Bioresmethrin_CONF12_octanol

Title:	Bioresmethrin_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454453
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_CONF12_octanol
O	-1.942728	2.250288	0.818253
O	-2.045574	1.675893	-1.339479
O	2.307626	1.935191	0.928944
C	-3.905653	-0.653102	-0.328062
C	-2.492719	-1.117978	-0.396922
C	-2.822224	0.165964	0.349563
C	-4.582088	-0.149812	-1.579291
C	-4.851941	-1.350083	0.620319
C	-1.975179	-2.290548	0.353109
C	-2.259333	1.419807	-0.176878
C	-0.804035	-2.311258	0.995926
C	-0.334608	-3.530469	1.728206
C	0.110969	-1.122559	1.067965
C	-1.042261	3.333841	0.529564
C	0.343929	2.810391	0.381336
C	1.025376	2.403837	-0.812423
C	1.178159	2.495507	1.400842
C	2.211519	1.881685	-0.421493
C	3.327958	1.231597	-1.156149
C	3.361513	-0.255899	-0.894963
C	4.103960	-0.776902	0.160472
C	2.601351	-1.123953	-1.674171
C	4.090777	-2.139369	0.429989
C	2.588424	-2.486033	-1.409676
C	3.332404	-2.997931	-0.354235
H	-2.013086	-0.940624	-1.357732
H	-2.806809	0.095872	1.431058
H	-5.319742	0.619719	-1.342517
H	-3.885983	0.264750	-2.304728
H	-5.111677	-0.970914	-2.066929
H	-5.668367	-0.684915	0.908395
H	-5.295485	-2.228634	0.146817
H	-4.358660	-1.680483	1.534899
H	-2.588387	-3.187971	0.349803
H	-0.133938	-3.302537	2.778710
H	0.605652	-3.899682	1.309548
H	-1.062217	-4.341464	1.692208
H	1.155233	-1.437047	1.113121
H	-0.076799	-0.544159	1.977750
H	0.002667	-0.447980	0.219920
H	-1.121039	3.992461	1.392852
H	-1.365709	3.891730	-0.349452
H	0.672989	2.490485	-1.827874
H	1.097922	2.612269	2.471101
H	4.281877	1.684665	-0.872675
H	3.187909	1.425116	-2.220425
H	4.703334	-0.114545	0.774372
H	2.012426	-0.729922	-2.494674
H	4.675567	-2.530072	1.253287
H	1.994661	-3.148430	-2.026874
H	3.324323	-4.060444	-0.146804

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	1.334250
O1	C14	1.438148
O2	C10	1.209510
O3	C18	1.354909
O3	C17	1.346231
C4	C7	1.508787
C4	C6	1.517848
C4	C8	1.510189
C4	C5	1.489038
C5	H26	1.088420
C5	C9	1.485030
C5	C6	1.521289
C6	C10	1.471771
C6	H27	1.083874
C7	H29	1.087512
C7	H28	1.091958
C7	H30	1.092000
C8	H31	1.091782
C8	H33	1.090388
C8	H32	1.092148
C9	H34	1.086924
C9	C11	1.336122
C11	C12	1.497689
C11	C13	1.501808
C12	H35	1.093517
C12	H37	1.090148
C12	H36	1.093472
C13	H39	1.094309
C13	H40	1.089021
C13	H38	1.091526
C14	H41	1.088693
C14	H42	1.090196
C14	C15	1.489125
C15	C17	1.354431
C15	C16	1.433428
C16	C18	1.353663
C16	H43	1.078344
C17	H44	1.079595
C18	C19	1.486193
C19	H45	1.093430
C19	C20	1.510625
C19	H46	1.090755
C20	C21	1.391623
C20	C22	1.392311
C21	C23	1.388931
C21	H47	1.083900
C22	C24	1.387583
C22	H48	1.084121
C23	H49	1.082796
C23	C25	1.388260
C24	H50	1.082708
C24	C25	1.389065
C25	H51	1.082602

Solvation input


CPCM Dielectric	-0.02321122Eh
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	-1079.75096584	Eh
Nuclear Repulsion	2243.32562241	Eh
Electronic Energy	-3323.07658825	Eh
One Electron Energy	-5926.22448084	Eh
Two Electron Energy	2603.14789260	Eh
Potential Energy	-2154.61852668	Eh
Kinetic Energy	1074.86756084	Eh
Virial Ratio	2.00454326
Dispersion correction	-0.029379685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.19490	12.40259	0.20769
y	-15.85359	15.60457	-0.24902
z	2.59218	-1.79768	0.79450
μ [Debye]			2.18117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75096584	Eh
Final Single Point Energy	-1079.78034553
CPCM Dielectric	-0.02321122	Eh
Nuclear Repulsion	2243.32562241	Eh
Dispersion correction	-0.029379685	Eh

Report data

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