MEFENACET_4

Title:	MEFENACET_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285589
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_4
S	3.194992	-1.382754	-0.894390
O	0.887626	-2.542705	-0.275233
O	-1.275410	-1.334056	-1.293440
N	-2.086709	-0.867877	0.728149
N	1.234947	-0.384464	0.479689
C	-2.945031	0.144187	0.142063
C	-1.245911	-1.516341	-0.008078
C	-0.263681	-2.525567	0.538788
C	3.355394	0.249825	-0.306654
C	2.209300	0.608861	0.412615
C	-2.094181	-1.000279	2.192587
C	-4.293390	-0.121197	-0.015253
C	-2.387553	1.362051	-0.206131
C	1.643281	-1.421601	-0.146793
C	4.417135	1.129639	-0.470044
C	2.116134	1.872644	0.985243
C	-5.107497	0.869548	-0.540980
C	-3.213146	2.343737	-0.729823
C	4.308255	2.382152	0.102457
C	3.169468	2.749766	0.823148
C	-4.568337	2.097528	-0.895803
H	-0.008175	-2.295650	1.569912
H	-0.704614	-3.521535	0.473395
H	-2.111819	-2.045686	2.490589
H	-2.994777	-0.519163	2.558807
H	-1.221337	-0.497385	2.609305
H	-4.701113	-1.084867	0.262999
H	-1.326329	1.532866	-0.073290
H	5.301784	0.847347	-1.024523
H	1.234609	2.148123	1.549151
H	-6.163800	0.679521	-0.674904
H	-2.795810	3.301991	-1.008239
H	5.120415	3.087939	-0.008155
H	3.115925	3.736638	1.263022
H	-5.208714	2.867499	-1.304966
H	-0.568077	-1.835332	-1.722457

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	1.742549
S1	C14	1.722852
O2	C8	1.410118
O2	C14	1.358082
O3	C7	1.298558
O3	H36	0.967292
N4	C11	1.470430
N4	C6	1.450685
N4	C7	1.292082
N5	C10	1.393039
N5	C14	1.278620
C6	C13	1.383912
C6	C12	1.383202
C7	C8	1.510753
C8	H23	1.091169
C8	H22	1.086905
C9	C10	1.399924
C9	C15	1.388547
C10	C16	1.390586
C11	H26	1.090144
C11	H24	1.087195
C11	H25	1.084741
C12	C17	1.385906
C12	H27	1.082738
C13	C18	1.385483
C13	H28	1.083061
C15	C19	1.381449
C15	H29	1.081545
C16	C20	1.380265
C16	H30	1.082112
C17	C21	1.387273
C17	H31	1.081583
C18	C21	1.387339
C18	H32	1.081636
C19	C20	1.396915
C19	H33	1.081653
C20	H34	1.081791
C21	H35	1.081828

Total SCF energy

	Value	Units
Total Energy	-1276.73196758	Eh
Nuclear Repulsion	1759.11387875	Eh
Electronic Energy	-3035.84584633	Eh
One Electron Energy	-5217.55136939	Eh
Two Electron Energy	2181.70552306	Eh
Potential Energy	-2549.05094157	Eh
Kinetic Energy	1272.31897400	Eh
Virial Ratio	2.00346846
Dispersion correction	-0.017007192	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-12.90820	11.12886	-1.77934
y	6.29480	-7.34381	-1.04901
z	6.88254	-6.25470	0.62784
μ [Debye]			5.48737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.73196758	Eh
Final Single Point Energy	-1276.7489617
Nuclear Repulsion	1759.11387875	Eh
Zero point vibrational energy	0.28816218	Eh
Dispersion correction	-0.017007192	Eh


Total enthalpy	-1276.44208461	Eh
Final Gibbs free energy	-1276.50540634	Eh

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