GRISEOFULVIN_1

Title:	GRISEOFULVIN_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285968
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_1
Cl	2.131218	-2.923351	-0.517152
O	-0.414274	-1.208912	-0.396168
O	-1.536163	-0.904431	1.954151
O	-1.312688	2.182569	0.111132
O	-5.605345	0.099900	-0.223801
O	1.523989	2.875092	0.383609
O	4.264588	-1.037440	-0.092515
C	-1.467640	-0.224381	-0.287888
C	-2.272190	-0.255943	-1.600348
C	-3.600018	0.477023	-1.447704
C	-0.697906	1.052685	-0.042194
C	-2.315371	-0.557564	0.930819
C	-1.466059	0.246361	-2.791474
C	0.637128	0.771590	-0.008276
C	0.759760	-0.625763	-0.222233
C	-4.402342	0.029356	-0.245403
C	-3.647416	-0.450997	0.924862
C	1.784225	1.584769	0.189941
C	1.980928	-1.245000	-0.253531
C	3.012608	0.984159	0.163984
C	3.111541	-0.419753	-0.057164
C	-2.164210	-1.267875	3.179920
C	2.616441	3.775441	0.596274
C	5.495233	-0.334377	0.086688
H	-2.482689	-1.318838	-1.744483
H	-4.213438	0.329145	-2.335387
H	-3.441181	1.555125	-1.351632
H	-1.267011	1.318162	-2.722507
H	-0.518252	-0.282466	-2.894369
H	-2.030161	0.082219	-3.708217
H	-4.238319	-0.685655	1.798817
H	3.913221	1.557209	0.309209
H	-1.360454	-1.527540	3.860961
H	-2.816517	-2.129141	3.031114
H	-2.737759	-0.430180	3.579933
H	3.272475	3.782339	-0.274239
H	3.167366	3.491963	1.493131
H	2.172874	4.756008	0.730986
H	5.533648	0.125053	1.074450
H	5.627133	0.412763	-0.696016
H	6.269258	-1.089510	0.004742
H	-0.676986	2.895619	0.271509

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	1.705563
O2	C8	1.445893
O2	C15	1.322374
O3	C22	1.424445
O3	C12	1.332175
O4	C11	1.295416
O4	H42	0.968648
O5	C16	1.205263
O6	C23	1.431540
O6	C18	1.330475
O7	C24	1.428600
O7	C21	1.308550
C8	C9	1.539756
C8	C12	1.521481
C8	C11	1.511209
C9	C10	1.524358
C9	C13	1.523462
C9	H25	1.093083
C10	C16	1.513161
C10	H27	1.093967
C10	H26	1.089097
C11	C14	1.364727
C12	C17	1.336314
C13	H28	1.092307
C13	H29	1.090222
C13	H30	1.088839
C14	C18	1.419994
C14	C15	1.418947
C15	C19	1.369557
C16	C17	1.473151
C17	H31	1.080753
C18	C20	1.367600
C19	C21	1.413463
C20	C21	1.424662
C20	H32	1.077302
C22	H35	1.091193
C22	H34	1.090608
C22	H33	1.085019
C23	H37	1.090060
C23	H36	1.090056
C23	H38	1.084625
C24	H40	1.090065
C24	H39	1.090058
C24	H41	1.084461

Total SCF energy

	Value	Units
Total Energy	-1570.03535784	Eh
Nuclear Repulsion	2357.62510137	Eh
Electronic Energy	-3927.66045921	Eh
One Electron Energy	-6813.65817077	Eh
Two Electron Energy	2885.99771156	Eh
Potential Energy	-3134.00001033	Eh
Kinetic Energy	1563.96465250	Eh
Virial Ratio	2.00388161
Dispersion correction	-0.022331378	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.06051	2.52079	3.58130
y	16.71208	-14.22165	2.49044
z	1.15391	-0.41777	0.73614
μ [Debye]			11.24436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1570.03535784	Eh
Nuclear Repulsion	2357.62510137	Eh
Zero point vibrational energy	0.33383421	Eh
Dispersion correction	-0.022331378	Eh

Report data

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