Resmethrin_RS_CONF112_octanol

Title:	Resmethrin_RS_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415825
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_RS_CONF112_octanol
O	2.040497	2.217568	-0.244046
O	1.653561	0.741891	1.388841
O	-2.066901	3.623980	-0.969419
C	3.742854	-1.024864	-0.106270
C	2.435145	-1.389007	-0.735755
C	2.825420	0.078239	-0.601579
C	3.955054	-1.270631	1.365633
C	4.993265	-1.228377	-0.928089
C	1.314935	-2.000337	0.024989
C	2.116832	1.003314	0.302674
C	1.104787	-3.316699	0.115621
C	-0.059945	-3.866267	0.881865
C	1.986859	-4.347417	-0.519461
C	1.282916	3.232538	0.436089
C	-0.150452	3.163078	0.047641
C	-1.120813	2.170362	0.404719
C	-0.789247	4.014412	-0.788513
C	-2.261738	2.495378	-0.247547
C	-3.613507	1.873730	-0.303376
C	-3.568986	0.382804	-0.086673
C	-2.799332	-0.428637	-0.920349
C	-4.303880	-0.213757	0.931293
C	-2.768967	-1.802354	-0.740593
C	-4.280005	-1.592307	1.111643
C	-3.512203	-2.390107	0.277343
H	2.513675	-1.731597	-1.763951
H	3.137327	0.545663	-1.528168
H	3.046857	-1.200817	1.957175
H	4.358499	-2.275561	1.507733
H	4.680491	-0.566038	1.777746
H	5.371412	-2.246011	-0.808153
H	4.815457	-1.064590	-1.991848
H	5.784563	-0.544170	-0.614386
H	0.616577	-1.340641	0.526931
H	-0.661775	-3.080111	1.336783
H	0.278611	-4.533989	1.678804
H	-0.711297	-4.463397	0.237930
H	2.864151	-3.926066	-1.008859
H	1.433235	-4.925381	-1.266034
H	2.336354	-5.066891	0.226436
H	1.718648	4.176275	0.112741
H	1.417360	3.153751	1.514761
H	-0.981901	1.323434	1.056704
H	-0.470618	4.902928	-1.312335
H	-4.062787	2.090644	-1.277346
H	-4.271209	2.333798	0.440354
H	-2.216107	0.018636	-1.717120
H	-4.903373	0.403017	1.590895
H	-2.163484	-2.416406	-1.395778
H	-4.861643	-2.039730	1.907840
H	-3.490555	-3.463411	0.417362

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	1.333845
O1	C14	1.437594
O2	C10	1.209430
O3	C17	1.348171
O3	C18	1.353811
C4	C6	1.517845
C4	C7	1.507292
C4	C8	1.510077
C4	C5	1.496314
C5	H26	1.086610
C5	C9	1.485707
C5	C6	1.524181
C6	H27	1.083669
C6	C10	1.474969
C7	H28	1.086102
C7	H29	1.092174
C7	H30	1.092038
C8	H31	1.092227
C8	H33	1.092109
C8	H32	1.090883
C9	H34	1.083904
C9	C11	1.336108
C11	C13	1.497918
C11	C12	1.498584
C12	H35	1.089583
C12	H36	1.093428
C12	H37	1.093378
C13	H40	1.093687
C13	H38	1.089352
C13	H39	1.094492
C14	H41	1.088603
C14	H42	1.089870
C14	C15	1.486694
C15	C16	1.433384
C15	C17	1.353507
C16	H43	1.077807
C16	C18	1.353808
C17	H44	1.079525
C18	C19	1.488906
C19	C20	1.507250
C19	H45	1.094313
C19	H46	1.094243
C20	C21	1.394926
C20	C22	1.390039
C21	H47	1.083997
C21	C23	1.385761
C22	C24	1.390502
C22	H48	1.083917
C23	H49	1.083022
C23	C25	1.390700
C24	H50	1.082783
C24	C25	1.386384
C25	H51	1.082615

Solvation input


CPCM Dielectric	-0.02370692Eh
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	-1079.74913541	Eh
Nuclear Repulsion	2182.71098176	Eh
Electronic Energy	-3262.46011717	Eh
One Electron Energy	-5805.07165920	Eh
Two Electron Energy	2542.61154203	Eh
Potential Energy	-2154.60013143	Eh
Kinetic Energy	1074.85099602	Eh
Virial Ratio	2.00455704
Dispersion correction	-0.026242010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.63611	-14.31539	0.32073
y	-24.35352	24.15739	-0.19613
z	1.25826	-2.01602	-0.75775
μ [Debye]			2.15007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74913541	Eh
Final Single Point Energy	-1079.77537742
CPCM Dielectric	-0.02370692	Eh
Nuclear Repulsion	2182.71098176	Eh
Dispersion correction	-0.026242010	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License