Bioresmethrin_CONF349_gas

Title:	Bioresmethrin_CONF349_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454385
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_CONF349_gas
O	-1.543128	1.604678	-0.281416
O	-1.385980	1.014370	1.871508
O	2.760593	1.721620	0.575276
C	-2.167786	-1.781652	0.647326
C	-3.319565	-1.187177	1.385192
C	-2.606011	-0.358183	0.340186
C	-0.878494	-2.042766	1.387202
C	-2.440649	-2.787077	-0.446132
C	-4.715035	-1.647655	1.164466
C	-1.787132	0.799584	0.755493
C	-5.798169	-0.869609	1.164378
C	-7.168444	-1.440647	0.957115
C	-5.749418	0.613002	1.373321
C	-0.703773	2.737398	-0.037910
C	0.739531	2.375700	-0.061563
C	1.604769	2.342120	-1.200878
C	1.507016	1.983418	0.983380
C	2.817688	1.940972	-0.754619
C	4.112911	1.689938	-1.437538
C	4.493625	0.228621	-1.441874
C	5.490240	-0.252461	-0.603520
C	3.830424	-0.665339	-2.276674
C	5.825507	-1.599331	-0.601583
C	4.163634	-2.009760	-2.280131
C	5.163964	-2.481308	-1.440773
H	-3.088036	-0.886173	2.404315
H	-3.114241	-0.232878	-0.609272
H	-0.019299	-1.962209	0.718958
H	-0.722381	-1.358130	2.216716
H	-0.888279	-3.056809	1.790888
H	-2.534478	-3.793078	-0.031557
H	-3.356207	-2.569241	-0.996166
H	-1.617874	-2.801773	-1.162716
H	-4.852654	-2.716170	1.022751
H	-7.656949	-0.984928	0.091986
H	-7.811801	-1.241118	1.817544
H	-7.144132	-2.518196	0.799196
H	-6.377931	0.901491	2.219438
H	-6.144074	1.141631	0.501616
H	-4.745193	0.983654	1.565636
H	-0.973704	3.214600	0.904834
H	-0.933935	3.431844	-0.845164
H	1.349982	2.590731	-2.219030
H	1.291832	1.843051	2.029504
H	4.906459	2.277190	-0.966540
H	4.026288	2.057543	-2.462145
H	6.010166	0.431661	0.056140
H	3.042094	-0.304484	-2.927285
H	6.604680	-1.958679	0.057764
H	3.642147	-2.691700	-2.939228
H	5.425510	-3.531192	-1.442279

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	1.335251
O1	C14	1.430687
O2	C10	1.205216
O3	C17	1.344077
O3	C18	1.349072
C4	C8	1.510293
C4	C5	1.491456
C4	C6	1.520737
C4	C7	1.509262
C5	H26	1.087576
C5	C9	1.485967
C5	C6	1.512755
C6	C10	1.477656
C6	H27	1.084191
C7	H30	1.091486
C7	H28	1.091447
C7	H29	1.086826
C8	H33	1.091177
C8	H32	1.090063
C8	H31	1.092115
C9	H34	1.086622
C9	C11	1.333617
C11	C13	1.498055
C11	C12	1.498898
C12	H37	1.089331
C12	H36	1.092730
C12	H35	1.093053
C13	H40	1.087583
C13	H38	1.092780
C13	H39	1.093193
C14	C15	1.488123
C14	H41	1.090574
C14	H42	1.089444
C15	C17	1.354557
C15	C16	1.431015
C16	H43	1.078590
C16	C18	1.353233
C17	H44	1.077211
C18	C19	1.485597
C19	C20	1.510102
C19	H46	1.091997
C19	H45	1.093811
C20	C21	1.388351
C20	C22	1.391363
C21	C23	1.387972
C21	H47	1.083281
C22	C24	1.385102
C22	H48	1.083963
C23	H49	1.082118
C23	C25	1.385555
C24	C25	1.388359
C24	H50	1.082312
C25	H51	1.081973

Total SCF energy

	Value	Units
Total Energy	-1079.73233099	Eh
Nuclear Repulsion	2092.19908428	Eh
Electronic Energy	-3171.93141527	Eh
One Electron Energy	-5622.86239737	Eh
Two Electron Energy	2450.93098210	Eh
Potential Energy	-2154.64767714	Eh
Kinetic Energy	1074.91534615	Eh
Virial Ratio	2.00448127
Dispersion correction	-0.022950770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.12715	23.91882	-0.20833
y	-13.00843	12.97964	-0.02879
z	1.01488	-1.72043	-0.70555
μ [Debye]			1.87133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73233099	Eh
Final Single Point Energy	-1079.75528176
Nuclear Repulsion	2092.19908428	Eh
Dispersion correction	-0.022950770	Eh

Report data

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