Resmethrin_RR_CONF75_water

Title:	Resmethrin_RR_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445065
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_CONF75_water
O	1.703544	-2.122063	0.009773
O	1.167701	-1.137429	-1.928696
O	-2.334838	-2.878741	1.413957
C	1.632203	1.349992	0.009246
C	2.641236	1.301826	-1.102906
C	2.399414	0.065962	-0.267743
C	1.961696	2.057117	1.301481
C	0.167859	1.443040	-0.347724
C	3.955462	1.968149	-1.017511
C	1.699808	-1.097845	-0.841359
C	4.568513	2.654300	-1.987707
C	5.925450	3.251293	-1.760449
C	4.011335	2.885720	-3.359295
C	0.876737	-3.265106	-0.285196
C	-0.525635	-2.999518	0.131476
C	-1.537683	-2.250450	-0.555682
C	-1.073543	-3.353208	1.317570
C	-2.609962	-2.203628	0.267904
C	-3.911321	-1.490589	0.184385
C	-3.833181	-0.154694	0.886424
C	-4.040348	-0.057375	2.259786
C	-3.493375	0.992927	0.175331
C	-3.905282	1.162172	2.909850
C	-3.361133	2.214281	0.822293
C	-3.563685	2.301762	2.193124
H	2.198779	1.262228	-2.092130
H	3.149820	-0.178684	0.476358
H	1.325840	1.687164	2.107913
H	1.780305	3.129587	1.206078
H	2.996408	1.919476	1.611939
H	-0.141694	2.489857	-0.361411
H	-0.444852	0.931147	0.397261
H	-0.067521	1.023116	-1.323629
H	4.476515	1.868192	-0.069571
H	6.648547	2.864710	-2.483483
H	5.905394	4.335600	-1.896178
H	6.305804	3.042766	-0.760708
H	2.980247	2.559361	-3.478744
H	4.052645	3.947932	-3.611952
H	4.613573	2.368578	-4.110691
H	1.303481	-4.076731	0.301009
H	0.951355	-3.534550	-1.338493
H	-1.474941	-1.800712	-1.533183
H	-0.700976	-3.925363	2.153144
H	-4.706789	-2.102121	0.616122
H	-4.153532	-1.343550	-0.868544
H	-4.310526	-0.940409	2.826775
H	-3.327139	0.929986	-0.893836
H	-4.068012	1.222848	3.978239
H	-3.098535	3.097615	0.254436
H	-3.458634	3.252398	2.699532

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	1.441237
O1	C10	1.331714
O2	C10	1.211200
O3	C17	1.351027
O3	C18	1.358274
C4	C5	1.502448
C4	C6	1.521206
C4	C7	1.509458
C4	C8	1.510096
C5	H26	1.084389
C5	C6	1.511071
C5	C9	1.475964
C6	C10	1.474086
C6	H27	1.084734
C7	H30	1.089017
C7	H29	1.091877
C7	H28	1.091563
C8	H32	1.091994
C8	H31	1.091713
C8	H33	1.088178
C9	C11	1.337129
C9	H34	1.086314
C11	C13	1.498418
C11	C12	1.499775
C12	H36	1.092953
C12	H37	1.089787
C12	H35	1.093203
C13	H39	1.092628
C13	H38	1.088081
C13	H40	1.093034
C14	H42	1.089772
C14	H41	1.088339
C14	C15	1.486876
C15	C16	1.434409
C15	C17	1.353558
C16	H43	1.077826
C16	C18	1.352874
C17	H44	1.079051
C18	C19	1.486249
C19	H45	1.092308
C19	H46	1.090388
C19	C20	1.511152
C20	C21	1.392305
C20	C22	1.392176
C21	C23	1.388568
C21	H47	1.083615
C22	H48	1.083842
C22	C24	1.388436
C23	C25	1.388902
C23	H49	1.082413
C24	C25	1.388473
C24	H50	1.082450
C25	H51	1.082217

Solvation input


CPCM Dielectric	-0.02974906Eh
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	-1079.74034388	Eh
Nuclear Repulsion	2149.18001084	Eh
Electronic Energy	-3228.92035472	Eh
One Electron Energy	-5737.93076708	Eh
Two Electron Energy	2509.01041237	Eh
Potential Energy	-2154.59573536	Eh
Kinetic Energy	1074.85539148	Eh
Virial Ratio	2.00454475
Dispersion correction	-0.025148361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.34981	-17.17343	0.17638
y	21.91933	-21.67222	0.24711
z	-5.59357	6.27681	0.68324
μ [Debye]			1.90040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74034388	Eh
Final Single Point Energy	-1079.76549224
CPCM Dielectric	-0.02974906	Eh
Nuclear Repulsion	2149.18001084	Eh
Dispersion correction	-0.025148361	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License