Bioresmethrin_CONF61_gas

Title:	Bioresmethrin_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454416
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_CONF61_gas
O	-1.779459	2.395971	0.769429
O	-2.087898	1.586908	-1.292522
O	2.152422	2.253815	-1.182530
C	-3.959921	-0.484711	0.098561
C	-2.584483	-1.067490	-0.010588
C	-2.775725	0.308166	0.610062
C	-4.672189	-0.085625	-1.171698
C	-4.907016	-1.009709	1.152643
C	-2.103069	-2.184310	0.820757
C	-2.199779	1.470441	-0.100022
C	-1.358315	-3.216501	0.415600
C	-0.933712	-4.281364	1.383611
C	-0.880668	-3.428826	-0.989294
C	-0.993253	3.466435	0.236577
C	0.379498	2.990891	-0.074685
C	1.365578	2.546337	0.861745
C	0.920860	2.778770	-1.295821
C	2.416187	2.104008	0.132808
C	3.686759	1.433008	0.504817
C	3.684133	-0.037363	0.149929
C	4.650336	-0.571661	-0.691583
C	2.706725	-0.882319	0.667567
C	4.649091	-1.923839	-1.006556
C	2.705015	-2.232264	0.359627
C	3.677067	-2.758978	-0.480365
H	-2.173385	-1.019907	-1.012463
H	-2.687254	0.359302	1.689565
H	-3.991978	0.220163	-1.961550
H	-5.258218	-0.929989	-1.539313
H	-5.363341	0.739151	-0.987540
H	-5.381244	-1.931901	0.812663
H	-4.417825	-1.222948	2.102181
H	-5.695940	-0.281963	1.349506
H	-2.379997	-2.153073	1.870494
H	-1.287606	-4.085524	2.395169
H	0.155807	-4.368823	1.423116
H	-1.309235	-5.262016	1.080603
H	0.210932	-3.410903	-1.034640
H	-1.245788	-2.686319	-1.694014
H	-1.193315	-4.409817	-1.354975
H	-0.982385	4.218908	1.024772
H	-1.469774	3.902657	-0.642793
H	1.288552	2.545377	1.937424
H	0.544099	2.933651	-2.293440
H	3.827178	1.555170	1.581376
H	4.536420	1.927087	0.026014
H	5.412262	0.075223	-1.109920
H	1.930859	-0.479149	1.307638
H	5.408413	-2.322401	-1.666575
H	1.939082	-2.873712	0.776586
H	3.674876	-3.813484	-0.723284

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	1.431064
O1	C10	1.337617
O2	C10	1.203386
O3	C18	1.349862
O3	C17	1.343562
C4	C6	1.514136
C4	C7	1.510018
C4	C5	1.497790
C4	C8	1.511192
C5	C9	1.473153
C5	H26	1.083983
C5	C6	1.521253
C6	H27	1.084329
C6	C10	1.478789
C7	H29	1.091568
C7	H28	1.086305
C7	H30	1.091724
C8	H32	1.089220
C8	H31	1.091291
C8	H33	1.091224
C9	H34	1.086100
C9	C11	1.335750
C11	C12	1.500422
C11	C13	1.498985
C12	H36	1.093737
C12	H35	1.089424
C12	H37	1.092936
C13	H38	1.092688
C13	H39	1.086858
C13	H40	1.092618
C14	H41	1.089764
C14	H42	1.091171
C14	C15	1.485756
C15	C17	1.352494
C15	C16	1.430693
C16	C18	1.353064
C16	H43	1.078434
C17	H44	1.077581
C18	C19	1.484246
C19	C20	1.512595
C19	H45	1.092529
C19	H46	1.093293
C20	C22	1.391843
C20	C21	1.388224
C21	C23	1.388379
C21	H47	1.083511
C22	H48	1.083607
C22	C24	1.384623
C23	C25	1.385339
C23	H49	1.082149
C24	C25	1.388488
C24	H50	1.082573
C25	H51	1.082126

Total SCF energy

	Value	Units
Total Energy	-1079.73166932	Eh
Nuclear Repulsion	2169.52351656	Eh
Electronic Energy	-3249.25518588	Eh
One Electron Energy	-5777.41406550	Eh
Two Electron Energy	2528.15887961	Eh
Potential Energy	-2154.65386595	Eh
Kinetic Energy	1074.92219664	Eh
Virial Ratio	2.00447425
Dispersion correction	-0.024504001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.82372	14.89331	0.06959
y	-20.69320	20.47952	-0.21369
z	3.48511	-2.87679	0.60832
μ [Debye]			1.64836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73166932	Eh
Final Single Point Energy	-1079.75617332
Nuclear Repulsion	2169.52351656	Eh
Dispersion correction	-0.024504001	Eh

Report data

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