Resmethrin_RS_CONF5_octanol

Title:	Resmethrin_RS_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408969
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_CONF5_octanol
O	2.321389	1.363036	0.262927
O	2.178502	1.604109	-1.950687
O	-1.911527	2.023103	1.373668
C	4.175330	-1.007116	-0.181244
C	2.795985	-1.564791	-0.243530
C	3.170940	-0.358493	-1.115961
C	4.678171	-0.321962	1.065753
C	5.264659	-1.782069	-0.888284
C	1.840416	-1.478723	0.886450
C	2.519670	0.957552	-0.983509
C	0.517122	-1.583903	0.744115
C	-0.403917	-1.559849	1.923302
C	-0.124511	-1.721805	-0.607983
C	1.587672	2.577009	0.489652
C	0.122285	2.326202	0.539923
C	-0.796320	2.091363	-0.536738
C	-0.620555	2.266028	1.670298
C	-2.014941	1.913805	0.027412
C	-3.359592	1.604581	-0.530481
C	-3.686465	0.129949	-0.468325
C	-3.676964	-0.643980	-1.624640
C	-3.972737	-0.488207	0.747218
C	-3.939674	-2.006998	-1.570808
C	-4.228349	-1.851015	0.805158
C	-4.210060	-2.616307	-0.354024
H	2.684656	-2.463937	-0.845881
H	3.318397	-0.597013	-2.163058
H	5.156250	-1.060183	1.713378
H	5.432001	0.426747	0.815269
H	3.907104	0.168569	1.652031
H	4.893950	-2.286768	-1.781522
H	6.081044	-1.124017	-1.193310
H	5.682884	-2.544956	-0.228063
H	2.252571	-1.366734	1.884693
H	0.135909	-1.470940	2.866373
H	-1.010362	-2.469061	1.965645
H	-1.108586	-0.726961	1.857454
H	0.166400	-0.912793	-1.282038
H	-1.212178	-1.714077	-0.540663
H	0.162052	-2.655809	-1.098761
H	1.846342	3.326516	-0.258663
H	1.937271	2.937474	1.456220
H	-0.577961	2.063575	-1.592309
H	-0.370932	2.390274	2.713052
H	-3.385288	1.942016	-1.567081
H	-4.118807	2.179968	0.006443
H	-3.459618	-0.177186	-2.578388
H	-3.998232	0.097100	1.658906
H	-3.928279	-2.593012	-2.481189
H	-4.445577	-2.316137	1.758615
H	-4.409511	-3.679358	-0.308259

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	1.436480
O1	C10	1.325645
O2	C10	1.212380
O3	C17	1.346704
O3	C18	1.354639
C4	C6	1.517632
C4	C7	1.509068
C4	C5	1.489118
C4	C8	1.512315
C5	H26	1.087973
C5	C9	1.482354
C5	C6	1.535214
C6	C10	1.474337
C6	H27	1.083996
C7	H30	1.085766
C7	H29	1.091589
C7	H28	1.092222
C8	H33	1.092154
C8	H31	1.090881
C8	H32	1.092043
C9	H34	1.085773
C9	C11	1.335076
C11	C12	1.496454
C11	C13	1.502957
C12	H37	1.092976
C12	H36	1.093725
C12	H35	1.090275
C13	H39	1.089776
C13	H40	1.093318
C13	H38	1.092465
C14	C15	1.487545
C14	H42	1.089224
C14	H41	1.090251
C15	C17	1.353950
C15	C16	1.434637
C16	H43	1.078278
C16	C18	1.354559
C17	H44	1.079391
C18	C19	1.488271
C19	H46	1.093510
C19	C20	1.511704
C19	H45	1.090441
C20	C22	1.393418
C20	C21	1.391446
C21	C23	1.389148
C21	H47	1.083869
C22	H48	1.083702
C22	C24	1.387782
C23	H49	1.082745
C23	C25	1.387418
C24	H50	1.082870
C24	C25	1.389140
C25	H51	1.082568

Solvation input


CPCM Dielectric	-0.02495939Eh
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	-1079.74702831	Eh
Nuclear Repulsion	2253.02656517	Eh
Electronic Energy	-3332.77359348	Eh
One Electron Energy	-5945.50381521	Eh
Two Electron Energy	2612.73022174	Eh
Potential Energy	-2154.59755705	Eh
Kinetic Energy	1074.85052874	Eh
Virial Ratio	2.00455552
Dispersion correction	-0.030510823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.89683	-10.93842	-0.04159
y	-13.90958	13.39796	-0.51162
z	2.63900	-1.77585	0.86316
μ [Debye]			2.55261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74702831	Eh
Final Single Point Energy	-1079.77753913
CPCM Dielectric	-0.02495939	Eh
Nuclear Repulsion	2253.02656517	Eh
Dispersion correction	-0.030510823	Eh

Report data

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