Bioresmethrin_CONF168_octanol

Title:	Bioresmethrin_CONF168_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454473
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_CONF168_octanol
O	-1.613551	1.684758	-0.236184
O	-2.186727	-0.207615	-1.278011
O	2.216917	-0.300419	-1.259875
C	-4.703963	0.130452	0.606418
C	-3.819005	-0.981115	1.088834
C	-3.217083	0.377465	0.802352
C	-5.289824	0.036385	-0.780881
C	-5.621131	0.822580	1.585183
C	-3.858532	-1.473437	2.481836
C	-2.305463	0.551998	-0.345257
C	-4.070732	-2.734766	2.871390
C	-4.082361	-3.095960	4.326600
C	-4.315543	-3.885193	1.943276
C	-0.645698	1.978635	-1.256700
C	0.613427	1.216285	-1.052009
C	1.641530	1.485679	-0.090509
C	1.021898	0.115120	-1.724223
C	2.590288	0.536132	-0.262596
C	3.913436	0.293212	0.369178
C	5.042559	0.495238	-0.613374
C	5.509499	-0.563014	-1.387448
C	5.601994	1.757214	-0.794879
C	6.514298	-0.364390	-2.325108
C	6.608962	1.958149	-1.728649
C	7.066831	0.897134	-2.498961
H	-3.600384	-1.727641	0.332626
H	-2.971715	0.986814	1.665786
H	-4.689750	-0.562701	-1.462332
H	-6.278392	-0.424712	-0.729045
H	-5.415642	1.027035	-1.223494
H	-6.538727	0.246294	1.722265
H	-5.169405	0.962353	2.566685
H	-5.903991	1.808825	1.211505
H	-3.702727	-0.727313	3.256158
H	-3.322619	-3.849606	4.551622
H	-5.042504	-3.532103	4.615751
H	-3.898572	-2.233737	4.967869
H	-3.548537	-4.654395	2.068708
H	-4.336868	-3.607082	0.891232
H	-5.270361	-4.365135	2.174302
H	-0.467562	3.049011	-1.161896
H	-1.063979	1.796289	-2.247309
H	1.669787	2.293084	0.624934
H	0.587892	-0.456272	-2.529923
H	3.953958	-0.718704	0.782387
H	4.014584	0.981966	1.208965
H	5.088199	-1.552695	-1.254763
H	5.247033	2.590955	-0.199789
H	6.866567	-1.197589	-2.920131
H	7.036762	2.944812	-1.854615
H	7.851392	1.052455	-3.228526

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	1.436856
O1	C10	1.331835
O2	C10	1.208776
O3	C18	1.354175
O3	C17	1.347725
C4	C6	1.519940
C4	C7	1.508867
C4	C8	1.509377
C4	C5	1.500486
C5	C9	1.477971
C5	H26	1.084872
C5	C6	1.513315
C6	H27	1.084910
C6	C10	1.475981
C7	H30	1.092302
C7	H29	1.092046
C7	H28	1.087827
C8	H32	1.089467
C8	H33	1.091936
C8	H31	1.092190
C9	H34	1.086532
C9	C11	1.337061
C11	C12	1.499411
C11	C13	1.498269
C12	H36	1.093482
C12	H37	1.090153
C12	H35	1.093538
C13	H39	1.088392
C13	H40	1.093341
C13	H38	1.093482
C14	C15	1.486093
C14	H41	1.089231
C14	H42	1.090649
C15	C16	1.433196
C15	C17	1.353250
C16	H43	1.079148
C16	C18	1.353291
C17	H44	1.078889
C18	C19	1.486226
C19	H46	1.090805
C19	H45	1.093781
C19	C20	1.510345
C20	C21	1.391805
C20	C22	1.392298
C21	C23	1.388625
C21	H47	1.083775
C22	H48	1.084091
C22	C24	1.387907
C23	C25	1.388150
C23	H49	1.082759
C24	H50	1.082767
C24	C25	1.388804
C25	H51	1.082555

Solvation input


CPCM Dielectric	-0.02566082Eh
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	-1079.75516892	Eh
Nuclear Repulsion	2029.54707714	Eh
Electronic Energy	-3109.30224606	Eh
One Electron Energy	-5498.53747028	Eh
Two Electron Energy	2389.23522422	Eh
Potential Energy	-2154.61711748	Eh
Kinetic Energy	1074.86194856	Eh
Virial Ratio	2.00455242
Dispersion correction	-0.021603186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.84747	26.63803	-0.20945
y	-9.49624	10.11014	0.61390
z	14.07782	-13.18305	0.89477
μ [Debye]			2.80907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75516892	Eh
Final Single Point Energy	-1079.77677211
CPCM Dielectric	-0.02566082	Eh
Nuclear Repulsion	2029.54707714	Eh
Dispersion correction	-0.021603186	Eh

Report data

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