Resmethrin_RS_CONF959_octanol

Title:	Resmethrin_RS_CONF959_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444897
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_CONF959_octanol
O	1.056267	0.497314	0.291788
O	3.158784	1.170897	0.609580
O	-3.089430	1.712161	0.946712
C	3.868681	-1.242895	-1.260963
C	3.940097	-1.774307	0.128188
C	2.702184	-0.999049	-0.317307
C	4.766314	-0.110138	-1.693952
C	3.585925	-2.228163	-2.370386
C	4.908657	-1.257470	1.128361
C	2.378479	0.325470	0.239399
C	4.681855	-1.143260	2.438826
C	5.740544	-0.643760	3.372978
C	3.367417	-1.465606	3.079380
C	0.565357	1.739034	0.819689
C	-0.900243	1.764471	0.593901
C	-1.580094	1.916667	-0.658056
C	-1.873027	1.643662	1.525789
C	-2.904683	1.878199	-0.384790
C	-4.115882	1.938525	-1.241147
C	-4.836894	0.612527	-1.302725
C	-6.076735	0.439618	-0.698725
C	-4.253911	-0.468345	-1.960989
C	-6.727156	-0.787504	-0.755775
C	-4.899900	-1.693400	-2.020274
C	-6.140935	-1.856906	-1.416094
H	3.729539	-2.837685	0.219535
H	1.828152	-1.609908	-0.510866
H	5.696907	-0.516280	-2.099537
H	4.292690	0.471775	-2.487764
H	5.033022	0.576881	-0.894223
H	4.513863	-2.678651	-2.730003
H	2.933112	-3.037653	-2.039948
H	3.104653	-1.738338	-3.219386
H	5.891016	-0.985984	0.751481
H	5.978123	-1.388387	4.137338
H	5.400467	0.247986	3.906827
H	6.664075	-0.390259	2.852106
H	2.651269	-1.914636	2.393498
H	2.910679	-0.563322	3.496246
H	3.501873	-2.154561	3.917589
H	1.048468	2.577274	0.312909
H	0.797934	1.809625	1.885214
H	-1.132950	2.040378	-1.632428
H	-1.847712	1.517075	2.597421
H	-3.800046	2.239403	-2.241989
H	-4.795859	2.715307	-0.881212
H	-6.541911	1.271151	-0.182291
H	-3.285009	-0.349282	-2.432926
H	-7.693807	-0.905733	-0.282577
H	-4.435813	-2.522285	-2.539775
H	-6.647159	-2.812704	-1.461932

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	1.435807
O1	C10	1.334361
O2	C10	1.208576
O3	C17	1.348947
O3	C18	1.354473
C4	C5	1.489040
C4	C8	1.510471
C4	C7	1.508762
C4	C6	1.520086
C5	H26	1.087866
C5	C9	1.485118
C5	C6	1.527062
C6	H27	1.083765
C6	C10	1.472772
C7	H30	1.087518
C7	H28	1.093368
C7	H29	1.092282
C8	H33	1.091949
C8	H32	1.091159
C8	H31	1.092398
C9	C11	1.334841
C9	H34	1.086634
C11	C12	1.497652
C11	C13	1.497319
C12	H37	1.090174
C12	H36	1.093553
C12	H35	1.093233
C13	H40	1.093312
C13	H38	1.088545
C13	H39	1.093848
C14	H41	1.092185
C14	C15	1.483108
C14	H42	1.092895
C15	C17	1.352523
C15	C16	1.432745
C16	C18	1.353030
C16	H43	1.079186
C17	H44	1.079380
C18	C19	1.484584
C19	H45	1.091771
C19	H46	1.093303
C19	C20	1.510603
C20	C21	1.389935
C20	C22	1.393365
C21	H47	1.083762
C21	C23	1.390011
C22	H48	1.084284
C22	C24	1.386209
C23	H49	1.082732
C23	C25	1.386830
C24	H50	1.082732
C24	C25	1.389941
C25	H51	1.082550

Solvation input


CPCM Dielectric	-0.02726331Eh
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	-1079.75190357	Eh
Nuclear Repulsion	2057.81336276	Eh
Electronic Energy	-3137.56526633	Eh
One Electron Energy	-5554.95172695	Eh
Two Electron Energy	2417.38646062	Eh
Potential Energy	-2154.60951031	Eh
Kinetic Energy	1074.85760674	Eh
Virial Ratio	2.00455344
Dispersion correction	-0.022585439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.33864	-24.89974	-0.56110
y	-10.36180	9.84430	-0.51750
z	1.00255	-1.39948	-0.39693
μ [Debye]			2.18682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75190357	Eh
Final Single Point Energy	-1079.77448901
CPCM Dielectric	-0.02726331	Eh
Nuclear Repulsion	2057.81336276	Eh
Dispersion correction	-0.022585439	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License