Bioresmethrin_CONF427_octanol

Title:	Bioresmethrin_CONF427_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454554
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_CONF427_octanol
O	-1.343511	1.410444	1.132692
O	-2.134894	1.801111	-0.920266
O	2.157501	2.511953	-1.225543
C	-1.584467	-1.545092	0.091775
C	-2.481511	-1.235113	1.244004
C	-2.495461	-0.326538	0.030849
C	-0.093336	-1.371588	0.259678
C	-1.943626	-2.665400	-0.853782
C	-3.684175	-2.043321	1.571830
C	-1.979424	1.055438	0.020057
C	-4.716928	-1.595489	2.290984
C	-5.881829	-2.476014	2.624573
C	-4.791303	-0.199435	2.830794
C	-0.636262	2.663327	1.131972
C	0.650236	2.528672	0.400219
C	1.847798	1.903302	0.877432
C	0.905450	2.874335	-0.883401
C	2.727534	1.916896	-0.150454
C	4.084800	1.339292	-0.327902
C	4.020804	0.046937	-1.108951
C	4.287097	0.018272	-2.473580
C	3.638831	-1.132876	-0.474168
C	4.175617	-1.166485	-3.191213
C	3.529018	-2.317411	-1.187212
C	3.796105	-2.337311	-2.550687
H	-1.969893	-0.817296	2.106475
H	-3.339564	-0.441383	-0.640441
H	0.373666	-1.044672	-0.671581
H	0.170220	-0.657702	1.037120
H	0.359390	-2.326776	0.534979
H	-1.466802	-2.511038	-1.823769
H	-1.596046	-3.625597	-0.466289
H	-3.016927	-2.744523	-1.027007
H	-3.703242	-3.072113	1.223595
H	-6.031229	-2.538960	3.705954
H	-5.755221	-3.489792	2.244124
H	-6.809441	-2.072980	2.209172
H	-4.057163	0.472906	2.387483
H	-4.632121	-0.193640	3.913494
H	-5.782169	0.230364	2.663810
H	-0.467644	2.882442	2.185041
H	-1.257264	3.458335	0.718405
H	2.021040	1.489604	1.859072
H	0.319085	3.370485	-1.640926
H	4.508839	1.159683	0.661206
H	4.740853	2.053456	-0.831559
H	4.586627	0.927481	-2.981828
H	3.422182	-1.123858	0.588275
H	4.386115	-1.173448	-4.253246
H	3.233626	-3.226191	-0.677927
H	3.709727	-3.260626	-3.109158

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	1.329801
O1	C14	1.438721
O2	C10	1.210127
O3	C17	1.347595
O3	C18	1.354565
C4	C5	1.492785
C4	C8	1.509359
C4	C6	1.522661
C4	C7	1.510552
C5	H26	1.086361
C5	C6	1.515734
C5	C9	1.485621
C6	C10	1.475218
C6	H27	1.084587
C7	H28	1.091883
C7	H30	1.092307
C7	H29	1.087893
C8	H32	1.092218
C8	H33	1.090065
C8	H31	1.091817
C9	C11	1.335782
C9	H34	1.086298
C11	C12	1.497865
C11	C13	1.498630
C12	H36	1.090191
C12	H37	1.093370
C12	H35	1.093466
C13	H39	1.094355
C13	H40	1.092898
C13	H38	1.089738
C14	H41	1.088760
C14	H42	1.090284
C14	C15	1.486160
C15	C16	1.432821
C15	C17	1.353624
C16	H43	1.079248
C16	C18	1.353022
C17	H44	1.078811
C18	C19	1.485693
C19	H45	1.091056
C19	C20	1.511395
C19	H46	1.092752
C20	C21	1.390664
C20	C22	1.393130
C21	H47	1.083834
C21	C23	1.389631
C22	H48	1.084345
C22	C24	1.386944
C23	C25	1.387493
C23	H49	1.082715
C24	C25	1.389531
C24	H50	1.082824
C25	H51	1.082526

Solvation input


CPCM Dielectric	-0.02570908Eh
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	-1079.75077300	Eh
Nuclear Repulsion	2161.79035723	Eh
Electronic Energy	-3241.54113023	Eh
One Electron Energy	-5762.75292741	Eh
Two Electron Energy	2521.21179718	Eh
Potential Energy	-2154.61495909	Eh
Kinetic Energy	1074.86418609	Eh
Virial Ratio	2.00454624
Dispersion correction	-0.026111772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.04383	17.49354	0.44970
y	-17.08257	16.40907	-0.67350
z	9.58542	-8.29626	1.28916
μ [Debye]			3.86968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.750773	Eh
Final Single Point Energy	-1079.77688477
CPCM Dielectric	-0.02570908	Eh
Nuclear Repulsion	2161.79035723	Eh
Dispersion correction	-0.026111772	Eh

Report data

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