Resmethrin_RR_CONF91_water

Title:	Resmethrin_RR_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415885
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_CONF91_water
O	1.748418	-2.192733	-0.109756
O	0.994409	-1.234079	-1.985975
O	-2.144848	-2.797391	1.665204
C	1.761715	1.311915	-0.267050
C	2.700156	1.146005	-1.426885
C	2.447259	-0.025307	-0.514547
C	2.230373	2.078099	0.944331
C	0.284910	1.472196	-0.534375
C	4.047378	1.767899	-1.437460
C	1.659453	-1.183871	-0.974964
C	4.386033	2.855245	-2.135742
C	5.778164	3.408071	-2.090859
C	3.432487	3.616161	-3.004014
C	0.890093	-3.335477	-0.295413
C	-0.472396	-3.046905	0.225704
C	-1.570661	-2.408841	-0.439358
C	-0.886796	-3.257618	1.497391
C	-2.555836	-2.278617	0.478751
C	-3.883075	-1.612990	0.448629
C	-3.814329	-0.259947	1.117390
C	-3.344543	0.844487	0.410480
C	-4.159996	-0.104161	2.455731
C	-3.228212	2.082179	1.026508
C	-4.043252	1.133854	3.075855
C	-3.577827	2.230400	2.363162
H	2.205821	1.082182	-2.391691
H	3.230162	-0.270591	0.195484
H	2.090340	3.150363	0.792044
H	3.283535	1.910376	1.166936
H	1.654836	1.792297	1.826635
H	-0.030662	1.035905	-1.479620
H	0.031014	2.533508	-0.566685
H	-0.308448	1.019200	0.262511
H	4.806738	1.295981	-0.820119
H	6.436859	2.815485	-1.456165
H	6.217146	3.447373	-3.091005
H	5.778366	4.434148	-1.714311
H	3.778205	3.630919	-4.040783
H	2.420566	3.215239	-2.992491
H	3.379034	4.659966	-2.684174
H	1.361416	-4.129683	0.279857
H	0.874936	-3.639977	-1.341535
H	-1.618396	-2.087420	-1.467206
H	-0.410661	-3.713045	2.352053
H	-4.635349	-2.238256	0.935082
H	-4.182187	-1.501617	-0.594233
H	-3.063783	0.732354	-0.630767
H	-4.527019	-0.954863	3.017677
H	-2.863477	2.931245	0.462574
H	-4.317680	1.241490	4.117401
H	-3.488633	3.195188	2.845344

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	1.441199
O1	C10	1.332029
O2	C10	1.211176
O3	C17	1.350061
O3	C18	1.358568
C4	C6	1.522954
C4	C5	1.501138
C4	C7	1.508019
C4	C8	1.509339
C5	C6	1.506084
C5	C9	1.483870
C5	H26	1.085952
C6	H27	1.085009
C6	C10	1.474752
C7	H30	1.091506
C7	H29	1.089419
C7	H28	1.092040
C8	H31	1.087853
C8	H32	1.091737
C8	H33	1.091928
C9	H34	1.086482
C9	C11	1.335892
C11	C12	1.498553
C11	C13	1.497378
C12	H37	1.092988
C12	H35	1.089896
C12	H36	1.092951
C13	H38	1.092991
C13	H40	1.093016
C13	H39	1.088511
C14	H42	1.089643
C14	H41	1.088046
C14	C15	1.487015
C15	C16	1.433743
C15	C17	1.354000
C16	H43	1.077990
C16	C18	1.352942
C17	H44	1.079150
C18	C19	1.485103
C19	H45	1.092479
C19	H46	1.090611
C19	C20	1.510858
C20	C22	1.391011
C20	C21	1.392909
C21	H47	1.084249
C21	C23	1.387409
C22	C24	1.389555
C22	H48	1.083597
C23	H49	1.082574
C23	C25	1.389548
C24	C25	1.388152
C24	H50	1.082458
C25	H51	1.082253

Solvation input


CPCM Dielectric	-0.02949417Eh
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	-1079.73964373	Eh
Nuclear Repulsion	2143.77209342	Eh
Electronic Energy	-3223.51173715	Eh
One Electron Energy	-5727.13781758	Eh
Two Electron Energy	2503.62608043	Eh
Potential Energy	-2154.60081412	Eh
Kinetic Energy	1074.86117039	Eh
Virial Ratio	2.00453870
Dispersion correction	-0.025149000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.64819	-16.38001	0.26817
y	23.66284	-23.27158	0.39127
z	-6.38236	7.03651	0.65415
μ [Debye]			2.05386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73964373	Eh
Final Single Point Energy	-1079.76479273
CPCM Dielectric	-0.02949417	Eh
Nuclear Repulsion	2143.77209342	Eh
Dispersion correction	-0.025149000	Eh

Report data

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