MEFENACET_5

Title:	MEFENACET_5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285588
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_5
S	2.910227	-1.726804	-0.327042
O	0.581075	-0.599533	-0.111257
O	-1.853045	-1.329271	-0.040764
N	-2.755279	0.759868	0.131939
N	2.480651	0.739713	0.123460
C	-4.110884	0.288904	0.056184
C	-1.741758	-0.134120	0.050673
C	-0.330927	0.488925	0.092521
C	4.284834	-0.665675	-0.139395
C	3.879420	0.640888	0.100733
C	-2.534367	2.199357	0.160603
C	-4.591923	-0.601368	1.003336
C	-4.934945	0.754979	-0.956721
C	1.851664	-0.408804	-0.082904
C	5.632294	-0.989953	-0.203432
C	4.791431	1.666093	0.285169
C	-5.907893	-1.026487	0.931547
C	-6.254182	0.333568	-1.015762
C	6.547670	0.029278	-0.020292
C	6.132849	1.339577	0.220772
C	-6.741250	-0.558511	-0.073751
H	-0.191332	1.224470	-0.702812
H	-0.138532	0.940622	1.068997
H	-3.449015	2.677098	0.499243
H	-2.283076	2.605774	-0.822435
H	-1.753196	2.469392	0.872404
H	-3.938109	-0.965611	1.783742
H	-4.549890	1.439898	-1.702042
H	5.957050	-2.004389	-0.389763
H	4.469471	2.681982	0.472096
H	-6.284172	-1.724270	1.667804
H	-6.897964	0.697938	-1.805269
H	7.604561	-0.194692	-0.064817
H	6.873201	2.115287	0.359935
H	-7.769686	-0.890663	-0.123337
H	1.996120	1.609210	0.281466

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	1.746640
S1	C14	1.708006
O2	C8	1.434578
O2	C14	1.285137
O3	C7	1.203799
N4	C11	1.456624
N4	C6	1.437084
N4	C7	1.353899
N5	C10	1.402440
N5	C14	1.325633
N5	H36	1.007850
C6	C13	1.386463
C6	C12	1.386030
C7	C8	1.542848
C8	H23	1.092955
C8	H22	1.092276
C9	C10	1.388931
C9	C15	1.387410
C10	C16	1.384495
C11	H25	1.093017
C11	H26	1.090783
C11	H24	1.086045
C12	C17	1.384795
C12	H27	1.081286
C13	C18	1.386167
C13	H28	1.082998
C15	C19	1.382131
C15	H29	1.081326
C16	C20	1.382086
C16	H30	1.081957
C17	C21	1.387123
C17	H31	1.081925
C18	C21	1.385794
C18	H32	1.081916
C19	C20	1.395375
C19	H33	1.081279
C20	H34	1.081302
C21	H35	1.081880

Total SCF energy

	Value	Units
Total Energy	-1276.72716087	Eh
Nuclear Repulsion	1648.11162607	Eh
Electronic Energy	-2924.83878694	Eh
One Electron Energy	-4995.84346243	Eh
Two Electron Energy	2071.00467549	Eh
Potential Energy	-2549.03630111	Eh
Kinetic Energy	1272.30914024	Eh
Virial Ratio	2.00347244
Dispersion correction	-0.014448632	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-10.30298	13.90739	3.60440
y	12.49771	-10.31229	2.18542
z	1.45955	-1.22390	0.23565
μ [Debye]			10.73088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.72716087	Eh
Final Single Point Energy	-1276.74161967
Nuclear Repulsion	1648.11162607	Eh
Zero point vibrational energy	0.2870164	Eh
Dispersion correction	-0.014448632	Eh


Total enthalpy	-1276.43540921	Eh
Final Gibbs free energy	-1276.50040693	Eh

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