Resmethrin_RR_CONF702_water

Title:	Resmethrin_RR_CONF702_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445078
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_CONF702_water
O	1.594484	-1.980450	-0.419648
O	0.697726	-0.447939	-1.779169
O	-2.891982	-2.231262	-0.247352
C	2.138239	1.480889	0.290784
C	2.831669	1.461071	-1.028274
C	2.514128	0.145221	-0.337879
C	2.916305	1.845006	1.532218
C	0.694605	1.915858	0.355196
C	4.238935	1.888518	-1.213723
C	1.507370	-0.751297	-0.930803
C	4.946752	1.699969	-2.331249
C	6.351031	2.204955	-2.459529
C	4.413954	0.987438	-3.536267
C	0.643528	-2.962540	-0.860314
C	-0.717535	-2.668342	-0.342169
C	-1.085004	-2.423428	1.020497
C	-1.853793	-2.532507	-1.061112
C	-2.411427	-2.157374	1.021331
C	-3.351557	-1.724474	2.081375
C	-3.776872	-0.278265	1.941680
C	-5.052689	0.116629	2.333507
C	-2.899039	0.688618	1.457484
C	-5.442239	1.446920	2.249539
C	-3.285755	2.018384	1.369910
C	-4.559311	2.403686	1.766745
H	2.178944	1.661293	-1.872802
H	3.340845	-0.363234	0.145024
H	2.977173	2.929523	1.642868
H	3.932358	1.452044	1.524887
H	2.418960	1.451211	2.420230
H	0.172106	1.406130	1.167029
H	0.147628	1.733849	-0.567438
H	0.644138	2.987665	0.556409
H	4.714292	2.406670	-0.386317
H	7.046286	1.383856	-2.651698
H	6.444319	2.891160	-3.305267
H	6.683715	2.728091	-1.563233
H	3.447212	0.515265	-3.367511
H	4.308596	1.675952	-4.379152
H	5.111014	0.211477	-3.861310
H	1.025344	-3.900109	-0.458379
H	0.642833	-3.041149	-1.948940
H	-0.438398	-2.425668	1.884108
H	-2.068535	-2.621163	-2.114686
H	-2.854335	-1.867938	3.043760
H	-4.237991	-2.363871	2.097433
H	-5.749732	-0.624395	2.707092
H	-1.901328	0.406096	1.142403
H	-6.438872	1.734717	2.558661
H	-2.587309	2.753294	0.989053
H	-4.862786	3.440102	1.696862

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	1.334048
O1	C14	1.436316
O2	C10	1.211311
O3	C17	1.353067
O3	C18	1.358657
C4	C5	1.490353
C4	C7	1.509678
C4	C8	1.509114
C4	C6	1.523325
C5	C9	1.482397
C5	H26	1.085986
C5	C6	1.519519
C6	H27	1.084058
C6	C10	1.472707
C7	H28	1.091845
C7	H29	1.089420
C7	H30	1.091326
C8	H33	1.091698
C8	H32	1.087918
C8	H31	1.091742
C9	H34	1.085839
C9	C11	1.336196
C11	C12	1.497820
C11	C13	1.497879
C12	H36	1.093093
C12	H37	1.089815
C12	H35	1.092937
C13	H40	1.092548
C13	H38	1.089044
C13	H39	1.093438
C14	C15	1.485772
C14	H42	1.091461
C14	H41	1.089207
C15	C16	1.432437
C15	C17	1.351448
C16	C18	1.352843
C16	H43	1.078855
C17	H44	1.078885
C18	C19	1.481533
C19	H45	1.092701
C19	H46	1.093093
C19	C20	1.513911
C20	C21	1.391826
C20	C22	1.392803
C21	H47	1.083767
C21	C23	1.388695
C22	H48	1.083754
C22	C24	1.387622
C23	H49	1.082433
C23	C25	1.388544
C24	H50	1.083038
C24	C25	1.388481
C25	H51	1.082192

Solvation input


CPCM Dielectric	-0.03115914Eh
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	-1079.73957661	Eh
Nuclear Repulsion	2130.66067876	Eh
Electronic Energy	-3210.40025537	Eh
One Electron Energy	-5700.88275022	Eh
Two Electron Energy	2490.48249485	Eh
Potential Energy	-2154.59950520	Eh
Kinetic Energy	1074.85992859	Eh
Virial Ratio	2.00453980
Dispersion correction	-0.024545044	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.61120	-21.72655	0.88465
y	15.47852	-15.80270	-0.32418
z	-2.59915	3.51789	0.91874
μ [Debye]			3.34494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73957661	Eh
Final Single Point Energy	-1079.76412166
CPCM Dielectric	-0.03115914	Eh
Nuclear Repulsion	2130.66067876	Eh
Dispersion correction	-0.024545044	Eh

Report data

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