Bioresmethrin_CONF149_gas

Title:	Bioresmethrin_CONF149_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454325
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_CONF149_gas
O	-1.572725	1.630642	-0.708103
O	-1.571974	1.236272	1.492854
O	2.595128	2.122220	0.619047
C	-2.141224	-1.693855	0.530298
C	-3.393167	-1.058023	1.055962
C	-2.575158	-0.339265	0.001528
C	-0.953963	-1.813022	1.455630
C	-2.238318	-2.846109	-0.440976
C	-4.741890	-1.553985	0.729070
C	-1.861227	0.901648	0.372366
C	-5.779392	-1.667750	1.562066
C	-7.098385	-2.192429	1.076768
C	-5.759200	-1.300963	3.015087
C	-0.820282	2.828811	-0.493187
C	0.631455	2.553305	-0.314917
C	1.621141	2.419516	-1.340274
C	1.291611	2.355783	0.850605
C	2.793492	2.160414	-0.716371
C	4.170903	1.898335	-1.213603
C	4.537131	0.432186	-1.208587
C	4.592108	-0.284668	-2.397832
C	4.814836	-0.230052	-0.016391
C	4.918941	-1.632960	-2.401742
C	5.138985	-1.577573	-0.016246
C	5.192656	-2.284131	-1.209475
H	-3.278053	-0.627697	2.044297
H	-2.966831	-0.346606	-1.009767
H	-0.991751	-2.772612	1.974239
H	-0.017743	-1.776391	0.895640
H	-0.923173	-1.029497	2.207798
H	-2.423429	-3.780004	0.092625
H	-3.033321	-2.724183	-1.175394
H	-1.302112	-2.956277	-0.990520
H	-4.902321	-1.853121	-0.302605
H	-7.891210	-1.453058	1.216555
H	-7.399593	-3.080315	1.638474
H	-7.072799	-2.458419	0.020636
H	-6.014651	-2.166100	3.632081
H	-6.510309	-0.536439	3.228822
H	-4.799680	-0.924380	3.360763
H	-1.221935	3.381707	0.356989
H	-0.986776	3.423675	-1.390480
H	1.469721	2.505427	-2.404570
H	0.965666	2.346837	1.877184
H	4.891491	2.463673	-0.615477
H	4.242280	2.289736	-2.229549
H	4.379440	0.216644	-3.334785
H	4.776692	0.311525	0.920754
H	4.961148	-2.173494	-3.338381
H	5.353237	-2.077746	0.919276
H	5.448555	-3.335432	-1.209041

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	1.334945
O1	C14	1.431072
O2	C10	1.204630
O3	C17	1.344369
O3	C18	1.350610
C4	C8	1.510129
C4	C5	1.499322
C4	C6	1.517501
C4	C7	1.509976
C5	C9	1.473733
C5	C6	1.515778
C5	H26	1.084084
C6	C10	1.478879
C6	H27	1.084518
C7	H29	1.091530
C7	H30	1.086562
C7	H28	1.091419
C8	H31	1.091401
C8	H33	1.091154
C8	H32	1.089158
C9	C11	1.335378
C9	H34	1.086082
C11	C12	1.500182
C11	C13	1.498736
C12	H36	1.092969
C12	H37	1.089413
C12	H35	1.093061
C13	H40	1.087191
C13	H39	1.092861
C13	H38	1.092886
C14	H42	1.089366
C14	C15	1.488363
C14	H41	1.090788
C15	C17	1.353980
C15	C16	1.431340
C16	H43	1.078441
C16	C18	1.353069
C17	H44	1.077119
C18	C19	1.487678
C19	H45	1.093896
C19	H46	1.091071
C19	C20	1.511205
C20	C22	1.391765
C20	C21	1.389678
C21	H47	1.083708
C21	C23	1.387345
C22	H48	1.083052
C22	C24	1.385960
C23	H49	1.082244
C23	C25	1.385801
C24	H50	1.082256
C24	C25	1.387768
C25	H51	1.081997

Total SCF energy

	Value	Units
Total Energy	-1079.73312846	Eh
Nuclear Repulsion	2075.47209111	Eh
Electronic Energy	-3155.20521957	Eh
One Electron Energy	-5589.39458007	Eh
Two Electron Energy	2434.18936050	Eh
Potential Energy	-2154.64092607	Eh
Kinetic Energy	1074.90779761	Eh
Virial Ratio	2.00448906
Dispersion correction	-0.021988656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.25255	23.17206	-0.08049
y	-17.97584	17.76069	-0.21515
z	4.89665	-5.45855	-0.56190
μ [Debye]			1.54297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73312846	Eh
Final Single Point Energy	-1079.75511711
Nuclear Repulsion	2075.47209111	Eh
Dispersion correction	-0.021988656	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License