Bioresmethrin_CONF62_octanol

Title:	Bioresmethrin_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454613
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF62_octanol
O	-1.748958	2.364344	0.788802
O	-2.051603	1.599738	-1.290364
O	2.549234	2.526308	0.657205
C	-3.941194	-0.476792	0.125438
C	-2.591291	-1.083464	-0.104341
C	-2.703448	0.267375	0.588548
C	-4.725671	0.002413	-1.071483
C	-4.823827	-1.022166	1.222926
C	-2.073806	-2.237355	0.656570
C	-2.157488	1.455135	-0.094308
C	-1.455806	-3.309191	0.148264
C	-0.946235	-4.397830	1.045138
C	-1.199351	-3.536924	-1.310917
C	-0.961355	3.473904	0.317849
C	0.453670	3.049615	0.147591
C	1.051266	2.371606	-0.964682
C	1.418584	3.112249	1.095722
C	2.317903	2.069637	-0.597364
C	3.387066	1.270746	-1.245047
C	3.519037	-0.102856	-0.622402
C	4.742174	-0.551019	-0.137056
C	2.411881	-0.945087	-0.528918
C	4.861386	-1.814011	0.431515
C	2.527380	-2.204448	0.039052
C	3.754076	-2.643966	0.522269
H	-2.253023	-1.012463	-1.132405
H	-2.547171	0.260695	1.661686
H	-4.097223	0.288361	-1.911610
H	-5.387213	-0.795182	-1.415938
H	-5.352921	0.858276	-0.812849
H	-5.573346	-0.282885	1.512191
H	-5.353968	-1.912910	0.879285
H	-4.270437	-1.292876	2.121471
H	-2.196114	-2.192287	1.734967
H	-1.442051	-5.348744	0.831619
H	-1.096234	-4.169827	2.100446
H	0.122687	-4.568191	0.887361
H	-1.703310	-2.827621	-1.964824
H	-1.524191	-4.538802	-1.602792
H	-0.128430	-3.487000	-1.528954
H	-1.048653	4.227709	1.098861
H	-1.381756	3.888653	-0.598476
H	0.592687	2.129095	-1.909737
H	1.438893	3.532326	2.089905
H	4.345623	1.793070	-1.194856
H	3.138136	1.175949	-2.304393
H	5.611458	0.093229	-0.200196
H	1.447732	-0.612685	-0.897385
H	5.821422	-2.145842	0.806342
H	1.656412	-2.844905	0.107094
H	3.843440	-3.626826	0.967197

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	1.331706
O1	C14	1.439875
O2	C10	1.209410
O3	C17	1.346846
O3	C18	1.354993
C4	C6	1.516664
C4	C7	1.509192
C4	C5	1.497694
C4	C8	1.510283
C5	H26	1.084611
C5	C9	1.475886
C5	C6	1.522314
C6	C10	1.474835
C6	H27	1.084478
C7	H28	1.087440
C7	H30	1.092170
C7	H29	1.091991
C8	H33	1.089453
C8	H32	1.092046
C8	H31	1.091783
C9	C11	1.337584
C9	H34	1.086246
C11	C13	1.498947
C11	C12	1.499727
C12	H37	1.093851
C12	H35	1.093463
C12	H36	1.090028
C13	H39	1.092919
C13	H38	1.088430
C13	H40	1.094031
C14	H41	1.088955
C14	C15	1.487046
C14	H42	1.090140
C15	C17	1.354228
C15	C16	1.433167
C16	H43	1.078070
C16	C18	1.352951
C17	H44	1.079480
C18	C19	1.483519
C19	C20	1.513897
C19	H46	1.092322
C19	H45	1.092782
C20	C22	1.394233
C20	C21	1.390135
C21	C23	1.390192
C21	H47	1.083834
C22	C24	1.386333
C22	H48	1.084363
C23	C25	1.386794
C23	H49	1.082717
C24	H50	1.083236
C24	C25	1.389769
C25	H51	1.082571

Solvation input


CPCM Dielectric	-0.02488402Eh
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	-1079.75276495	Eh
Nuclear Repulsion	2166.76424075	Eh
Electronic Energy	-3246.51700569	Eh
One Electron Energy	-5772.76810998	Eh
Two Electron Energy	2526.25110429	Eh
Potential Energy	-2154.61012120	Eh
Kinetic Energy	1074.85735626	Eh
Virial Ratio	2.00455447
Dispersion correction	-0.024779432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.06142	16.03607	-0.02535
y	-21.37240	21.01012	-0.36228
z	-0.47142	1.03172	0.56030
μ [Debye]			1.69717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75276495	Eh
Final Single Point Energy	-1079.77754438
CPCM Dielectric	-0.02488402	Eh
Nuclear Repulsion	2166.76424075	Eh
Dispersion correction	-0.024779432	Eh

Report data

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