GRISEOFULVIN_4

Title:	GRISEOFULVIN_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285965
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H18ClO6
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

42
GRISEOFULVIN_4
Cl	2.254818	-2.820628	-0.574910
O	-0.327715	-1.252715	-0.416955
O	-1.697767	-1.366504	1.764659
O	-1.461889	2.033042	0.196461
O	-5.383673	0.777774	-0.240189
O	1.472594	2.903722	0.527093
O	4.350977	-0.892988	-0.065050
C	-1.415902	-0.360586	-0.329406
C	-2.191393	-0.344495	-1.655020
C	-3.449644	0.509521	-1.518910
C	-0.789825	1.049666	0.024558
C	-2.303035	-0.741097	0.816706
C	-1.332761	0.118603	-2.823724
C	0.620507	0.789003	0.059784
C	0.821664	-0.567643	-0.200334
C	-4.172542	0.299721	-0.242737
C	-3.632265	-0.348164	0.852600
C	1.728248	1.624202	0.287898
C	2.060765	-1.151201	-0.246472
C	2.996387	1.061651	0.248115
C	3.164323	-0.306387	-0.015129
C	-2.388043	-1.750676	2.966028
C	2.555805	3.791959	0.761407
C	5.531447	-0.131268	0.144236
H	-2.492064	-1.381563	-1.832371
H	-4.144684	0.320532	-2.338488
H	-3.204382	1.574997	-1.557098
H	-1.018963	1.156675	-2.703009
H	-0.446456	-0.504648	-2.928341
H	-1.899257	0.046875	-3.751721
H	-4.233460	-0.504926	1.737429
H	3.865428	1.674137	0.419852
H	-1.654512	-2.288339	3.555585
H	-3.224335	-2.403533	2.720635
H	-2.722729	-0.862288	3.499910
H	3.216688	3.836900	-0.106190
H	3.119193	3.493156	1.647400
H	2.107658	4.766180	0.927455
H	5.541442	0.305565	1.144252
H	5.630091	0.650115	-0.611160
H	6.352479	-0.834183	0.047684
H	-5.827684	0.679423	0.609539

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	1.712459
O2	C8	1.409862
O2	C15	1.355478
O3	C22	1.437831
O3	C12	1.286895
O4	C11	1.203432
O5	C16	1.302067
O5	H42	0.963772
O6	C23	1.420287
O6	C18	1.326554
O7	C24	1.420397
O7	C21	1.324666
C8	C11	1.583058
C8	C9	1.535870
C8	C12	1.498455
C9	C10	1.526783
C9	C13	1.522359
C9	H25	1.094242
C10	C16	1.481626
C10	H27	1.094007
C10	H26	1.091103
C11	C14	1.434651
C12	C17	1.386556
C13	H28	1.091162
C13	H30	1.089606
C13	H29	1.088542
C14	C18	1.405946
C14	C15	1.395928
C15	C19	1.370416
C16	C17	1.382540
C17	H31	1.081172
C18	C20	1.387884
C19	C21	1.408925
C20	C21	1.403221
C20	H32	1.076970
C22	H35	1.089164
C22	H34	1.088956
C22	H33	1.083848
C23	H37	1.091638
C23	H36	1.091563
C23	H38	1.085133
C24	H39	1.091309
C24	H40	1.091290
C24	H41	1.085129

Total SCF energy

	Value	Units
Total Energy	-1570.04496839	Eh
Nuclear Repulsion	2355.92352770	Eh
Electronic Energy	-3925.96849610	Eh
One Electron Energy	-6812.44382844	Eh
Two Electron Energy	2886.47533235	Eh
Potential Energy	-3134.01628151	Eh
Kinetic Energy	1563.97131312	Eh
Virial Ratio	2.00388348
Dispersion correction	-0.022036055	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.20920	1.50192	-2.70728
y	13.49064	-13.07510	0.41554
z	1.34203	0.04919	1.39122
μ [Debye]			7.80854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1570.04496839	Eh
Final Single Point Energy	-1570.07041856
Nuclear Repulsion	2355.9235277	Eh
Zero point vibrational energy	0.33376263	Eh
Dispersion correction	-0.022036055	Eh


Total enthalpy	-1569.71293057	Eh
Final Gibbs free energy	-1569.7853652	Eh

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