/low-field_CCS Mefenacet_C1

Title:	/low-field_CCS Mefenacet_C1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495167
Program:	Orca 6.0.1 - RELEASE
Author:	Haack, Alexander: Ieritano, Christian
Formula:	C16H15N2O2S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

36
/low-field_CCS Mefenacet_C1
S	1.896582	0.673181	1.172351
O	0.649698	2.192394	-0.685790
O	-0.752221	0.033033	-0.630512
N	-2.593159	0.936559	0.347713
N	2.332191	0.828500	-1.321897
C	-3.373122	-0.257378	0.148876
C	-1.331688	0.964975	-0.106361
C	-0.555272	2.281838	0.079195
C	3.198316	-0.274763	0.497801
C	3.302052	-0.068518	-0.872186
C	-3.278510	2.085914	0.926402
C	-3.581853	-1.116431	1.215186
C	-3.929418	-0.516141	-1.092618
C	1.519725	1.277247	-0.387008
C	4.057830	-1.140502	1.157594
C	4.265105	-0.713011	-1.630857
C	-4.361200	-2.248103	1.035627
C	-4.704643	-1.651307	-1.267275
C	5.020474	-1.784627	0.403869
C	5.121959	-1.573503	-0.971890
C	-4.921867	-2.515275	-0.204413
H	-1.076357	3.143427	-0.327547
H	-0.320753	2.473477	1.129591
H	-3.967717	1.731149	1.689032
H	-3.850416	2.629527	0.171917
H	-2.580059	2.766664	1.408819
H	-3.133814	-0.901084	2.177413
H	-3.750857	0.163309	-1.916352
H	3.979904	-1.306611	2.223213
H	4.341266	-0.550758	-2.697698
H	-4.528130	-2.922909	1.864741
H	-5.140869	-1.859815	-2.235178
H	5.705862	-2.464955	0.890385
H	5.884505	-2.094039	-1.534916
H	-5.529927	-3.399510	-0.342895
H	2.192165	1.078457	-2.289702

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	1.745889
S1	C14	1.714210
O2	C14	1.297579
O2	C8	1.430089
O3	C7	1.216155
N4	C6	1.439918
N4	C11	1.457945
N4	C7	1.341007
N5	C14	1.317381
N5	C10	1.395533
N5	H36	1.009323
C6	C12	1.385120
C6	C13	1.384822
C7	C8	1.539929
C8	H23	1.093186
C8	H22	1.085958
C9	C10	1.389303
C9	C15	1.386937
C10	C16	1.385072
C11	H26	1.088109
C11	H24	1.087414
C11	H25	1.091714
C12	H27	1.083049
C12	C17	1.385751
C13	C18	1.385670
C13	H28	1.082624
C15	C19	1.381912
C15	H29	1.081299
C16	C20	1.381623
C16	H30	1.081793
C17	C21	1.386877
C17	H31	1.081970
C18	C21	1.386832
C18	H32	1.081945
C19	H33	1.081342
C19	C20	1.395559
C20	H34	1.081403
C21	H35	1.082029

Total SCF energy

	Value	Units
Total Energy	-1276.73532879262120	Eh
Nuclear Repulsion	1755.03926586270927	Eh
Electronic Energy	-3031.77459323271387	Eh
One Electron Energy	-5209.86183796535988	Eh
Two Electron Energy	2178.08724473264601	Eh
Potential Energy	-2549.10261505844301	Eh
Kinetic Energy	1272.36728626582158	Eh
Virial Ratio	2.00343300442722

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-11.150940778	12.807566708	1.656625930
y	-1.082177138	2.422144772	1.339967634
z	0.597031311	-0.594970114	0.002061197
μ [Debye]			5.415835536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.73532879	Eh
Dispersion correction	-0.01534466	Eh
Final Single Point Energy	-1276.75811572	Eh
Nuclear Repulsion	1755.03926586	Eh
Zero point vibrational energy	0.28759505	Eh


Total enthalpy	-1276.45151056	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02746173	Eh
Rotational entropy	0.01647627	Eh
Translational entropy	0.02042419	Eh
Final entropy	0.06436219	Eh
Final Gibbs free energy	-1276.51587275	Eh

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