Bioresmethrin_CONF449_gas

Title:	Bioresmethrin_CONF449_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454398
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_CONF449_gas
O	-1.590084	2.156187	0.767068
O	-2.205147	1.336496	-1.221956
O	2.163294	1.875306	-1.506008
C	-4.312056	-0.184065	0.565332
C	-3.206881	-1.104378	0.142215
C	-2.867486	0.222689	0.789547
C	-5.138834	0.475023	-0.511804
C	-5.110110	-0.494367	1.809084
C	-2.889751	-2.362208	0.842132
C	-2.203804	1.268696	-0.019213
C	-2.592477	-3.537092	0.281530
C	-2.277355	-4.734968	1.128336
C	-2.540551	-3.794131	-1.194222
C	-0.842515	3.190540	0.118804
C	0.505908	2.722037	-0.299829
C	1.695001	2.683200	0.495515
C	0.862769	2.212564	-1.502974
C	2.668142	2.162509	-0.287769
C	4.099781	1.850551	-0.045165
C	4.395740	0.369387	-0.076686
C	5.210469	-0.176130	-1.059288
C	3.849359	-0.475274	0.884906
C	5.482932	-1.537292	-1.080058
C	4.119417	-1.833433	0.868823
C	4.940084	-2.369345	-0.114653
H	-3.033821	-1.106263	-0.927982
H	-2.540206	0.187922	1.822885
H	-4.566192	0.695008	-1.409141
H	-5.963450	-0.182061	-0.794168
H	-5.572813	1.410446	-0.152284
H	-5.908865	-1.203381	1.584488
H	-4.506884	-0.922956	2.608152
H	-5.571412	0.413816	2.200945
H	-2.889317	-2.316678	1.927273
H	-2.294142	-4.503143	2.192687
H	-1.289174	-5.135750	0.888595
H	-2.992087	-5.542504	0.949525
H	-3.232705	-4.594816	-1.467505
H	-1.543988	-4.130292	-1.491711
H	-2.789265	-2.926649	-1.801317
H	-0.756660	3.978546	0.866301
H	-1.400658	3.589441	-0.728949
H	1.804007	3.007414	1.518431
H	0.305052	2.028624	-2.406240
H	4.368497	2.263891	0.929639
H	4.726754	2.365618	-0.778681
H	5.636323	0.468002	-1.819322
H	3.199646	-0.065032	1.649329
H	6.119301	-1.946484	-1.853816
H	3.688475	-2.476351	1.625302
H	5.152742	-3.430206	-0.127655

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	1.335114
O1	C14	1.431430
O2	C10	1.204653
O3	C18	1.349616
O3	C17	1.343547
C4	C6	1.517400
C4	C8	1.509999
C4	C7	1.509364
C4	C5	1.499138
C5	C9	1.473971
C5	H26	1.084101
C5	C6	1.515036
C6	H27	1.084485
C6	C10	1.479425
C7	H28	1.086980
C7	H30	1.092066
C7	H29	1.091550
C8	H32	1.089073
C8	H33	1.091399
C8	H31	1.091400
C9	H34	1.086096
C9	C11	1.335290
C11	C13	1.498869
C11	C12	1.500430
C12	H35	1.089435
C12	H37	1.093128
C12	H36	1.092979
C13	H39	1.092997
C13	H40	1.087634
C13	H38	1.093095
C14	H41	1.089530
C14	C15	1.487613
C14	H42	1.090564
C15	C17	1.354426
C15	C16	1.431091
C16	C18	1.353387
C16	H43	1.078589
C17	H44	1.077391
C18	C19	1.485182
C19	H45	1.092383
C19	H46	1.093817
C19	C20	1.510772
C20	C22	1.391633
C20	C21	1.388121
C21	C23	1.388319
C21	H47	1.083471
C22	C24	1.384841
C22	H48	1.083867
C23	H49	1.082176
C23	C25	1.385281
C24	H50	1.082273
C24	C25	1.388496
C25	H51	1.082044

Total SCF energy

	Value	Units
Total Energy	-1079.73333521	Eh
Nuclear Repulsion	2083.04743706	Eh
Electronic Energy	-3162.78077227	Eh
One Electron Energy	-5604.54738673	Eh
Two Electron Energy	2441.76661446	Eh
Potential Energy	-2154.64062515	Eh
Kinetic Energy	1074.90728994	Eh
Virial Ratio	2.00448973
Dispersion correction	-0.021643954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.38550	20.42549	0.03999
y	-18.77091	18.67424	-0.09666
z	5.06303	-4.44648	0.61656
μ [Debye]			1.58955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73333521	Eh
Final Single Point Energy	-1079.75497916
Nuclear Repulsion	2083.04743706	Eh
Dispersion correction	-0.021643954	Eh

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