Bioresmethrin_CONF11_gas

Title:	Bioresmethrin_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454308
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_CONF11_gas
O	-1.724799	2.114424	1.118563
O	-2.026551	1.890236	-1.086213
O	2.060472	2.723943	-1.061166
C	-3.634579	-0.670922	-0.414280
C	-2.198401	-1.075872	-0.480756
C	-2.607732	0.097007	0.392941
C	-4.291539	-0.068037	-1.631774
C	-4.578138	-1.519357	0.405398
C	-1.723039	-2.353919	0.106488
C	-2.115926	1.441680	0.026000
C	-0.744233	-2.522917	0.997474
C	-0.387895	-3.891491	1.495001
C	0.075598	-1.413883	1.580958
C	-0.969111	3.308451	0.901470
C	0.372547	2.977530	0.352059
C	1.355121	2.125783	0.946414
C	0.862773	3.301994	-0.865571
C	2.351911	1.995881	0.040198
C	3.568267	1.139926	0.001820
C	3.255567	-0.317944	-0.265116
C	2.261843	-0.689722	-1.167092
C	3.964157	-1.317489	0.391623
C	1.983979	-2.026491	-1.402245
C	3.691868	-2.657980	0.154371
C	2.699374	-3.017027	-0.743973
H	-1.698230	-0.776561	-1.399790
H	-2.619859	-0.096548	1.459302
H	-3.596788	0.479122	-2.261631
H	-4.738968	-0.863012	-2.231591
H	-5.092283	0.616208	-1.345500
H	-4.965127	-2.348721	-0.190034
H	-4.097203	-1.943134	1.286661
H	-5.431874	-0.927814	0.740139
H	-2.231815	-3.242645	-0.259582
H	0.657614	-4.121298	1.275708
H	-1.008250	-4.668153	1.049037
H	-0.499873	-3.954170	2.580494
H	-0.095588	-0.453298	1.104055
H	1.139240	-1.641574	1.482797
H	-0.126228	-1.305838	2.650796
H	-0.896315	3.767731	1.887129
H	-1.501971	3.998252	0.243988
H	1.304453	1.642748	1.909190
H	0.466948	3.894001	-1.674205
H	4.100523	1.225517	0.951451
H	4.252602	1.516655	-0.763668
H	1.685359	0.067959	-1.682977
H	4.736318	-1.047497	1.102734
H	1.197031	-2.296037	-2.093846
H	4.254022	-3.420929	0.677269
H	2.479998	-4.060595	-0.927738

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	1.429648
O1	C10	1.341365
O2	C10	1.202584
O3	C17	1.344204
O3	C18	1.352041
C4	C7	1.509092
C4	C6	1.515168
C4	C8	1.510635
C4	C5	1.493657
C5	H26	1.088293
C5	C9	1.484665
C5	C6	1.518731
C6	H27	1.083853
C6	C10	1.478061
C7	H28	1.085717
C7	H30	1.091483
C7	H29	1.091768
C8	H33	1.091256
C8	H31	1.091854
C8	H32	1.089729
C9	H34	1.087517
C9	C11	1.334345
C11	C12	1.499168
C11	C13	1.497509
C12	H37	1.093052
C12	H36	1.089462
C12	H35	1.092698
C13	H40	1.094057
C13	H38	1.086032
C13	H39	1.092160
C14	H42	1.091809
C14	H41	1.089845
C14	C15	1.487080
C15	C16	1.429749
C15	C17	1.352117
C16	C18	1.353400
C16	H43	1.078345
C17	H44	1.077515
C18	C19	1.487835
C19	H45	1.091980
C19	H46	1.093714
C19	C20	1.514735
C20	C22	1.390142
C20	C21	1.392576
C21	C23	1.385445
C21	H47	1.082844
C22	H48	1.083885
C22	C24	1.388289
C23	H49	1.081783
C23	C25	1.387903
C24	C25	1.385995
C24	H50	1.082373
C25	H51	1.082095

Total SCF energy

	Value	Units
Total Energy	-1079.72809161	Eh
Nuclear Repulsion	2260.46895830	Eh
Electronic Energy	-3340.19704991	Eh
One Electron Energy	-5959.39635625	Eh
Two Electron Energy	2619.19930634	Eh
Potential Energy	-2154.64575744	Eh
Kinetic Energy	1074.91766583	Eh
Virial Ratio	2.00447516
Dispersion correction	-0.030143800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.50740	11.77637	0.26897
y	-18.74133	18.38355	-0.35777
z	5.28132	-4.59413	0.68718
μ [Debye]			2.08454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72809161	Eh
Final Single Point Energy	-1079.75823541
Nuclear Repulsion	2260.4689583	Eh
Dispersion correction	-0.030143800	Eh

Report data

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