Resmethrin_RR_CONF679_octanol

Title:	Resmethrin_RR_CONF679_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409317
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_CONF679_octanol
O	1.148645	-1.482221	-1.408012
O	2.415757	-2.543699	0.093596
O	-1.673658	-3.284870	1.496017
C	2.249261	0.951043	0.280223
C	2.657428	0.975179	-1.166192
C	2.883292	-0.274936	-0.357634
C	3.095516	1.684036	1.291036
C	0.777768	0.962413	0.615894
C	3.833978	1.754009	-1.628755
C	2.139557	-1.541727	-0.525125
C	3.780230	2.960583	-2.199537
C	5.025485	3.668186	-2.639825
C	2.505590	3.707752	-2.443250
C	0.283543	-2.624550	-1.523834
C	-0.672550	-2.686878	-0.388384
C	-1.736367	-1.767407	-0.112118
C	-0.684929	-3.579583	0.627335
C	-2.305644	-2.174259	1.046366
C	-3.439731	-1.659623	1.861980
C	-3.757887	-0.225017	1.534972
C	-4.942989	0.119283	0.895952
C	-2.859035	0.786676	1.871128
C	-5.231013	1.447087	0.601246
C	-3.142288	2.111501	1.577744
C	-4.332191	2.446274	0.941626
H	1.824661	0.936725	-1.861646
H	3.904743	-0.455968	-0.037356
H	4.162242	1.608477	1.080867
H	2.927545	1.286741	2.294277
H	2.837732	2.745594	1.309246
H	0.449264	1.988147	0.798380
H	0.574843	0.388537	1.522845
H	0.153405	0.564458	-0.181327
H	4.809992	1.299903	-1.480527
H	4.997987	3.885740	-3.711100
H	5.129808	4.631622	-2.133417
H	5.924322	3.084821	-2.439314
H	1.621614	3.185427	-2.080543
H	2.535358	4.685197	-1.954350
H	2.365334	3.903717	-3.509808
H	0.865073	-3.543510	-1.607824
H	-0.238449	-2.471961	-2.467545
H	-2.025813	-0.913870	-0.704902
H	-0.074228	-4.438947	0.856961
H	-3.187103	-1.750642	2.922843
H	-4.326477	-2.281805	1.707217
H	-5.651341	-0.655721	0.627444
H	-1.929383	0.535122	2.369109
H	-6.161175	1.697883	0.107236
H	-2.435892	2.885606	1.849890
H	-4.556116	3.481085	0.715794

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	1.328509
O1	C14	1.437613
O2	C10	1.209566
O3	C18	1.354640
O3	C17	1.348721
C4	C6	1.520487
C4	C8	1.509336
C4	C5	1.503097
C4	C7	1.508366
C5	C6	1.505845
C5	H26	1.085650
C5	C9	1.484860
C6	H27	1.085685
C6	C10	1.478497
C7	H28	1.089855
C7	H30	1.092561
C7	H29	1.092039
C8	H32	1.092279
C8	H31	1.092404
C8	H33	1.088007
C9	C11	1.335852
C9	H34	1.086640
C11	C13	1.497453
C11	C12	1.498404
C12	H36	1.093408
C12	H35	1.093488
C12	H37	1.090150
C13	H40	1.093444
C13	H39	1.093301
C13	H38	1.088941
C14	C15	1.485680
C14	H42	1.089197
C14	H41	1.090742
C15	C16	1.432989
C15	C17	1.352317
C16	H43	1.078748
C16	C18	1.353399
C17	H44	1.078977
C18	C19	1.488701
C19	H45	1.094320
C19	H46	1.094249
C19	C20	1.505408
C20	C22	1.394438
C20	C21	1.389732
C21	H47	1.083739
C21	C23	1.390278
C22	H48	1.084213
C22	C24	1.386170
C23	C25	1.386403
C23	H49	1.082657
C24	C25	1.390176
C24	H50	1.082727
C25	H51	1.082579

Solvation input


CPCM Dielectric	-0.02564445Eh
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	-1079.75137156	Eh
Nuclear Repulsion	2143.52914848	Eh
Electronic Energy	-3223.28052004	Eh
One Electron Energy	-5725.90452130	Eh
Two Electron Energy	2502.62400126	Eh
Potential Energy	-2154.61310307	Eh
Kinetic Energy	1074.86173151	Eh
Virial Ratio	2.00454909
Dispersion correction	-0.025643664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.74905	-14.52308	-0.77403
y	24.97645	-23.64467	1.33178
z	-5.54550	4.96643	-0.57906
μ [Debye]			4.18284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75137156	Eh
Final Single Point Energy	-1079.77701522
CPCM Dielectric	-0.02564445	Eh
Nuclear Repulsion	2143.52914848	Eh
Dispersion correction	-0.025643664	Eh

Report data

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