Bioresmethrin_CONF31_gas

Title:	Bioresmethrin_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454375
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_CONF31_gas
O	-1.810387	2.244511	-0.169128
O	-1.280764	1.454932	1.857564
O	2.511478	2.476087	0.263934
C	-1.267087	-1.191025	0.125470
C	-2.389072	-1.196196	1.125248
C	-2.216952	-0.007504	0.213710
C	0.149771	-1.075677	0.636606
C	-1.366300	-2.034621	-1.122865
C	-3.581157	-2.053946	0.989755
C	-1.730661	1.278623	0.756373
C	-4.166662	-2.768924	1.953588
C	-5.397060	-3.579326	1.670742
C	-3.692369	-2.840880	3.373454
C	-1.018683	3.412725	0.066123
C	0.415807	3.077315	-0.136244
C	1.030530	2.674750	-1.364480
C	1.368441	2.925948	0.811574
C	2.297634	2.313631	-1.059484
C	3.385756	1.683969	-1.853781
C	3.405578	0.186936	-1.646852
C	4.071414	-0.371925	-0.561677
C	2.705367	-0.653063	-2.505776
C	4.040843	-1.740846	-0.342023
C	2.674417	-2.022608	-2.290543
C	3.342015	-2.570947	-1.205681
H	-2.064147	-1.003183	2.141406
H	-2.906937	0.085543	-0.618446
H	0.557058	-2.072749	0.812683
H	0.795701	-0.588655	-0.097222
H	0.220036	-0.519906	1.568235
H	-1.077680	-3.065554	-0.910274
H	-2.368435	-2.054811	-1.549574
H	-0.688529	-1.652043	-1.888121
H	-4.031301	-2.091518	0.001738
H	-5.237452	-4.634717	1.905717
H	-5.704426	-3.511559	0.627801
H	-6.235732	-3.247443	2.288380
H	-4.462768	-2.475051	4.056872
H	-2.786884	-2.269859	3.562645
H	-3.493114	-3.876852	3.658038
H	-1.197815	3.819851	1.062457
H	-1.368154	4.139530	-0.666607
H	0.571854	2.637620	-2.339659
H	1.362692	3.076820	1.878372
H	4.352737	2.117345	-1.585865
H	3.221177	1.914391	-2.907512
H	4.615920	0.268927	0.121006
H	2.176613	-0.232014	-3.353127
H	4.564479	-2.159905	0.507218
H	2.127854	-2.662105	-2.971470
H	3.319828	-3.639205	-1.035534

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	1.430686
O1	C10	1.340093
O2	C10	1.202545
O3	C18	1.350391
O3	C17	1.344923
C4	C6	1.520116
C4	C8	1.509913
C4	C5	1.502808
C4	C7	1.510646
C5	C9	1.474842
C5	C6	1.507818
C5	H26	1.084162
C6	C10	1.478203
C6	H27	1.084998
C7	H28	1.091347
C7	H30	1.087084
C7	H29	1.092209
C8	H33	1.091493
C8	H32	1.089386
C8	H31	1.091476
C9	C11	1.335284
C9	H34	1.086379
C11	C13	1.498716
C11	C12	1.500211
C12	H36	1.089400
C12	H35	1.092949
C12	H37	1.093158
C13	H39	1.087088
C13	H40	1.092670
C13	H38	1.092889
C14	H42	1.089619
C14	H41	1.091110
C14	C15	1.487015
C15	C17	1.352325
C15	C16	1.431260
C16	C18	1.352399
C16	H43	1.078303
C17	H44	1.077429
C18	C19	1.487075
C19	H45	1.092999
C19	C20	1.511397
C19	H46	1.091114
C20	C21	1.390420
C20	C22	1.390555
C21	C23	1.386769
C21	H47	1.083159
C22	H48	1.083913
C22	C24	1.386700
C23	H49	1.082135
C23	C25	1.386843
C24	H50	1.082289
C24	C25	1.386827
C25	H51	1.081951

Total SCF energy

	Value	Units
Total Energy	-1079.73067459	Eh
Nuclear Repulsion	2191.34151713	Eh
Electronic Energy	-3271.07219171	Eh
One Electron Energy	-5821.17020716	Eh
Two Electron Energy	2550.09801545	Eh
Potential Energy	-2154.64643402	Eh
Kinetic Energy	1074.91575943	Eh
Virial Ratio	2.00447934
Dispersion correction	-0.026914081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.74591	14.84808	0.10217
y	-21.86639	21.60401	-0.26238
z	3.52058	-4.18092	-0.66034
μ [Debye]			1.82467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73067459	Eh
Final Single Point Energy	-1079.75758867
Nuclear Repulsion	2191.34151713	Eh
Dispersion correction	-0.026914081	Eh

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