GRISEOFULVIN_5

Title:	GRISEOFULVIN_5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285964
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H18ClO6
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

42
GRISEOFULVIN_5
Cl	2.235790	-2.704169	-0.870627
O	-0.404962	-1.104154	-0.523113
O	-1.452606	-1.063218	1.876495
O	-1.413619	2.180179	0.281591
O	-5.651747	-0.138192	-0.079327
O	1.505847	2.970200	0.477148
O	4.354009	-0.820775	-0.383074
C	-1.518336	-0.192475	-0.298894
C	-2.363165	-0.161233	-1.576748
C	-3.712039	0.498453	-1.305686
C	-0.839512	1.161128	0.037731
C	-2.289130	-0.675827	0.906772
C	-1.633493	0.491331	-2.745139
C	0.609857	0.883465	-0.011387
C	0.732310	-0.458249	-0.334072
C	-4.446526	-0.112624	-0.134451
C	-3.623555	-0.636999	0.968515
C	1.726272	1.702949	0.191876
C	1.986510	-1.054536	-0.452732
C	3.001435	1.128271	0.067086
C	3.055686	-0.212679	-0.238343
C	-2.020720	-1.475170	3.112434
C	2.605124	3.849863	0.681748
C	5.132285	-1.028877	0.867983
H	-2.538755	-1.213689	-1.818203
H	-4.353209	0.428762	-2.183174
H	-3.575658	1.560786	-1.084284
H	-1.472560	1.556907	-2.571468
H	-0.670377	0.016604	-2.938778
H	-2.230201	0.395140	-3.651126
H	-4.165885	-0.960760	1.845159
H	3.906839	1.706148	0.171167
H	-1.185681	-1.731499	3.757007
H	-2.658057	-2.349127	2.969655
H	-2.598923	-0.664049	3.558084
H	3.216599	3.921474	-0.219610
H	3.208816	3.523165	1.530689
H	2.168007	4.818170	0.900331
H	4.533875	-1.634976	1.542855
H	5.324405	-0.039987	1.265840
H	6.049392	-1.519740	0.559556
H	4.198703	-1.685003	-0.827940

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.719903
O2	C8	1.456377
O2	C15	1.321483
O3	C22	1.421268
O3	C12	1.337986
O4	C11	1.194793
O5	C16	1.206752
O6	C23	1.422701
O6	C18	1.317533
O7	C24	1.488007
O7	C21	1.440962
O7	H42	0.984335
C8	C11	1.551244
C8	C9	1.532195
C8	C12	1.510425
C9	C10	1.525818
C9	C13	1.524270
C9	H25	1.093982
C10	C16	1.511515
C10	H27	1.093696
C10	H26	1.089009
C11	C14	1.476543
C12	C17	1.336417
C13	H28	1.091565
C13	H29	1.091079
C13	H30	1.089094
C14	C18	1.399733
C14	C15	1.385394
C15	C19	1.393792
C16	C17	1.472679
C17	H31	1.080485
C18	C20	1.404232
C19	C21	1.377615
C20	C21	1.376364
C20	H32	1.079134
C22	H35	1.091256
C22	H34	1.091048
C22	H33	1.085573
C23	H37	1.091731
C23	H36	1.091548
C23	H38	1.084651
C24	H39	1.086693
C24	H41	1.084970
C24	H40	1.083099

Total SCF energy

	Value	Units
Total Energy	-1569.97545631	Eh
Nuclear Repulsion	2351.86325687	Eh
Electronic Energy	-3921.83871318	Eh
One Electron Energy	-6803.24403244	Eh
Two Electron Energy	2881.40531926	Eh
Potential Energy	-3133.88239229	Eh
Kinetic Energy	1563.90693598	Eh
Virial Ratio	2.00388036
Dispersion correction	-0.022428866	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.92184	3.80670	7.72854
y	9.97408	-10.80819	-0.83411
z	4.03768	-3.33567	0.70201
μ [Debye]			19.83888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1569.97545631	Eh
Nuclear Repulsion	2351.86325687	Eh
Zero point vibrational energy	0.33230624	Eh
Dispersion correction	-0.022428866	Eh

Report data

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