MEFENACET_2

Title:	MEFENACET_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285591
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_2
S	2.509383	-2.008442	-0.185238
O	0.069754	-1.069483	0.010886
O	-0.285173	1.845089	-0.177758
N	-2.472830	1.296365	-0.302879
N	1.848018	0.418517	0.198527
C	-3.542929	0.353073	-0.114393
C	-1.206207	1.048412	0.025765
C	-0.890357	-0.268159	0.736668
C	3.777443	-0.815188	-0.063503
C	3.241213	0.451144	0.152283
C	-2.831576	2.570043	-0.924957
C	-4.308429	0.409056	1.040627
C	-3.821465	-0.571453	-1.109575
C	1.341845	-0.780095	0.032886
C	5.149624	-1.004241	-0.153180
C	4.052699	1.567578	0.284225
C	-5.353112	-0.486652	1.208177
C	-4.867324	-1.464613	-0.934531
C	5.959107	0.107355	-0.020309
C	5.417352	1.376559	0.194423
C	-5.630698	-1.423037	0.222887
H	-0.483329	-0.033347	1.722132
H	-1.748555	-0.919808	0.843449
H	-3.653165	3.019272	-0.369892
H	-3.151406	2.398351	-1.952452
H	-1.970308	3.229185	-0.915130
H	-4.086016	1.148739	1.800062
H	-3.222103	-0.589633	-2.011554
H	5.572391	-1.985423	-0.320182
H	3.627815	2.548429	0.449170
H	-5.951935	-0.450692	2.108488
H	-5.087658	-2.190996	-1.705407
H	7.032322	-0.009170	-0.084563
H	6.078709	2.226609	0.292161
H	-6.447774	-2.119672	0.355596
H	1.177301	1.226547	0.165168

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	1.745466
S1	C14	1.708672
O2	C8	1.445923
O2	C14	1.304778
O3	C7	1.234674
N4	C11	1.462168
N4	C6	1.438902
N4	C7	1.331849
N5	C10	1.394344
N5	C14	1.311609
N5	H36	1.050660
C6	C12	1.386793
C6	C13	1.386621
C7	C8	1.529217
C8	H22	1.091764
C8	H23	1.082845
C9	C10	1.392014
C9	C15	1.388043
C10	C16	1.386486
C11	H25	1.089732
C11	H24	1.088537
C11	H26	1.084595
C12	C17	1.386264
C12	H27	1.083208
C13	C18	1.386433
C13	H28	1.083112
C15	C19	1.381508
C15	H29	1.081360
C16	C20	1.380880
C16	H30	1.081574
C17	C21	1.387324
C17	H31	1.081870
C18	C21	1.387114
C18	H32	1.081864
C19	C20	1.396598
C19	H33	1.081433
C20	H34	1.081448
C21	H35	1.081908

Total SCF energy

	Value	Units
Total Energy	-1276.75546543	Eh
Nuclear Repulsion	1708.89416561	Eh
Electronic Energy	-2985.64963105	Eh
One Electron Energy	-5117.19622047	Eh
Two Electron Energy	2131.54658942	Eh
Potential Energy	-2549.08884001	Eh
Kinetic Energy	1272.33337458	Eh
Virial Ratio	2.00347558
Dispersion correction	-0.015796020	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-12.27380	12.81842	0.54463
y	7.46926	-7.58771	-0.11846
z	0.48562	-0.08988	0.39574
μ [Debye]			1.73748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.75546543	Eh
Final Single Point Energy	-1276.77131542
Nuclear Repulsion	1708.89416561	Eh
Zero point vibrational energy	0.28758586	Eh
Dispersion correction	-0.015796020	Eh


Total enthalpy	-1276.46498346	Eh
Final Gibbs free energy	-1276.5290271	Eh

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