Phenothrin_RR_CONF35_water

Title:	Phenothrin_RR_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410396
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_RR_CONF35_water
O	0.721814	-2.309575	-1.208483
O	0.208930	-2.117264	0.959390
O	3.001001	2.065692	-0.152241
C	-2.710064	-2.271767	-0.266970
C	-2.403010	-0.876483	0.186457
C	-1.424170	-1.592826	-0.716328
C	-3.750508	-2.479651	-1.339811
C	-2.673193	-3.388948	0.744995
C	-3.132708	0.299240	-0.341295
C	-0.112330	-2.022917	-0.203315
C	-3.932067	1.103890	0.365075
C	-4.600157	2.282335	-0.275030
C	-4.230207	0.929192	1.821757
C	2.050394	-2.707430	-0.881097
C	2.872814	-1.591777	-0.297421
C	2.549611	-0.263411	-0.534688
C	3.991139	-1.900118	0.471547
C	3.310868	0.743068	0.043350
C	4.771139	-0.883886	1.001425
C	4.429269	0.447121	0.805922
C	1.685562	2.456393	-0.083031
C	1.278516	3.456870	-0.953164
C	0.799310	1.918014	0.844562
C	-0.026369	3.927119	-0.890976
C	-0.502368	2.394502	0.890200
C	-0.923908	3.395908	0.024060
H	-2.087044	-0.807360	1.222799
H	-1.417657	-1.284370	-1.756332
H	-3.726130	-1.704615	-2.104904
H	-4.750707	-2.484033	-0.901817
H	-3.603145	-3.440298	-1.836473
H	-2.014649	-3.187520	1.587034
H	-2.357181	-4.326452	0.282930
H	-3.675226	-3.545540	1.148743
H	-2.997349	0.516446	-1.396925
H	-5.688056	2.208564	-0.197995
H	-4.341583	2.379864	-1.329146
H	-4.319188	3.211100	0.228571
H	-3.709365	0.090690	2.278674
H	-5.300283	0.772853	1.973456
H	-3.971300	1.830503	2.380931
H	2.478761	-3.040192	-1.826952
H	2.041132	-3.567092	-0.207434
H	1.698021	-0.001881	-1.150910
H	4.246647	-2.935168	0.662639
H	5.639888	-1.127706	1.598438
H	5.016955	1.242422	1.245755
H	1.977980	3.865891	-1.671174
H	1.111092	1.138190	1.527802
H	-0.341103	4.707505	-1.571296
H	-1.191113	1.976179	1.613018
H	-1.942319	3.759460	0.064585

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	C10	1.337285
O1	C14	1.424989
O2	C10	1.209955
O3	C18	1.372446
O3	C21	1.373979
C4	C8	1.507822
C4	C5	1.498898
C4	C6	1.521975
C4	C7	1.508883
C5	H27	1.085641
C5	C6	1.512050
C5	C9	1.480981
C6	H28	1.084802
C6	C10	1.472781
C7	H31	1.091436
C7	H29	1.089331
C7	H30	1.091905
C8	H33	1.091916
C8	H34	1.091606
C8	H32	1.087788
C9	H35	1.086211
C9	C11	1.336187
C11	C13	1.497107
C11	C12	1.498269
C12	H38	1.093235
C12	H37	1.089740
C12	H36	1.093115
C13	H39	1.087720
C13	H41	1.091820
C13	H40	1.092024
C14	H42	1.090353
C14	H43	1.092212
C14	C15	1.503906
C15	C16	1.387556
C15	C17	1.391775
C16	H44	1.083205
C16	C18	1.388035
C17	H45	1.083111
C17	C19	1.386325
C18	C20	1.385612
C19	H46	1.081942
C19	C20	1.388048
C20	H47	1.082281
C21	C22	1.387001
C21	C23	1.391303
C22	C24	1.388426
C22	H48	1.082629
C23	H49	1.082659
C23	C25	1.386899
C24	C26	1.387463
C24	H50	1.082079
C25	C26	1.389499
C25	H51	1.082511
C26	H52	1.082115

Solvation input


CPCM Dielectric	-0.03126387Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.85661810	Eh
Nuclear Repulsion	2344.04893385	Eh
Electronic Energy	-3461.90555196	Eh
One Electron Energy	-6178.15732727	Eh
Two Electron Energy	2716.25177532	Eh
Potential Energy	-2230.66439708	Eh
Kinetic Energy	1112.80777897	Eh
Virial Ratio	2.00453703
Dispersion correction	-0.028469435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.91533	29.91401	-1.00132
y	-3.48379	3.02657	-0.45722
z	1.71096	-2.43240	-0.72144
μ [Debye]			3.34530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8566181	Eh
Final Single Point Energy	-1117.88508754
CPCM Dielectric	-0.03126387	Eh
Nuclear Repulsion	2344.04893385	Eh
Dispersion correction	-0.028469435	Eh

Report data

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