Bioresmethrin_CONF193_gas

Title:	Bioresmethrin_CONF193_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454342
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_CONF193_gas
O	-1.202014	0.859338	-1.213529
O	-1.930603	1.696704	0.729314
O	2.358873	2.654488	0.749541
C	-2.423563	-1.340255	1.365501
C	-3.713605	-0.667109	1.003645
C	-2.525242	-0.529829	0.085554
C	-1.639947	-0.825471	2.547154
C	-2.320257	-2.835659	1.187832
C	-4.904210	-1.427562	0.553797
C	-1.871311	0.789824	-0.060144
C	-5.968982	-1.707788	1.306622
C	-7.136831	-2.467215	0.753053
C	-6.096845	-1.300194	2.742779
C	-0.483283	2.067232	-1.477827
C	0.808503	2.124131	-0.743987
C	2.010485	1.406346	-1.043774
C	1.087678	2.855768	0.358954
C	2.916074	1.768178	-0.105514
C	4.337343	1.395187	0.136845
C	4.787902	0.310902	-0.803065
C	5.538485	0.609984	-1.933234
C	4.430891	-1.013681	-0.568781
C	5.930244	-0.391140	-2.810887
C	4.817943	-2.016235	-1.443345
C	5.570430	-1.707431	-2.568004
H	-3.920919	0.231496	1.577147
H	-2.544937	-1.119304	-0.825212
H	-1.976249	-1.330957	3.454845
H	-0.574675	-1.034350	2.430025
H	-1.755185	0.244721	2.698441
H	-2.866676	-3.193936	0.316170
H	-1.277679	-3.139012	1.077462
H	-2.728319	-3.350677	2.059629
H	-4.901482	-1.775097	-0.475571
H	-6.988971	-2.743604	-0.290213
H	-8.055179	-1.878027	0.816253
H	-7.315950	-3.383287	1.321640
H	-5.218809	-0.780213	3.120142
H	-6.258204	-2.176069	3.376273
H	-6.962965	-0.649852	2.888785
H	-1.099584	2.937541	-1.246555
H	-0.312069	2.052568	-2.553943
H	2.172795	0.713353	-1.853366
H	0.489603	3.524259	0.956229
H	4.458395	1.066295	1.173935
H	4.977492	2.275944	0.024891
H	5.819734	1.637532	-2.130808
H	3.838920	-1.259128	0.304950
H	6.517904	-0.141249	-3.684493
H	4.533580	-3.041614	-1.246327
H	5.875284	-2.490041	-3.250107

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	1.430187
O1	C10	1.335323
O2	C10	1.203823
O3	C18	1.351716
O3	C17	1.344994
C4	C7	1.508430
C4	C6	1.518352
C4	C5	1.499424
C4	C8	1.509461
C5	C6	1.507960
C5	H26	1.085990
C5	C9	1.482630
C6	C10	1.479979
C6	H27	1.085064
C7	H30	1.086958
C7	H28	1.092025
C7	H29	1.091858
C8	H32	1.091409
C8	H33	1.091690
C8	H31	1.089372
C9	H34	1.086456
C9	C11	1.333796
C11	C12	1.499013
C11	C13	1.498342
C12	H36	1.092932
C12	H35	1.089338
C12	H37	1.092961
C13	H38	1.087994
C13	H40	1.092898
C13	H39	1.092936
C14	C15	1.486765
C14	H41	1.091216
C14	H42	1.089750
C15	C16	1.431729
C15	C17	1.352668
C16	C18	1.353272
C16	H43	1.077972
C17	H44	1.077642
C18	C19	1.489250
C19	H45	1.094705
C19	H46	1.094558
C19	C20	1.504031
C20	C22	1.391713
C20	C21	1.389283
C21	C23	1.387804
C21	H47	1.083509
C22	C24	1.385563
C22	H48	1.083550
C23	H49	1.082117
C23	C25	1.386030
C24	H50	1.082165
C24	C25	1.387968
C25	H51	1.081979

Total SCF energy

	Value	Units
Total Energy	-1079.73327977	Eh
Nuclear Repulsion	2063.10602059	Eh
Electronic Energy	-3142.83930035	Eh
One Electron Energy	-5564.58729344	Eh
Two Electron Energy	2421.74799308	Eh
Potential Energy	-2154.64532096	Eh
Kinetic Energy	1074.91204119	Eh
Virial Ratio	2.00448524
Dispersion correction	-0.022531463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.41551	24.50665	0.09114
y	-17.96263	17.34063	-0.62199
z	9.70163	-10.00380	-0.30217
μ [Debye]			1.77287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73327977	Eh
Final Single Point Energy	-1079.75581123
Nuclear Repulsion	2063.10602059	Eh
Dispersion correction	-0.022531463	Eh

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