MEFENACET_3

Title:	MEFENACET_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285590
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C16H15N2O2S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

36
MEFENACET_3
S	2.921840	-1.387722	-0.864485
O	0.762504	-2.602504	0.063389
O	-1.731280	-1.053327	1.956417
N	-1.760165	-1.072440	-0.311659
N	1.113377	-0.418477	0.721810
C	-2.607201	0.102347	-0.315951
C	-1.297751	-1.507866	0.821884
C	-0.304581	-2.636242	0.980165
C	3.089499	0.267845	-0.346542
C	2.031190	0.606138	0.505599
C	-1.368134	-1.604432	-1.622284
C	-2.004731	1.352246	-0.295073
C	-3.985314	-0.048351	-0.356799
C	1.476320	-1.462204	0.077053
C	4.083910	1.181524	-0.668271
C	1.961814	1.882238	1.054134
C	-2.811716	2.478841	-0.315915
C	-4.778867	1.088331	-0.376121
C	3.998322	2.447306	-0.120101
C	2.948483	2.793663	0.733143
C	-4.192556	2.345856	-0.356940
H	0.056681	-2.585167	2.007014
H	-0.814113	-3.587897	0.825027
H	-0.565063	-0.997366	-2.039463
H	-2.237525	-1.546129	-2.271236
H	-1.043388	-2.635704	-1.540665
H	-0.924807	1.433618	-0.262108
H	-4.428110	-1.036560	-0.377837
H	4.901845	0.914954	-1.323887
H	1.155034	2.136797	1.729082
H	-2.359508	3.461309	-0.303033
H	-5.855429	0.989597	-0.408365
H	4.760711	3.178422	-0.352941
H	2.913751	3.789497	1.154466
H	-4.817042	3.229113	-0.374617
H	-2.387260	-0.348710	1.841614

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
S1	C9	1.742778
S1	C14	1.726722
O2	C8	1.407227
O2	C14	1.345364
O3	C7	1.296811
O3	H36	0.969523
N4	C11	1.467802
N4	C6	1.448314
N4	C7	1.299362
N5	C10	1.392467
N5	C14	1.279377
C6	C12	1.387679
C6	C13	1.386930
C7	C8	1.511513
C8	H23	1.090568
C8	H22	1.089742
C9	C10	1.400216
C9	C15	1.388226
C10	C16	1.390732
C11	H24	1.089720
C11	H25	1.086452
C11	H26	1.084271
C12	C17	1.385957
C12	H27	1.083487
C13	C18	1.386415
C13	H28	1.083083
C15	C19	1.382035
C15	H29	1.081624
C16	C20	1.381031
C16	H30	1.082243
C17	C21	1.387835
C17	H31	1.081620
C18	C21	1.387623
C18	H32	1.081561
C19	C20	1.396478
C19	H33	1.081657
C20	H34	1.081852
C21	H35	1.081868

Total SCF energy

	Value	Units
Total Energy	-1276.73177293	Eh
Nuclear Repulsion	1795.59253644	Eh
Electronic Energy	-3072.32430937	Eh
One Electron Energy	-5290.17451706	Eh
Two Electron Energy	2217.85020769	Eh
Potential Energy	-2549.05343156	Eh
Kinetic Energy	1272.32165862	Eh
Virial Ratio	2.00346619
Dispersion correction	-0.018682610	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-11.60081	9.11534	-2.48548
y	6.25430	-6.73889	-0.48459
z	-1.60089	1.39829	-0.20260
μ [Debye]			6.45710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.73177293	Eh
Final Single Point Energy	-1276.75062471
Nuclear Repulsion	1795.59253644	Eh
Zero point vibrational energy	0.28825155	Eh
Dispersion correction	-0.018682610	Eh


Total enthalpy	-1276.44379256	Eh
Final Gibbs free energy	-1276.50652667	Eh

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