Phenothrin_RR_CONF173_water

Title:	Phenothrin_RR_CONF173_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461928
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_CONF173_water
O	0.157160	-2.031259	-1.715842
O	-0.571063	-0.029903	-1.033184
O	3.924725	1.720476	0.746814
C	-2.359768	-2.016829	0.702663
C	-3.187584	-1.256326	-0.291215
C	-1.949955	-1.970241	-0.763150
C	-2.859807	-3.348825	1.200953
C	-1.579029	-1.247115	1.738404
C	-4.516587	-1.742015	-0.741106
C	-0.750872	-1.218709	-1.172360
C	-5.687177	-1.324362	-0.252357
C	-6.986016	-1.854042	-0.777881
C	-5.811342	-0.312147	0.844223
C	1.439456	-1.479098	-2.036025
C	2.210877	-1.134723	-0.793245
C	2.706297	0.149340	-0.619193
C	2.420083	-2.096849	0.192435
C	3.392725	0.472064	0.544480
C	3.118498	-1.766024	1.342590
C	3.601130	-0.477726	1.531379
C	3.190950	2.840267	0.448043
C	1.806898	2.889682	0.568985
C	3.907931	3.966043	0.064346
C	1.146043	4.078204	0.291022
C	3.233496	5.149033	-0.199296
C	1.850588	5.211041	-0.093183
H	-3.085951	-0.177341	-0.215799
H	-2.100134	-2.900973	-1.300593
H	-3.373005	-3.919788	0.427931
H	-3.558337	-3.207633	2.028438
H	-2.031378	-3.957124	1.568715
H	-0.654272	-1.765681	2.001307
H	-2.174030	-1.156375	2.649163
H	-1.321096	-0.238572	1.420962
H	-4.523945	-2.494699	-1.524459
H	-7.566267	-2.327048	0.018441
H	-6.841678	-2.586143	-1.572139
H	-7.607687	-1.046003	-1.172201
H	-6.388664	-0.721898	1.676874
H	-6.356300	0.570526	0.499574
H	-4.851235	0.017781	1.237879
H	1.336055	-0.612381	-2.691188
H	1.940093	-2.265704	-2.599237
H	2.543416	0.894764	-1.388597
H	2.042976	-3.103569	0.062905
H	3.284035	-2.512666	2.107834
H	4.136564	-0.214467	2.434551
H	1.239684	2.019343	0.873865
H	4.985808	3.915093	-0.023492
H	0.068503	4.114542	0.383160
H	3.796070	6.024187	-0.496977
H	1.326936	6.133109	-0.306728

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	1.432369
O1	C10	1.334216
O2	C10	1.210356
O3	C18	1.372041
O3	C21	1.371722
C4	C7	1.507496
C4	C6	1.522736
C4	C5	1.500479
C4	C8	1.508235
C5	H27	1.086382
C5	C9	1.484771
C5	C6	1.504700
C6	H28	1.085201
C6	C10	1.473110
C7	H30	1.092067
C7	H29	1.089465
C7	H31	1.091591
C8	H33	1.091669
C8	H34	1.088328
C8	H32	1.092339
C9	C11	1.335511
C9	H35	1.086384
C11	C13	1.497493
C11	C12	1.497905
C12	H36	1.092957
C12	H37	1.089794
C12	H38	1.093110
C13	H41	1.088863
C13	H39	1.092934
C13	H40	1.093103
C14	H43	1.089309
C14	H42	1.091388
C14	C15	1.502726
C15	C16	1.387283
C15	C17	1.393204
C16	C18	1.389053
C16	H44	1.083591
C17	H45	1.082808
C17	C19	1.385671
C18	C20	1.385461
C19	H46	1.081885
C19	C20	1.388628
C20	H47	1.082458
C21	C23	1.388761
C21	C22	1.390205
C22	C24	1.388012
C22	H48	1.082670
C23	C25	1.387024
C23	H49	1.082650
C24	H50	1.082082
C24	C26	1.388278
C25	H51	1.082127
C25	C26	1.388359
C26	H52	1.081676

Solvation input


CPCM Dielectric	-0.02971945Eh
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	-1117.85539387	Eh
Nuclear Repulsion	2238.16095788	Eh
Electronic Energy	-3356.01635175	Eh
One Electron Energy	-5966.45373602	Eh
Two Electron Energy	2610.43738427	Eh
Potential Energy	-2230.66136618	Eh
Kinetic Energy	1112.80597231	Eh
Virial Ratio	2.00453756
Dispersion correction	-0.025171603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.48483	32.70505	-0.77978
y	-10.88713	9.78671	-1.10042
z	6.04900	-5.97741	0.07159
μ [Debye]			3.43294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85539387	Eh
Final Single Point Energy	-1117.88056547
CPCM Dielectric	-0.02971945	Eh
Nuclear Repulsion	2238.16095788	Eh
Dispersion correction	-0.025171603	Eh

Report data

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