Bioresmethrin_CONF473_water

Title:	Bioresmethrin_CONF473_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454732
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_CONF473_water
O	-1.450120	2.011289	0.966343
O	-0.552242	0.100138	1.707510
O	1.648309	1.678190	-1.846048
C	-2.992346	-1.049951	0.027414
C	-3.268546	-1.175203	1.495628
C	-2.824571	0.155606	0.940689
C	-1.787881	-1.761771	-0.535797
C	-4.152441	-0.978493	-0.933538
C	-4.641878	-1.301775	2.040942
C	-1.496268	0.706789	1.256193
C	-5.176265	-2.430138	2.515552
C	-6.559496	-2.451826	3.091304
C	-4.457697	-3.745083	2.535678
C	-0.213437	2.695967	1.148626
C	0.754323	2.377221	0.062511
C	2.158223	2.654981	0.073755
C	0.501688	1.788334	-1.128516
C	2.650128	2.210951	-1.106861
C	4.021940	2.156708	-1.669553
C	4.540116	0.741733	-1.781688
C	4.670992	-0.049858	-0.642131
C	4.895659	0.206351	-3.014239
C	5.151620	-1.347167	-0.733753
C	5.379685	-1.093437	-3.109524
C	5.509197	-1.873407	-1.969918
H	-2.499419	-1.715328	2.039849
H	-3.599534	0.906792	0.830856
H	-2.087378	-2.746148	-0.901330
H	-1.360925	-1.214936	-1.379216
H	-1.000641	-1.917345	0.198786
H	-3.841035	-0.524749	-1.876153
H	-4.527656	-1.979403	-1.156001
H	-4.983415	-0.392362	-0.542815
H	-5.246898	-0.399701	2.056196
H	-6.544260	-2.792075	4.130094
H	-7.200769	-3.150792	2.548613
H	-7.030989	-1.469591	3.066601
H	-3.537604	-3.743922	1.953329
H	-5.099325	-4.536412	2.141176
H	-4.205841	-4.036014	3.559232
H	0.215233	2.478914	2.129229
H	-0.473849	3.754597	1.138176
H	2.724434	3.117296	0.867227
H	-0.394543	1.405533	-1.591467
H	4.671000	2.741658	-1.014977
H	4.049802	2.638173	-2.650411
H	4.394394	0.353175	0.325525
H	4.795780	0.810404	-3.908177
H	5.248858	-1.949044	0.160630
H	5.653178	-1.495366	-4.076593
H	5.884406	-2.885909	-2.041915

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	1.337110
O1	C14	1.425270
O2	C10	1.209503
O3	C17	1.357101
O3	C18	1.354206
C4	C6	1.521705
C4	C8	1.508097
C4	C5	1.499209
C4	C7	1.508188
C5	C6	1.508683
C5	C9	1.483047
C5	H26	1.086033
C6	C10	1.472323
C6	H27	1.084855
C7	H30	1.087916
C7	H28	1.091930
C7	H29	1.092097
C8	H31	1.091504
C8	H33	1.089372
C8	H32	1.091832
C9	H34	1.086287
C9	C11	1.335675
C11	C13	1.498608
C11	C12	1.498429
C12	H37	1.089817
C12	H35	1.093200
C12	H36	1.092839
C13	H40	1.093497
C13	H38	1.088900
C13	H39	1.092483
C14	C15	1.489229
C14	H41	1.091995
C14	H42	1.090239
C15	C16	1.431158
C15	C17	1.352464
C16	H43	1.078855
C16	C18	1.353879
C17	H44	1.078930
C18	C19	1.483723
C19	H45	1.091749
C19	H46	1.093008
C19	C20	1.511038
C20	C21	1.393677
C20	C22	1.390046
C21	C23	1.386509
C21	H47	1.084113
C22	H48	1.083504
C22	C24	1.390255
C23	H49	1.082420
C23	C25	1.390285
C24	C25	1.387021
C24	H50	1.082390
C25	H51	1.082186

Solvation input


CPCM Dielectric	-0.03302312Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.73969072	Eh
Nuclear Repulsion	2069.32022610	Eh
Electronic Energy	-3149.05991682	Eh
One Electron Energy	-5578.27644550	Eh
Two Electron Energy	2429.21652868	Eh
Potential Energy	-2154.59798049	Eh
Kinetic Energy	1074.85828978	Eh
Virial Ratio	2.00454144
Dispersion correction	-0.022890906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.40315	23.74041	-0.66274
y	-17.45101	17.93750	0.48649
z	5.50036	-5.69782	-0.19746
μ [Debye]			2.14912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73969072	Eh
Final Single Point Energy	-1079.76258162
CPCM Dielectric	-0.03302312	Eh
Nuclear Repulsion	2069.3202261	Eh
Dispersion correction	-0.022890906	Eh

Report data

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