Resmethrin_RR_CONF906_octanol

Title:	Resmethrin_RR_CONF906_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409269
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF906_octanol
O	1.278784	-0.859207	0.181498
O	2.943498	-0.385241	1.587921
O	-2.703830	-1.479354	-0.598545
C	4.664276	-0.368590	-1.035828
C	4.297463	1.042703	-0.693709
C	3.211551	-0.018409	-0.766727
C	4.996302	-0.727677	-2.464306
C	5.467555	-1.160704	-0.033375
C	4.291002	2.135412	-1.686450
C	2.507217	-0.427925	0.461583
C	4.814030	3.356149	-1.530066
C	4.697900	4.382969	-2.616815
C	5.526935	3.829996	-0.299689
C	0.447628	-1.270681	1.263975
C	-0.922968	-1.468689	0.723763
C	-2.043439	-1.987396	1.448707
C	-1.386265	-1.178445	-0.513296
C	-3.095852	-1.968739	0.596679
C	-4.533379	-2.310866	0.760227
C	-5.388620	-1.071738	0.887428
C	-5.734226	-0.581103	2.143217
C	-5.809978	-0.376328	-0.243246
C	-6.485391	0.579513	2.269597
C	-6.557357	0.786831	-0.119748
C	-6.897729	1.268813	1.137254
H	4.558930	1.328972	0.319526
H	2.582653	0.010481	-1.650004
H	6.031897	-0.467354	-2.693102
H	4.360134	-0.223874	-3.191174
H	4.884492	-1.802210	-2.622270
H	6.529606	-1.073750	-0.271794
H	5.210761	-2.221559	-0.070387
H	5.337142	-0.817942	0.990439
H	3.796184	1.919185	-2.629024
H	4.142579	4.012557	-3.478728
H	4.192971	5.282651	-2.254050
H	5.684338	4.702925	-2.963394
H	4.934209	4.581473	0.228604
H	5.759608	3.038631	0.409267
H	6.467210	4.316674	-0.565565
H	0.439810	-0.513071	2.052584
H	0.831884	-2.195058	1.704844
H	-2.058271	-2.322752	2.474193
H	-0.928239	-0.777896	-1.403251
H	-4.635138	-2.927011	1.654334
H	-4.871910	-2.917541	-0.084130
H	-5.413430	-1.112092	3.032163
H	-5.556989	-0.747279	-1.229677
H	-6.749006	0.945191	3.254106
H	-6.877239	1.316489	-1.008296
H	-7.483657	2.174045	1.233504

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	1.331728
O1	C14	1.425443
O2	C10	1.208636
O3	C17	1.354175
O3	C18	1.349718
C4	C5	1.497780
C4	C6	1.518371
C4	C7	1.509879
C4	C8	1.509177
C5	H26	1.084878
C5	C9	1.476343
C5	C6	1.520031
C6	C10	1.473952
C6	H27	1.084678
C7	H30	1.091822
C7	H28	1.092050
C7	H29	1.089433
C8	H33	1.087515
C8	H31	1.091951
C8	H32	1.092120
C9	C11	1.337241
C9	H34	1.086299
C11	C13	1.498864
C11	C12	1.499623
C12	H37	1.093412
C12	H35	1.090175
C12	H36	1.093608
C13	H40	1.091633
C13	H39	1.087664
C13	H38	1.093222
C14	H42	1.093842
C14	C15	1.486462
C14	H41	1.093590
C15	C17	1.352479
C15	C16	1.431802
C16	H43	1.079030
C16	C18	1.354206
C17	H44	1.078076
C18	C19	1.486702
C19	C20	1.510978
C19	H46	1.093433
C19	H45	1.090604
C20	C22	1.392681
C20	C21	1.391823
C21	C23	1.388254
C21	H47	1.084013
C22	H48	1.083815
C22	C24	1.388080
C23	C25	1.388293
C23	H49	1.082807
C24	C25	1.388601
C24	H50	1.082765
C25	H51	1.082599

Solvation input


CPCM Dielectric	-0.02561551Eh
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	-1079.75427951	Eh
Nuclear Repulsion	1994.31361940	Eh
Electronic Energy	-3074.06789891	Eh
One Electron Energy	-5427.54483689	Eh
Two Electron Energy	2353.47693797	Eh
Potential Energy	-2154.60611527	Eh
Kinetic Energy	1074.85183575	Eh
Virial Ratio	2.00456104
Dispersion correction	-0.020910703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.65434	-28.79006	-0.13572
y	12.65978	-12.71629	-0.05651
z	-8.64767	8.11881	-0.52886
μ [Debye]			1.39524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75427951	Eh
Final Single Point Energy	-1079.77519022
CPCM Dielectric	-0.02561551	Eh
Nuclear Repulsion	1994.3136194	Eh
Dispersion correction	-0.020910703	Eh

Report data

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