Bioresmethrin_CONF57_octanol

Title:	Bioresmethrin_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454601
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_CONF57_octanol
O	-1.732895	2.275468	0.275391
O	-0.870363	1.142899	2.001467
O	2.030965	3.195848	-1.678938
C	-1.650742	-1.207996	0.025437
C	-2.510938	-1.218501	1.256242
C	-2.363001	0.060051	0.478779
C	-0.154143	-1.343285	0.171717
C	-2.179654	-1.846153	-1.234652
C	-3.833391	-1.895260	1.289134
C	-1.580478	1.185730	1.024171
C	-4.039423	-3.150597	1.696052
C	-5.413810	-3.746666	1.721521
C	-2.941771	-4.057509	2.160170
C	-0.877717	3.405280	0.523866
C	0.443289	3.202014	-0.128915
C	1.559615	2.440992	0.346564
C	0.796335	3.634826	-1.362966
C	2.491084	2.466514	-0.635528
C	3.809355	1.788290	-0.782366
C	3.627952	0.309569	-1.031169
C	3.251605	-0.157506	-2.288515
C	3.777418	-0.604914	0.006469
C	3.030689	-1.510608	-2.502425
C	3.557535	-1.960091	-0.204916
C	3.182180	-2.417020	-1.460246
H	-1.950910	-1.246424	2.187180
H	-3.201229	0.353154	-0.145546
H	0.222910	-0.988692	1.128951
H	0.126681	-2.394922	0.083869
H	0.368269	-0.800701	-0.619674
H	-2.006477	-2.924753	-1.217603
H	-3.249096	-1.687514	-1.370632
H	-1.669416	-1.444919	-2.112715
H	-4.690490	-1.314078	0.960007
H	-5.684594	-4.068761	2.730796
H	-5.468370	-4.637504	1.089993
H	-6.174216	-3.044595	1.378988
H	-2.948523	-4.992013	1.593078
H	-3.083020	-4.335454	3.208395
H	-1.949975	-3.618442	2.062804
H	-0.781589	3.588983	1.594346
H	-1.399990	4.252872	0.083058
H	1.652462	1.932971	1.292853
H	0.291563	4.242888	-2.098126
H	4.394128	1.939218	0.126593
H	4.370112	2.247607	-1.599045
H	3.129571	0.542420	-3.107414
H	4.068447	-0.255130	0.990254
H	2.740436	-1.859019	-3.485646
H	3.679988	-2.658315	0.613533
H	3.010698	-3.472812	-1.627020

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	1.438591
O1	C10	1.330951
O2	C10	1.208803
O3	C17	1.347906
O3	C18	1.353640
C4	C6	1.523409
C4	C5	1.501642
C4	C8	1.508249
C4	C7	1.509804
C5	H26	1.086764
C5	C6	1.503672
C5	C9	1.485923
C6	H27	1.085503
C6	C10	1.475448
C7	H28	1.088210
C7	H29	1.092026
C7	H30	1.092525
C8	H32	1.089662
C8	H31	1.092547
C8	H33	1.091937
C9	C11	1.335628
C9	H34	1.086607
C11	C12	1.498295
C11	C13	1.497576
C12	H35	1.093483
C12	H37	1.090160
C12	H36	1.093342
C13	H39	1.093609
C13	H40	1.088999
C13	H38	1.093132
C14	H41	1.090374
C14	H42	1.088803
C14	C15	1.487446
C15	C16	1.432277
C15	C17	1.354566
C16	H43	1.078039
C16	C18	1.353806
C17	H44	1.079349
C18	C19	1.489761
C19	H45	1.091304
C19	H46	1.091964
C19	C20	1.510439
C20	C21	1.393096
C20	C22	1.391155
C21	H47	1.084151
C21	C23	1.387605
C22	H48	1.083919
C22	C24	1.389078
C23	C25	1.389485
C23	H49	1.082756
C24	C25	1.387634
C24	H50	1.082760
C25	H51	1.082551

Solvation input


CPCM Dielectric	-0.02429070Eh
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	-1079.75175226	Eh
Nuclear Repulsion	2170.20370206	Eh
Electronic Energy	-3249.95545432	Eh
One Electron Energy	-5779.94634842	Eh
Two Electron Energy	2529.99089410	Eh
Potential Energy	-2154.61161998	Eh
Kinetic Energy	1074.85986772	Eh
Virial Ratio	2.00455118
Dispersion correction	-0.026380550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.08790	14.89293	-0.19497
y	-24.85679	24.52715	-0.32964
z	3.36372	-4.08920	-0.72548
μ [Debye]			2.08519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75175226	Eh
Final Single Point Energy	-1079.77813281
CPCM Dielectric	-0.0242907	Eh
Nuclear Repulsion	2170.20370206	Eh
Dispersion correction	-0.026380550	Eh

Report data

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