Bioresmethrin_CONF86_gas

Title:	Bioresmethrin_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454439
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_CONF86_gas
O	-1.616078	1.908332	0.340796
O	-0.833166	0.685739	2.044618
O	2.348835	2.667588	-1.270851
C	-1.718895	-1.593093	0.021877
C	-2.579128	-1.564584	1.242127
C	-2.351136	-0.285063	0.474437
C	-0.234155	-1.817549	0.176502
C	-2.277647	-2.173840	-1.254757
C	-3.923833	-2.196246	1.273298
C	-1.520358	0.788291	1.060137
C	-4.983580	-1.716449	1.925406
C	-6.297976	-2.436489	1.919948
C	-4.955961	-0.442910	2.713976
C	-0.731695	2.984837	0.671791
C	0.635690	2.740046	0.138190
C	1.699165	1.988654	0.732777
C	1.100702	3.123768	-1.074395
C	2.707533	1.973505	-0.168559
C	4.022653	1.281895	-0.195848
C	3.979812	0.043656	-1.061520
C	4.385466	0.083251	-2.389404
C	3.488068	-1.151641	-0.547263
C	4.308798	-1.050310	-3.186336
C	3.412826	-2.286645	-1.338760
C	3.824826	-2.239142	-2.662916
H	-2.027000	-1.609108	2.178060
H	-3.166976	0.064351	-0.148474
H	0.153522	-1.434860	1.118116
H	-0.020307	-2.887978	0.141495
H	0.325181	-1.344461	-0.632718
H	-2.129807	-3.255625	-1.283652
H	-3.344693	-1.982744	-1.368100
H	-1.769045	-1.749083	-2.121507
H	-4.029593	-3.139123	0.743890
H	-6.260688	-3.355759	1.336570
H	-7.088755	-1.806219	1.505151
H	-6.608298	-2.695823	2.935217
H	-5.242003	-0.629560	3.752109
H	-5.679384	0.275323	2.319473
H	-3.978012	0.032768	2.721425
H	-0.714722	3.150589	1.749936
H	-1.176481	3.861118	0.201407
H	1.692262	1.512098	1.698583
H	0.663577	3.705221	-1.870379
H	4.284454	1.011957	0.828612
H	4.803137	1.961293	-0.548127
H	4.763588	1.008664	-2.806689
H	3.155242	-1.193610	0.483345
H	4.628239	-1.004017	-4.219183
H	3.032269	-3.209289	-0.920085
H	3.769718	-3.124697	-3.282294

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	1.334581
O1	C14	1.431976
O2	C10	1.204970
O3	C17	1.343328
O3	C18	1.351097
C4	C5	1.493259
C4	C6	1.521671
C4	C8	1.509724
C4	C7	1.509550
C5	C6	1.509471
C5	C9	1.486001
C5	H26	1.087565
C6	C10	1.478285
C6	H27	1.084298
C7	H30	1.091561
C7	H28	1.087833
C7	H29	1.092142
C8	H33	1.091032
C8	H31	1.092223
C8	H32	1.089932
C9	H34	1.086497
C9	C11	1.333609
C11	C12	1.498708
C11	C13	1.498168
C12	H35	1.089393
C12	H36	1.092991
C12	H37	1.092852
C13	H40	1.087524
C13	H39	1.093084
C13	H38	1.092876
C14	H41	1.090944
C14	H42	1.089479
C14	C15	1.488084
C15	C16	1.431469
C15	C17	1.354194
C16	C18	1.352569
C16	H43	1.077003
C17	H44	1.078312
C18	C19	1.486139
C19	C20	1.511443
C19	H45	1.091295
C19	H46	1.093086
C20	C21	1.389028
C20	C22	1.391045
C21	H47	1.083278
C21	C23	1.387782
C22	H48	1.083830
C22	C24	1.385772
C23	C25	1.386189
C23	H49	1.082108
C24	C25	1.387584
C24	H50	1.082305
C25	H51	1.082069

Total SCF energy

	Value	Units
Total Energy	-1079.73142223	Eh
Nuclear Repulsion	2149.59794466	Eh
Electronic Energy	-3229.32936689	Eh
One Electron Energy	-5737.66916746	Eh
Two Electron Energy	2508.33980057	Eh
Potential Energy	-2154.64737885	Eh
Kinetic Energy	1074.91595662	Eh
Virial Ratio	2.00447985
Dispersion correction	-0.025287556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.62035	20.32972	-0.29064
y	-16.28115	16.29559	0.01444
z	3.96004	-4.37316	-0.41312
μ [Debye]			1.28442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73142223	Eh
Final Single Point Energy	-1079.75670979
Nuclear Repulsion	2149.59794466	Eh
Dispersion correction	-0.025287556	Eh

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