Resmethrin_RS_CONF38_octanol

Title:	Resmethrin_RS_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463387
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_RS_CONF38_octanol
O	1.670166	1.316935	-1.473190
O	2.728746	1.428563	0.489836
O	-1.467275	2.113432	1.546145
C	4.272750	-1.105193	-0.394361
C	2.984826	-1.611705	0.153999
C	2.980414	-0.501931	-0.908789
C	5.231887	-0.318771	0.465042
C	4.980973	-1.991409	-1.393831
C	2.536374	-1.341664	1.542092
C	2.484291	0.830874	-0.531211
C	1.260614	-1.355072	1.935782
C	0.870277	-1.043330	3.347449
C	0.116323	-1.617860	1.006533
C	0.953386	2.523933	-1.171511
C	-0.191563	2.249743	-0.262498
C	-1.399343	1.551773	-0.592532
C	-0.291320	2.554519	1.052117
C	-2.136625	1.498149	0.542291
C	-3.472864	0.926283	0.870263
C	-3.915287	-0.061152	-0.174926
C	-3.549733	-1.401541	-0.077956
C	-4.663002	0.350994	-1.273630
C	-3.923269	-2.310721	-1.057254
C	-5.037498	-0.556107	-2.256649
C	-4.667462	-1.889695	-2.151950
H	2.650706	-2.561073	-0.256537
H	2.680853	-0.819218	-1.900887
H	5.925767	-1.006460	0.953444
H	5.826722	0.360757	-0.148350
H	4.756116	0.272053	1.241776
H	5.618507	-1.403252	-2.057072
H	5.616265	-2.717068	-0.881513
H	4.279130	-2.548399	-2.016307
H	3.301620	-1.118387	2.279371
H	0.326187	-1.874747	3.803581
H	0.197447	-0.181089	3.377220
H	1.732420	-0.817977	3.975256
H	-0.589534	-2.327118	1.448584
H	0.422486	-2.011083	0.037284
H	-0.445058	-0.695974	0.822645
H	0.602590	2.881384	-2.138704
H	1.619750	3.281949	-0.757764
H	-1.668229	1.143233	-1.554458
H	0.363991	3.063567	1.742098
H	-4.209439	1.731279	0.961828
H	-3.426376	0.440575	1.849092
H	-2.970873	-1.738530	0.774287
H	-4.957124	1.390633	-1.361361
H	-3.634344	-3.350144	-0.964586
H	-5.620977	-0.219648	-3.104413
H	-4.960256	-2.598254	-2.916313

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	1.336555
O1	C14	1.435837
O2	C10	1.208109
O3	C18	1.354373
O3	C17	1.349626
C4	C8	1.511919
C4	C5	1.488624
C4	C7	1.508965
C4	C6	1.516144
C5	C9	1.483521
C5	H26	1.086957
C5	C6	1.536599
C6	C10	1.471418
C6	H27	1.083820
C7	H28	1.092210
C7	H30	1.085701
C7	H29	1.091713
C8	H31	1.091910
C8	H32	1.092084
C8	H33	1.091008
C9	H34	1.085833
C9	C11	1.335191
C11	C12	1.497448
C11	C13	1.497319
C12	H37	1.090053
C12	H36	1.094096
C12	H35	1.093318
C13	H40	1.094914
C13	H38	1.093933
C13	H39	1.089864
C14	H41	1.089170
C14	H42	1.090787
C14	C15	1.487412
C15	C16	1.433463
C15	C17	1.353164
C16	C18	1.354357
C16	H43	1.079123
C17	H44	1.079183
C18	C19	1.490010
C19	H46	1.093700
C19	H45	1.094964
C19	C20	1.504389
C20	C22	1.391435
C20	C21	1.392722
C21	H47	1.083955
C21	C23	1.387502
C22	H48	1.083999
C22	C24	1.389031
C23	C25	1.389045
C23	H49	1.082804
C24	C25	1.387928
C24	H50	1.082754
C25	H51	1.082606

Solvation input


CPCM Dielectric	-0.02479798Eh
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	-1079.74992477	Eh
Nuclear Repulsion	2205.60401064	Eh
Electronic Energy	-3285.35393540	Eh
One Electron Energy	-5850.71384078	Eh
Two Electron Energy	2565.35990538	Eh
Potential Energy	-2154.60544136	Eh
Kinetic Energy	1074.85551660	Eh
Virial Ratio	2.00455355
Dispersion correction	-0.027514982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.25460	-12.87418	-0.61957
y	-13.15076	12.59069	-0.56007
z	3.28931	-4.07966	-0.79036
μ [Debye]			2.92275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74992477	Eh
Final Single Point Energy	-1079.77743975
CPCM Dielectric	-0.02479798	Eh
Nuclear Repulsion	2205.60401064	Eh
Dispersion correction	-0.027514982	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License