Bioresmethrin_CONF517_octanol

Title:	Bioresmethrin_CONF517_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454588
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_CONF517_octanol
O	-1.937414	2.201439	0.318978
O	-1.816522	0.709509	-1.342879
O	2.094115	1.179044	0.863940
C	-4.439086	-0.429086	-0.036222
C	-3.268391	-1.217842	0.436861
C	-3.238572	0.303136	0.541802
C	-4.736023	-0.382840	-1.514940
C	-5.684996	-0.368458	0.814582
C	-3.286001	-2.046825	1.666115
C	-2.274213	1.052931	-0.278758
C	-2.197771	-2.525704	2.275761
C	-2.305247	-3.391182	3.493474
C	-0.800782	-2.254348	1.807764
C	-0.897039	2.975366	-0.272647
C	0.442115	2.373533	-0.012868
C	1.651249	2.648483	-0.727074
C	0.776537	1.476836	0.944003
C	2.620168	1.896841	-0.151068
C	4.056856	1.689197	-0.463893
C	4.325411	0.302928	-1.003241
C	5.087660	-0.611353	-0.285467
C	3.794131	-0.084384	-2.231950
C	5.318037	-1.888212	-0.784765
C	4.021579	-1.356937	-2.732589
C	4.786226	-2.264487	-2.009064
H	-2.638044	-1.596575	-0.363217
H	-3.392272	0.710642	1.534414
H	-3.853113	-0.518612	-2.134964
H	-5.436931	-1.180537	-1.769396
H	-5.203038	0.563769	-1.794324
H	-5.467544	-0.340909	1.882349
H	-6.263297	0.526596	0.577150
H	-6.325058	-1.232992	0.625881
H	-4.258242	-2.294122	2.082176
H	-1.820563	-4.358101	3.332561
H	-3.341267	-3.578566	3.776205
H	-1.799920	-2.932171	4.347462
H	-0.181504	-1.892713	2.632671
H	-0.746677	-1.520756	1.004294
H	-0.326274	-3.172909	1.451039
H	-0.979160	3.958925	0.192210
H	-1.062070	3.109747	-1.343966
H	1.775264	3.313290	-1.567834
H	0.217770	0.980402	1.722108
H	4.667567	1.864057	0.425948
H	4.350846	2.441788	-1.198117
H	5.507325	-0.325350	0.671967
H	3.193050	0.616303	-2.800603
H	5.914747	-2.588728	-0.214202
H	3.602186	-1.641255	-3.689458
H	4.964917	-3.258400	-2.399139

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	1.425259
O1	C10	1.337831
O2	C10	1.208211
O3	C18	1.349891
O3	C17	1.353182
C4	C7	1.508946
C4	C6	1.520360
C4	C8	1.509912
C4	C5	1.488781
C5	C9	1.482764
C5	H26	1.086693
C5	C6	1.524886
C6	H27	1.083957
C6	C10	1.471564
C7	H30	1.091891
C7	H29	1.091943
C7	H28	1.087379
C8	H31	1.090032
C8	H32	1.091754
C8	H33	1.092111
C9	H34	1.086055
C9	C11	1.336128
C11	C12	1.497808
C11	C13	1.498077
C12	H36	1.090132
C12	H37	1.093317
C12	H35	1.093501
C13	H40	1.093693
C13	H39	1.089334
C13	H38	1.093049
C14	C15	1.490980
C14	H41	1.090974
C14	H42	1.092254
C15	C17	1.353331
C15	C16	1.430976
C16	C18	1.354826
C16	H43	1.078993
C17	H44	1.078941
C18	C19	1.484940
C19	H46	1.091745
C19	C20	1.511542
C19	H45	1.093326
C20	C22	1.393555
C20	C21	1.390012
C21	C23	1.390231
C21	H47	1.083788
C22	H48	1.084263
C22	C24	1.386277
C23	H49	1.082741
C23	C25	1.386836
C24	H50	1.082740
C24	C25	1.389899
C25	H51	1.082567

Solvation input


CPCM Dielectric	-0.02644640Eh
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	-1079.75246655	Eh
Nuclear Repulsion	2115.01658470	Eh
Electronic Energy	-3194.76905125	Eh
One Electron Energy	-5669.53343397	Eh
Two Electron Energy	2474.76438273	Eh
Potential Energy	-2154.60718913	Eh
Kinetic Energy	1074.85472258	Eh
Virial Ratio	2.00455666
Dispersion correction	-0.023338781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.71798	17.56802	-0.14997
y	-13.52243	13.93504	0.41261
z	6.68025	-5.99653	0.68372
μ [Debye]			2.06529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75246655	Eh
Final Single Point Energy	-1079.77580533
CPCM Dielectric	-0.0264464	Eh
Nuclear Repulsion	2115.0165847	Eh
Dispersion correction	-0.023338781	Eh

Report data

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