	1.497417
C12	H37	1.093464
C12	H38	1.093524
C12	H36	1.090179
C13	H41	1.089081
C13	H39	1.093490
C13	H40	1.093308
C14	C15	1.503701
C14	H43	1.091007
C14	H42	1.092520
C15	C16	1.392070
C15	C17	1.388750
C16	C18	1.384678
C16	H44	1.083754
C17	H45	1.083125
C17	C19	1.388480
C18	C20	1.389458
C19	C20	1.385159
C19	H46	1.082402
C20	H47	1.082955
C21	C23	1.389165
C21	C22	1.390326
C22	C24	1.388314
C22	H48	1.082794
C23	H49	1.082811
C23	C25	1.386439
C24	C26	1.387886
C24	H50	1.082406
C25	C26	1.388339
C25	H51	1.082421
C26	H52	1.081942

Solvation input


CPCM Dielectric	-0.02546256Eh
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	-1117.86933306	Eh
Nuclear Repulsion	2257.73797483	Eh
Electronic Energy	-3375.60730789	Eh
One Electron Energy	-6005.20968392	Eh
Two Electron Energy	2629.60237603	Eh
Potential Energy	-2230.67529238	Eh
Kinetic Energy	1112.80595932	Eh
Virial Ratio	2.00455010
Dispersion correction	-0.026025582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.71884	30.33323	-0.38562
y	0.19588	-0.11320	0.08268
z	-2.52818	2.83257	0.30438
μ [Debye]			1.26627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86933306	Eh
Final Single Point Energy	-1117.89535864
CPCM Dielectric	-0.02546256	Eh
Nuclear Repulsion	2257.73797483	Eh
Dispersion correction	-0.026025582	Eh

Report data

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