MEFENACET_1

Title:	MEFENACET_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285592
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_1
S	-3.279454	-1.653391	0.610223
O	-0.730280	-2.016069	0.112547
O	0.903096	0.377643	-0.406156
N	2.615691	-1.078038	-0.224632
N	-1.660504	0.070611	-0.328582
C	3.538110	0.004160	0.026599
C	1.337227	-0.775315	-0.445290
C	0.370399	-1.902353	-0.815117
C	-3.880732	-0.048901	0.279521
C	-2.869368	0.758760	-0.233353
C	3.164376	-2.437394	-0.232724
C	3.811896	0.371518	1.333169
C	4.156555	0.633251	-1.040089
C	-1.729195	-1.173532	0.077820
C	-5.164443	0.445414	0.466304
C	-3.102731	2.082380	-0.574263
C	4.724852	1.385902	1.573685
C	5.067516	1.647871	-0.791629
C	-5.398314	1.763377	0.125123
C	-4.380398	2.571274	-0.387027
C	5.351745	2.022818	0.512929
H	-0.023257	-1.692896	-1.811832
H	0.814311	-2.889836	-0.810485
H	4.183515	-2.379960	0.136133
H	3.192769	-2.854952	-1.239497
H	2.606317	-3.096873	0.430028
H	3.312887	-0.130241	2.152668
H	3.924893	0.333793	-2.054407
H	-5.954785	-0.176656	0.863415
H	-2.309950	2.703816	-0.968096
H	4.945168	1.679478	2.591401
H	5.555790	2.145110	-1.619145
H	-6.388887	2.176198	0.258668
H	-4.596430	3.599897	-0.641556
H	6.064494	2.814142	0.703785
H	-0.698272	0.459123	-0.511108

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	1.745075
S1	C14	1.707929
O2	C8	1.443948
O2	C14	1.307251
O3	C7	1.232604
N4	C11	1.465936
N4	C6	1.443997
N4	C7	1.332217
N5	C10	1.394263
N5	C14	1.310638
N5	H36	1.053635
C6	C12	1.384571
C6	C13	1.384216
C7	C8	1.530275
C8	H22	1.091915
C8	H23	1.082683
C9	C10	1.392197
C9	C15	1.388218
C10	C16	1.386596
C11	H25	1.090299
C11	H26	1.088845
C11	H24	1.085356
C12	C17	1.385753
C12	H27	1.082751
C13	C18	1.386014
C13	H28	1.082674
C15	C19	1.381350
C15	H29	1.081346
C16	C20	1.380763
C16	H30	1.081568
C17	C21	1.387033
C17	H31	1.081883
C18	C21	1.386810
C18	H32	1.081869
C19	C20	1.396835
C19	H33	1.081430
C20	H34	1.081444
C21	H35	1.081957

Total SCF energy

	Value	Units
Total Energy	-1276.74760579	Eh
Nuclear Repulsion	1702.23967398	Eh
Electronic Energy	-2978.98727977	Eh
One Electron Energy	-5104.16122560	Eh
Two Electron Energy	2125.17394583	Eh
Potential Energy	-2549.07404700	Eh
Kinetic Energy	1272.32644120	Eh
Virial Ratio	2.00347487
Dispersion correction	-0.015411593	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	14.49615	-15.44016	-0.94401
y	2.65241	-3.65144	-0.99903
z	-2.53437	2.05544	-0.47893
μ [Debye]			3.69968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.74760579	Eh
Final Single Point Energy	-1276.76303511
Nuclear Repulsion	1702.23967398	Eh
Zero point vibrational energy	0.28743415	Eh
Dispersion correction	-0.015411593	Eh


Total enthalpy	-1276.45683153	Eh
Final Gibbs free energy	-1276.52093369	Eh

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