Resmethrin_RR_CONF1069_octanol

Title:	Resmethrin_RR_CONF1069_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445446
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_CONF1069_octanol
O	0.975320	0.396428	-0.659296
O	2.104410	2.186407	-1.364034
O	-3.156991	-1.142453	-0.566181
C	4.337995	0.842671	0.437213
C	4.653600	0.704021	-1.013277
C	3.286546	0.284686	-0.512932
C	4.914441	-0.156879	1.410478
C	4.176504	2.222407	1.026533
C	5.619568	-0.307267	-1.519333
C	2.098297	1.071732	-0.893416
C	5.513061	-0.962213	-2.678157
C	6.556030	-1.941849	-3.122836
C	4.364603	-0.785744	-3.622647
C	-0.263243	1.050006	-0.977319
C	-1.366116	0.163375	-0.535068
C	-1.699216	-0.204871	0.808192
C	-2.286090	-0.442127	-1.320494
C	-2.793835	-0.996839	0.730101
C	-3.657961	-1.630116	1.761240
C	-4.892424	-0.803163	2.034795
C	-4.914687	0.098095	3.095176
C	-6.008995	-0.894382	1.208106
C	-6.029393	0.891982	3.327408
C	-7.123671	-0.099248	1.436141
C	-7.136765	0.798095	2.495650
H	4.641441	1.641513	-1.564731
H	3.106108	-0.780530	-0.418439
H	4.291152	-0.225184	2.304170
H	5.913821	0.146508	1.729935
H	4.991148	-1.158572	0.986934
H	5.135976	2.572347	1.412545
H	3.471750	2.213993	1.860759
H	3.831155	2.958334	0.303548
H	6.494007	-0.492683	-0.901217
H	6.119363	-2.929949	-3.291316
H	7.001280	-1.636502	-4.073440
H	7.360025	-2.049019	-2.394531
H	4.723480	-0.501631	-4.615379
H	3.821959	-1.726385	-3.751867
H	3.650980	-0.029921	-3.299147
H	-0.326180	1.239552	-2.051355
H	-0.313264	2.011787	-0.462242
H	-1.191209	0.096023	1.711426
H	-2.437041	-0.461903	-2.389023
H	-3.072192	-1.736053	2.675071
H	-3.939613	-2.638005	1.445596
H	-4.052875	0.176833	3.748049
H	-6.010883	-1.594709	0.380922
H	-6.032274	1.584643	4.159704
H	-7.984005	-0.179901	0.783681
H	-8.005731	1.418683	2.673532

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	1.331137
O1	C14	1.436085
O2	C10	1.209967
O3	C18	1.354043
O3	C17	1.348300
C4	C7	1.509515
C4	C8	1.508989
C4	C5	1.490890
C4	C6	1.523046
C5	H26	1.087723
C5	C6	1.514934
C5	C9	1.487243
C6	C10	1.475176
C6	H27	1.084515
C7	H28	1.091714
C7	H29	1.092180
C7	H30	1.090258
C8	H32	1.092100
C8	H31	1.091810
C8	H33	1.087916
C9	C11	1.335354
C9	H34	1.086780
C11	C13	1.497384
C11	C12	1.498403
C12	H35	1.093346
C12	H36	1.093221
C12	H37	1.090102
C13	H38	1.093174
C13	H39	1.093602
C13	H40	1.088659
C14	H42	1.092167
C14	C15	1.482575
C14	H41	1.092448
C15	C16	1.432099
C15	C17	1.352730
C16	C18	1.353330
C16	H43	1.079092
C17	H44	1.079320
C18	C19	1.486944
C19	H46	1.093069
C19	H45	1.090612
C19	C20	1.510822
C20	C22	1.392288
C20	C21	1.391822
C21	C23	1.388077
C21	H47	1.084049
C22	C24	1.388071
C22	H48	1.083833
C23	C25	1.388131
C23	H49	1.082822
C24	C25	1.388508
C24	H50	1.082767
C25	H51	1.082531

Solvation input


CPCM Dielectric	-0.02534116Eh
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	-1079.75426637	Eh
Nuclear Repulsion	2013.78609639	Eh
Electronic Energy	-3093.54036275	Eh
One Electron Energy	-5466.47979344	Eh
Two Electron Energy	2372.93943069	Eh
Potential Energy	-2154.61154369	Eh
Kinetic Energy	1074.85727733	Eh
Virial Ratio	2.00455594
Dispersion correction	-0.021799724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.37808	-29.32811	0.04997
y	-2.49135	1.56029	-0.93106
z	-2.77583	3.29534	0.51950
μ [Debye]			2.71301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75426637	Eh
Final Single Point Energy	-1079.77606609
CPCM Dielectric	-0.02534116	Eh
Nuclear Repulsion	2013.78609639	Eh
Dispersion correction	-0.021799724	Eh

Report data

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