Resmethrin_RR_CONF506_water

Title:	Resmethrin_RR_CONF506_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463218
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF506_water
O	0.653124	-0.119484	-1.610007
O	1.263626	1.583564	-0.292411
O	-1.359455	-1.434699	1.846943
C	3.910575	-0.164104	-0.199469
C	4.120066	1.064821	-1.032910
C	2.924202	0.180688	-1.305322
C	4.771485	-1.378698	-0.443622
C	3.526184	0.006864	1.249032
C	5.183585	1.154401	-2.057881
C	1.561418	0.648950	-1.000311
C	6.174502	2.050823	-2.091027
C	7.185476	2.037913	-3.197476
C	6.388127	3.120648	-1.064689
C	-0.728729	0.161867	-1.401085
C	-1.221652	-0.396054	-0.110894
C	-2.573255	-0.333058	0.359553
C	-0.531541	-1.076829	0.830751
C	-2.599205	-0.977221	1.550768
C	-3.676679	-1.241413	2.543904
C	-5.040861	-1.036047	1.944389
C	-5.788241	0.099376	2.235709
C	-5.567209	-1.980050	1.064741
C	-7.040756	0.289118	1.663495
C	-6.815713	-1.793733	0.491266
C	-7.556970	-0.656167	0.789193
H	3.883064	1.990371	-0.518229
H	2.990420	-0.458483	-2.179091
H	4.276523	-2.278344	-0.073434
H	5.721746	-1.282682	0.085741
H	4.994052	-1.534904	-1.498476
H	2.991718	0.933850	1.445908
H	4.426717	0.015840	1.866175
H	2.903842	-0.823004	1.591496
H	5.143743	0.414902	-2.852553
H	7.210561	2.999430	-3.716616
H	8.192565	1.874043	-2.805500
H	6.979939	1.262585	-3.935028
H	6.334860	4.111765	-1.521359
H	5.673590	3.090508	-0.245073
H	7.388570	3.036635	-0.633641
H	-1.245674	-0.308451	-2.238238
H	-0.923708	1.234916	-1.465781
H	-3.410025	0.132096	-0.137324
H	0.498824	-1.384237	0.922810
H	-3.549152	-0.588661	3.412424
H	-3.581512	-2.266303	2.913543
H	-5.390115	0.840737	2.918369
H	-4.994149	-2.869385	0.829249
H	-7.612136	1.176758	1.902387
H	-7.212731	-2.537780	-0.187190
H	-8.532122	-0.510557	0.342937

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	1.425596
O1	C10	1.336869
O2	C10	1.209672
O3	C18	1.354247
O3	C17	1.358734
C4	C8	1.508357
C4	C7	1.508647
C4	C6	1.521422
C4	C5	1.499589
C5	H26	1.085223
C5	C9	1.479751
C5	C6	1.511949
C6	C10	1.472916
C6	H27	1.084618
C7	H30	1.089336
C7	H28	1.091508
C7	H29	1.091989
C8	H31	1.087988
C8	H33	1.092370
C8	H32	1.091744
C9	C11	1.336633
C9	H34	1.086255
C11	C12	1.498821
C11	C13	1.497842
C12	H35	1.093001
C12	H36	1.093036
C12	H37	1.089661
C13	H38	1.092565
C13	H39	1.087769
C13	H40	1.092587
C14	H42	1.092537
C14	H41	1.090530
C14	C15	1.489578
C15	C16	1.432522
C15	C17	1.351445
C16	H43	1.078628
C16	C18	1.354479
C17	H44	1.079179
C18	C19	1.488982
C19	H45	1.093927
C19	H46	1.093659
C19	C20	1.504189
C20	C22	1.393544
C20	C21	1.390190
C21	H47	1.083580
C21	C23	1.390045
C22	H48	1.083869
C22	C24	1.386488
C23	H49	1.082335
C23	C25	1.387244
C24	C25	1.390064
C24	H50	1.082373
C25	H51	1.082251

Solvation input


CPCM Dielectric	-0.03160652Eh
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	-1079.74036904	Eh
Nuclear Repulsion	2027.18679217	Eh
Electronic Energy	-3106.92716121	Eh
One Electron Energy	-5493.50360694	Eh
Two Electron Energy	2386.57644573	Eh
Potential Energy	-2154.58077449	Eh
Kinetic Energy	1074.84040545	Eh
Virial Ratio	2.00455878
Dispersion correction	-0.022467781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.00490	-30.77750	0.22739
y	5.58292	-6.21994	-0.63701
z	-5.64518	5.09610	-0.54909
μ [Debye]			2.21441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74036904	Eh
Final Single Point Energy	-1079.76283682
CPCM Dielectric	-0.03160652	Eh
Nuclear Repulsion	2027.18679217	Eh
Dispersion correction	-0.022467781	Eh

Report data

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