21_FREQ_LibXC_MN15__DEF2-TZVP_DMSO

Title:	21_FREQ_LibXC_MN15__DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486249
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C14H12N2O2S
Calculation type:	Single point Minimum
Method:

JOB |

Atomic coordinates [Å]

31
21_FREQ_LibXC_MN15__DEF2-TZVP_DMSO
S	0.749244	2.473340	-4.039366
C	1.430859	1.771520	-1.909847
N	-0.462486	2.055425	-3.112267
O	0.114280	1.816961	-1.833389
C	0.715990	1.448829	-5.446173
N	1.965834	2.021777	-3.072260
O	0.883975	3.826454	-4.502069
C	0.501897	0.083508	-5.269948
H	0.343706	-0.316120	-4.275537
C	0.494900	-0.740804	-6.379849
H	0.333066	-1.805231	-6.257912
C	0.691080	-0.218905	-7.663545
C	0.904176	1.151763	-7.809508
H	1.060978	1.562630	-8.799647
C	0.919922	1.994552	-6.707151
H	1.085811	3.057431	-6.817154
C	0.651555	-1.122835	-8.859110
H	1.067545	-0.632006	-9.737702
H	1.205111	-2.042859	-8.669545
H	-0.379449	-1.404527	-9.084351
C	2.169314	1.452237	-0.691143
C	1.486840	1.132562	0.484310
H	0.405026	1.120748	0.495867
C	2.205254	0.829369	1.630736
H	1.680867	0.580857	2.544046
C	3.596859	0.843104	1.605339
H	4.154109	0.605185	2.502519
C	4.275677	1.161226	0.432358
H	5.357567	1.171860	0.416055
C	3.564815	1.467436	-0.717457
H	4.077611	1.720562	-1.636326

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O7	1.436372
S1	N3	1.581915
S1	C5	1.740642
S1	N6	1.618423
C2	N6	1.303852
C2	C21	1.460307
C2	O4	1.319580
N3	O4	1.423044
C5	C15	1.389053
C5	C8	1.393195
C8	C10	1.382541
C8	H9	1.083319
C10	H11	1.083542
C10	C12	1.399550
C12	C17	1.499342
C12	C13	1.394792
C13	H14	1.083408
C13	C15	1.387708
C15	H16	1.081356
C17	H20	1.092270
C17	H19	1.090323
C17	H18	1.088983
C21	C30	1.395832
C21	C22	1.396300
C22	C24	1.386484
C22	H23	1.081940
C24	C26	1.391904
C24	H25	1.082070
C26	C28	1.392078
C26	H27	1.082619
C28	C30	1.386061
C28	H29	1.082065
C30	H31	1.082291

Solvation input


CPCM Dielectric	-0.02290673790951Eh
Parameters:
Epsilon	47.3810
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.1600
C	2.0400
N	1.8600
O	1.8240
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1198.02983377308465	Eh
Nuclear Repulsion	1492.86310248348718	Eh
Electronic Energy	-2690.87003012836931	Eh
One Electron Energy	-4602.13961325477521	Eh
Two Electron Energy	1911.26958312640591	Eh
Potential Energy	-2389.11546679097910	Eh
Kinetic Energy	1191.08563301789445	Eh
Virial Ratio	2.00583014399863

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.020266487	-2.751292794	1.268973693
y	-11.697017312	9.259167920	-2.437849392
z	-7.573480995	7.439492442	-0.133988554
μ [Debye]			6.994036441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1198.02983377	Eh
Final Single Point Energy	-1198.02983377	Eh
CPCM Dielectric	-0.02290674	Eh
Nuclear Repulsion	1492.86310248	Eh
Zero point vibrational energy	0.23569007	Eh


Total enthalpy	-1197.77700872	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02381705	Eh
Rotational entropy	0.01612214	Eh
Translational entropy	0.02029008	Eh
Final entropy	0.06022927	Eh
Final Gibbs free energy	-1197.83723799	Eh

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