Resmethrin_RR_CONF54_gas

Title:	Resmethrin_RR_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409546
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF54_gas
O	1.415285	-2.202035	-1.262775
O	2.044180	-1.971715	0.872483
O	-2.148523	-3.247623	1.288197
C	3.482881	0.629939	-0.113011
C	2.089639	0.992533	0.296060
C	2.309360	-0.153324	-0.667715
C	4.195680	1.504772	-1.116512
C	4.409410	0.026505	0.913925
C	1.377208	2.207166	-0.178775
C	1.939241	-1.518265	-0.234973
C	1.630526	3.455113	0.218003
C	0.833661	4.613218	-0.302512
C	2.704936	3.807470	1.200630
C	0.746270	-3.422110	-0.954722
C	-0.509259	-3.152866	-0.201473
C	-1.423086	-2.079795	-0.444642
C	-1.003401	-3.818452	0.865330
C	-2.389569	-2.181356	0.497344
C	-3.591663	-1.356808	0.802077
C	-3.490556	0.020891	0.201462
C	-2.518657	0.912445	0.650431
C	-4.353748	0.430131	-0.806126
C	-2.418922	2.183323	0.109614
C	-4.256675	1.703243	-1.352952
C	-3.290363	2.583847	-0.895250
H	1.822544	0.663044	1.297844
H	2.074694	0.058828	-1.705396
H	3.514774	1.946792	-1.842736
H	4.943657	0.926902	-1.662315
H	4.713083	2.324399	-0.613806
H	3.887532	-0.575312	1.652819
H	4.940329	0.823698	1.438989
H	5.160414	-0.606050	0.437307
H	0.568697	2.046238	-0.886745
H	0.078239	4.298968	-1.022345
H	0.328184	5.141651	0.509904
H	1.479196	5.345814	-0.793433
H	3.418430	4.509244	0.761592
H	2.279572	4.307452	2.074601
H	3.258962	2.938460	1.550349
H	1.396250	-4.105664	-0.403750
H	0.536108	-3.867380	-1.927908
H	-1.352850	-1.317281	-1.203199
H	-0.649215	-4.668954	1.424690
H	-3.706160	-1.280548	1.887729
H	-4.497157	-1.853384	0.439359
H	-1.826406	0.605461	1.425424
H	-5.111369	-0.253362	-1.170653
H	-1.655821	2.859807	0.472521
H	-4.939590	2.004485	-2.136470
H	-3.215307	3.577494	-1.317492

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	1.425153
O1	C10	1.341062
O2	C10	1.201286
O3	C18	1.349251
O3	C17	1.347578
C4	C6	1.516031
C4	C8	1.509035
C4	C7	1.510109
C4	C5	1.496642
C5	C9	1.486055
C5	C6	1.513317
C5	H26	1.087876
C6	H27	1.084831
C6	C10	1.478958
C7	H29	1.091469
C7	H28	1.089227
C7	H30	1.091883
C8	H33	1.091466
C8	H31	1.086510
C8	H32	1.092284
C9	C11	1.333782
C9	H34	1.086651
C11	C13	1.498021
C11	C12	1.499045
C12	H37	1.092893
C12	H36	1.093055
C12	H35	1.089759
C13	H38	1.092847
C13	H40	1.088314
C13	H39	1.093042
C14	H41	1.092378
C14	C15	1.488701
C14	H42	1.090653
C15	C16	1.430277
C15	C17	1.351018
C16	C18	1.353419
C16	H43	1.077854
C17	H44	1.077815
C18	C19	1.489218
C19	C20	1.506325
C19	H45	1.094333
C19	H46	1.094565
C20	C22	1.388456
C20	C21	1.393208
C21	H47	1.083543
C21	C23	1.384760
C22	C24	1.388977
C22	H48	1.083528
C23	H49	1.082430
C23	C25	1.389093
C24	H50	1.082137
C24	C25	1.385176
C25	H51	1.082246

Total SCF energy

	Value	Units
Total Energy	-1079.72899557	Eh
Nuclear Repulsion	2187.68084369	Eh
Electronic Energy	-3267.40983926	Eh
One Electron Energy	-5813.69936128	Eh
Two Electron Energy	2546.28952202	Eh
Potential Energy	-2154.64130777	Eh
Kinetic Energy	1074.91231220	Eh
Virial Ratio	2.00448100
Dispersion correction	-0.026510669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.66220	-16.72761	-0.06541
y	24.42764	-23.82507	0.60257
z	-0.84753	0.34934	-0.49819
μ [Debye]			1.99423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72899557	Eh
Final Single Point Energy	-1079.75550624
Nuclear Repulsion	2187.68084369	Eh
Dispersion correction	-0.026510669	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License