Bioresmethrin_CONF19_gas

Title:	Bioresmethrin_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454341
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_CONF19_gas
O	-1.963629	2.250355	0.740166
O	-2.095385	1.652867	-1.412222
O	2.340488	2.147108	0.849749
C	-3.944768	-0.654747	-0.347132
C	-2.536310	-1.129651	-0.456483
C	-2.836126	0.152951	0.299124
C	-4.649524	-0.147735	-1.581236
C	-4.868484	-1.353337	0.622876
C	-2.021179	-2.317890	0.269420
C	-2.288759	1.409642	-0.247979
C	-0.852747	-2.369835	0.912186
C	-0.401842	-3.618984	1.606578
C	0.090870	-1.208342	1.012480
C	-1.089935	3.336026	0.414953
C	0.311246	2.847192	0.287156
C	0.959617	2.309731	-0.870854
C	1.206744	2.715593	1.294203
C	2.184596	1.898503	-0.469197
C	3.299071	1.203991	-1.167767
C	3.385325	-0.258262	-0.796592
C	2.802080	-1.227159	-1.604721
C	4.018399	-0.658358	0.376002
C	2.852085	-2.568459	-1.255490
C	4.067790	-1.997939	0.730632
C	3.485379	-2.958092	-0.084796
H	-2.085090	-0.952773	-1.430542
H	-2.787129	0.082558	1.379426
H	-3.973675	0.328140	-2.286904
H	-5.139344	-0.979070	-2.092007
H	-5.422404	0.576515	-1.316682
H	-4.345519	-1.709801	1.510330
H	-5.662201	-0.680111	0.951093
H	-5.342708	-2.215687	0.149496
H	-2.639557	-3.211204	0.241287
H	-0.213881	-3.431459	2.666915
H	0.540456	-3.976958	1.184326
H	-1.135110	-4.421395	1.531572
H	0.012858	-0.730182	1.993372
H	-0.083295	-0.443061	0.259245
H	1.125508	-1.538834	0.907323
H	-1.184039	4.029481	1.249852
H	-1.420314	3.846510	-0.490274
H	0.547072	2.232102	-1.862921
H	1.171160	2.974885	2.340304
H	4.247557	1.702329	-0.947916
H	3.138153	1.305353	-2.241957
H	2.298604	-0.929752	-2.516925
H	4.477136	0.083566	1.018109
H	2.392856	-3.308753	-1.897241
H	4.565219	-2.293458	1.645264
H	3.528255	-4.004168	0.189072

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	1.337512
O1	C14	1.431009
O2	C10	1.204995
O3	C18	1.351194
O3	C17	1.343908
C4	C7	1.508892
C4	C6	1.516282
C4	C8	1.510693
C4	C5	1.490384
C5	H26	1.087969
C5	C9	1.484657
C5	C6	1.518519
C6	C10	1.475874
C6	H27	1.083701
C7	H28	1.086829
C7	H30	1.091728
C7	H29	1.091755
C8	H32	1.091305
C8	H31	1.090015
C8	H33	1.092074
C9	H34	1.086827
C9	C11	1.334571
C11	C12	1.498622
C11	C13	1.499846
C12	H35	1.093073
C12	H37	1.089574
C12	H36	1.092871
C13	H39	1.087820
C13	H38	1.094016
C13	H40	1.091219
C14	H41	1.089400
C14	H42	1.090495
C14	C15	1.489496
C15	C17	1.354023
C15	C16	1.431865
C16	C18	1.353148
C16	H43	1.077226
C17	H44	1.078344
C18	C19	1.487414
C19	H45	1.093755
C19	C20	1.511090
C19	H46	1.090896
C20	C22	1.391343
C20	C21	1.389967
C21	C23	1.386921
C21	H47	1.083538
C22	H48	1.083140
C22	C24	1.386607
C23	C25	1.386867
C23	H49	1.082022
C24	H50	1.082275
C24	C25	1.387811
C25	H51	1.082182

Total SCF energy

	Value	Units
Total Energy	-1079.73059783	Eh
Nuclear Repulsion	2233.26087014	Eh
Electronic Energy	-3312.99146797	Eh
One Electron Energy	-5905.04929121	Eh
Two Electron Energy	2592.05782324	Eh
Potential Energy	-2154.64198499	Eh
Kinetic Energy	1074.91138716	Eh
Virial Ratio	2.00448336
Dispersion correction	-0.028729001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.37955	12.67546	0.29590
y	-16.46761	16.27271	-0.19490
z	2.56013	-2.06490	0.49523
μ [Debye]			1.54779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73059783	Eh
Final Single Point Energy	-1079.75932683
Nuclear Repulsion	2233.26087014	Eh
Dispersion correction	-0.028729001	Eh

Report data

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