Phenothrin_RR_CONF4_water

Title:	Phenothrin_RR_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417202
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_CONF4_water
O	0.753631	-2.641425	-1.066155
O	0.233769	-2.269902	1.075957
O	2.622955	1.995253	-0.484679
C	-2.710467	-2.037687	0.030793
C	-2.101131	-0.673503	0.001427
C	-1.370863	-1.828841	-0.653856
C	-3.864842	-2.329720	-0.896028
C	-2.809539	-2.768690	1.346469
C	-2.612919	0.426544	-0.855461
C	-0.084214	-2.265990	-0.091404
C	-3.580239	1.273023	-0.495184
C	-4.009084	2.394698	-1.389086
C	-4.288431	1.195570	0.820973
C	2.106800	-2.904425	-0.718333
C	2.880273	-1.655145	-0.387229
C	2.365202	-0.385413	-0.605064
C	4.167104	-1.789319	0.129814
C	3.120462	0.731263	-0.269762
C	4.921707	-0.666851	0.426125
C	4.399318	0.607356	0.241771
C	1.398925	2.321832	0.045416
C	0.626623	3.229485	-0.667511
C	0.956892	1.820006	1.263915
C	-0.588793	3.649911	-0.146984
C	-0.265094	2.245264	1.768105
C	-1.041593	3.160691	1.071210
H	-1.670781	-0.360117	0.950034
H	-1.409510	-1.845443	-1.737319
H	-4.801759	-1.984136	-0.453768
H	-3.956860	-3.403383	-1.069551
H	-3.757557	-1.843257	-1.865128
H	-2.093201	-2.422008	2.087494
H	-2.670035	-3.843316	1.214489
H	-3.806727	-2.619650	1.765429
H	-2.146073	0.554520	-1.827850
H	-3.881429	3.360076	-0.891452
H	-5.070515	2.315215	-1.637613
H	-3.443601	2.418225	-2.320249
H	-3.995625	0.332394	1.417069
H	-5.370433	1.150915	0.675700
H	-4.095685	2.093956	1.414039
H	2.533405	-3.387150	-1.597673
H	2.169250	-3.619137	0.104992
H	1.382837	-0.238208	-1.036522
H	4.578900	-2.776697	0.299624
H	5.921585	-0.780272	0.822955
H	4.977078	1.487083	0.493054
H	0.978732	3.608590	-1.618438
H	1.555434	1.115338	1.826974
H	-1.188600	4.357337	-0.704775
H	-0.606607	1.856146	2.718464
H	-1.992805	3.485728	1.471532

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	1.339058
O1	C14	1.421695
O2	C10	1.209901
O3	C21	1.373282
O3	C18	1.375272
C4	C5	1.494373
C4	C8	1.508371
C4	C6	1.518848
C4	C7	1.508927
C5	H27	1.087781
C5	C6	1.515748
C5	C9	1.485358
C6	H28	1.084279
C6	C10	1.470686
C7	H31	1.089638
C7	H29	1.092170
C7	H30	1.091481
C8	H33	1.091651
C8	H34	1.091844
C8	H32	1.087404
C9	H35	1.086215
C9	C11	1.334929
C11	C13	1.496598
C11	C12	1.497038
C12	H38	1.089674
C12	H36	1.093568
C12	H37	1.093032
C13	H39	1.089100
C13	H41	1.093607
C13	H40	1.092624
C14	H43	1.092052
C14	C15	1.506184
C14	H42	1.090071
C15	C16	1.387433
C15	C17	1.393295
C16	H44	1.082990
C16	C18	1.389176
C17	H45	1.083202
C17	C19	1.384616
C18	C20	1.382929
C19	H46	1.081709
C19	C20	1.389417
C20	H47	1.082067
C21	C22	1.388722
C21	C23	1.389950
C22	H48	1.082573
C22	C24	1.387423
C23	H49	1.082518
C23	C25	1.388633
C24	C26	1.388654
C24	H50	1.082290
C25	C26	1.388027
C25	H51	1.082232
C26	H52	1.081994

Solvation input


CPCM Dielectric	-0.03130508Eh
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	-1117.85524822	Eh
Nuclear Repulsion	2372.73816679	Eh
Electronic Energy	-3490.59341501	Eh
One Electron Energy	-6235.71237296	Eh
Two Electron Energy	2745.11895795	Eh
Potential Energy	-2230.66029653	Eh
Kinetic Energy	1112.80504831	Eh
Virial Ratio	2.00453826
Dispersion correction	-0.030225014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.62921	28.77960	-0.84961
y	-0.78753	0.48343	-0.30410
z	0.98303	-1.52688	-0.54385
μ [Debye]			2.67805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85524822	Eh
Final Single Point Energy	-1117.88547323
CPCM Dielectric	-0.03130508	Eh
Nuclear Repulsion	2372.73816679	Eh
Dispersion correction	-0.030225014	Eh

Report data

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