Bioresmethrin_CONF20_gas

Title:	Bioresmethrin_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454345
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_CONF20_gas
O	-1.923914	2.262606	0.837338
O	-2.111910	1.729830	-1.328080
O	2.370492	2.084487	0.851162
C	-3.925005	-0.616534	-0.289222
C	-2.515883	-1.081019	-0.437687
C	-2.808263	0.179117	0.357250
C	-4.656394	-0.081154	-1.495387
C	-4.825182	-1.346073	0.680125
C	-1.988101	-2.290506	0.242564
C	-2.275091	1.451850	-0.167008
C	-0.828324	-2.360489	0.899143
C	-0.374802	-3.638445	1.537384
C	0.105651	-1.200146	1.070709
C	-1.044983	3.347928	0.525449
C	0.345711	2.843191	0.352602
C	0.960543	2.332023	-0.835209
C	1.257720	2.660409	1.336729
C	2.184738	1.884429	-0.471846
C	3.270299	1.190834	-1.215204
C	3.326297	-0.284886	-0.895480
C	4.044102	-0.748902	0.201491
C	2.626133	-1.200678	-1.672656
C	4.065040	-2.100567	0.512141
C	2.647278	-2.553178	-1.368027
C	3.367393	-3.007283	-0.272819
H	-2.084632	-0.876272	-1.415261
H	-2.738590	0.080863	1.434217
H	-5.424694	0.635038	-1.197574
H	-3.996505	0.413096	-2.203487
H	-5.155801	-0.900854	-2.015593
H	-5.307401	-2.196249	0.193065
H	-4.280921	-1.725756	1.544843
H	-5.613346	-0.685188	1.044914
H	-2.593627	-3.189787	0.164489
H	-0.201283	-3.501529	2.607834
H	0.575703	-3.966508	1.109420
H	-1.099516	-4.442634	1.413985
H	-0.089725	-0.379894	0.384457
H	1.139972	-1.512248	0.917574
H	0.045939	-0.804344	2.088491
H	-1.112086	4.017004	1.382498
H	-1.388122	3.889281	-0.356803
H	0.527257	2.295509	-1.820803
H	1.247134	2.884476	2.391473
H	4.234137	1.658668	-0.996038
H	3.091763	1.333310	-2.281981
H	4.592855	-0.047952	0.818787
H	2.052421	-0.851835	-2.523135
H	4.630325	-2.446637	1.367678
H	2.096308	-3.251894	-1.983641
H	3.388130	-4.062752	-0.034610

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	1.337670
O1	C14	1.430985
O2	C10	1.204985
O3	C18	1.350880
O3	C17	1.343772
C4	C7	1.508773
C4	C6	1.515948
C4	C8	1.510688
C4	C5	1.491111
C5	H26	1.087911
C5	C9	1.484639
C5	C6	1.518339
C6	C10	1.476133
C6	H27	1.083682
C7	H29	1.086804
C7	H28	1.091746
C7	H30	1.091755
C8	H33	1.091349
C8	H32	1.090008
C8	H31	1.092045
C9	H34	1.086952
C9	C11	1.334570
C11	C12	1.498735
C11	C13	1.499380
C12	H35	1.093032
C12	H37	1.089568
C12	H36	1.092812
C13	H38	1.087165
C13	H40	1.093666
C13	H39	1.091182
C14	H41	1.089357
C14	H42	1.090493
C14	C15	1.489518
C15	C17	1.354133
C15	C16	1.431854
C16	C18	1.353154
C16	H43	1.077249
C17	H44	1.078333
C18	C19	1.487312
C19	H45	1.093566
C19	C20	1.510996
C19	H46	1.090957
C20	C21	1.390647
C20	C22	1.390290
C21	H47	1.083289
C21	C23	1.387062
C22	C24	1.386543
C22	H48	1.083583
C23	H49	1.082245
C23	C25	1.387446
C24	C25	1.387176
C24	H50	1.082013
C25	H51	1.082215

Total SCF energy

	Value	Units
Total Energy	-1079.73047697	Eh
Nuclear Repulsion	2238.59673770	Eh
Electronic Energy	-3318.32721466	Eh
One Electron Energy	-5915.70878682	Eh
Two Electron Energy	2597.38157215	Eh
Potential Energy	-2154.64489538	Eh
Kinetic Energy	1074.91441841	Eh
Virial Ratio	2.00448041
Dispersion correction	-0.028983450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.31886	12.62837	0.30951
y	-16.45024	16.23242	-0.21782
z	2.56831	-2.08064	0.48767
μ [Debye]			1.56906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73047697	Eh
Final Single Point Energy	-1079.75946042
Nuclear Repulsion	2238.5967377	Eh
Dispersion correction	-0.028983450	Eh

Report data

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