Bioresmethrin_CONF227_gas

Title:	Bioresmethrin_CONF227_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454353
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_CONF227_gas
O	-1.560067	1.649302	-0.384122
O	-1.425917	1.212871	1.805516
O	2.680997	2.043715	0.677202
C	-1.878384	-1.706577	0.662127
C	-3.060869	-1.222456	1.433734
C	-2.487499	-0.350270	0.341385
C	-0.536927	-1.795741	1.348733
C	-2.081109	-2.768881	-0.391780
C	-4.401942	-1.846319	1.287999
C	-1.776904	0.896253	0.697478
C	-5.567228	-1.199131	1.333875
C	-6.870984	-1.928344	1.210162
C	-5.679021	0.283378	1.516155
C	-0.783712	2.836371	-0.196881
C	0.671579	2.534387	-0.119666
C	1.578719	2.354318	-1.211321
C	1.406857	2.327935	0.998479
C	2.782947	2.058652	-0.669734
C	4.102203	1.708961	-1.262387
C	4.301953	0.216952	-1.397445
C	4.524435	-0.576232	-0.275597
C	4.245235	-0.391849	-2.645274
C	4.684158	-1.946977	-0.401913
C	4.408429	-1.763291	-2.775669
C	4.626855	-2.545510	-1.652833
H	-2.825542	-0.867503	2.434324
H	-3.037622	-0.306785	-0.591852
H	0.278046	-1.625232	0.642855
H	-0.430343	-1.081479	2.161708
H	-0.406003	-2.795012	1.768217
H	-2.055290	-3.765509	0.054072
H	-3.033164	-2.663626	-0.911727
H	-1.286923	-2.721505	-1.138312
H	-4.421520	-2.926287	1.169855
H	-7.451547	-1.554046	0.363128
H	-7.489078	-1.780790	2.099160
H	-6.730945	-2.999934	1.073395
H	-4.714948	0.769771	1.646080
H	-6.290413	0.517149	2.391158
H	-6.178093	0.743676	0.659396
H	-1.120332	3.377442	0.688497
H	-1.001500	3.450116	-1.070248
H	1.352976	2.429512	-2.263157
H	1.155460	2.343344	2.045780
H	4.904046	2.141982	-0.658081
H	4.171403	2.177630	-2.245349
H	4.569474	-0.119712	0.705483
H	4.074275	0.213348	-3.527785
H	4.857308	-2.550575	0.479442
H	4.363772	-2.219535	-3.756002
H	4.754775	-3.615371	-1.751190

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	1.430706
O1	C10	1.335650
O2	C10	1.204652
O3	C18	1.350871
O3	C17	1.344408
C4	C8	1.510069
C4	C5	1.492656
C4	C6	1.521008
C4	C7	1.509598
C5	C9	1.486244
C5	H26	1.087452
C5	C6	1.510857
C6	C10	1.478366
C6	H27	1.084185
C7	H30	1.091627
C7	H29	1.087409
C7	H28	1.091567
C8	H31	1.092116
C8	H32	1.089877
C8	H33	1.091002
C9	C11	1.333735
C9	H34	1.086587
C11	C13	1.497851
C11	C12	1.498945
C12	H37	1.089321
C12	H36	1.092762
C12	H35	1.092986
C13	H38	1.087610
C13	H39	1.092739
C13	H40	1.093153
C14	C15	1.488297
C14	H42	1.089442
C14	H41	1.090855
C15	C17	1.354070
C15	C16	1.430748
C16	C18	1.353108
C16	H43	1.078412
C17	H44	1.077162
C18	C19	1.487937
C19	H46	1.091171
C19	C20	1.511367
C19	H45	1.093456
C20	C21	1.391827
C20	C22	1.389580
C21	H47	1.083031
C21	C23	1.385788
C22	C24	1.387259
C22	H48	1.083659
C23	C25	1.387922
C23	H49	1.082173
C24	C25	1.385762
C24	H50	1.082223
C25	H51	1.081961

Total SCF energy

	Value	Units
Total Energy	-1079.73170642	Eh
Nuclear Repulsion	2110.43547930	Eh
Electronic Energy	-3190.16718573	Eh
One Electron Energy	-5659.36628596	Eh
Two Electron Energy	2469.19910024	Eh
Potential Energy	-2154.64119433	Eh
Kinetic Energy	1074.90948790	Eh
Virial Ratio	2.00448616
Dispersion correction	-0.023415508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.33006	22.19479	-0.13527
y	-14.76290	14.63424	-0.12866
z	1.62553	-2.32843	-0.70291
μ [Debye]			1.84859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73170642	Eh
Final Single Point Energy	-1079.75512193
Nuclear Repulsion	2110.4354793	Eh
Dispersion correction	-0.023415508	Eh

Report data

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