21_FREQ_B97_DEF2-TZVP_DMSO

Title:	21_FREQ_B97_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486323
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C14H12N2O2S
Calculation type:	Single point Minimum
Method:	DFT ( B97 )

JOB |

Atomic coordinates [Å]

31
21_FREQ_B97_DEF2-TZVP_DMSO
S	0.705091	2.463937	-4.022437
C	1.424361	1.768153	-1.883229
N	-0.511700	2.023297	-3.073735
O	0.098967	1.783184	-1.790014
C	0.686729	1.424749	-5.453984
N	1.952863	2.033045	-3.050510
O	0.811695	3.829664	-4.491470
C	0.462734	0.053560	-5.297259
H	0.287317	-0.365034	-4.312926
C	0.465404	-0.762538	-6.420129
H	0.293875	-1.827823	-6.302101
C	0.683062	-0.232981	-7.702284
C	0.905858	1.143901	-7.828453
H	1.079593	1.571124	-8.810848
C	0.909818	1.978945	-6.714895
H	1.082347	3.042430	-6.821665
C	0.655160	-1.128641	-8.913079
H	1.107237	-0.640607	-9.778562
H	1.182399	-2.066553	-8.719442
H	-0.378562	-1.384637	-9.171612
C	2.180640	1.462108	-0.665766
C	1.516528	1.095299	0.515103
H	0.434984	1.034611	0.535855
C	2.252097	0.805265	1.659205
H	1.737267	0.521286	2.570480
C	3.646091	0.877138	1.634540
H	4.215793	0.649578	2.529378
C	4.308278	1.241275	0.460546
H	5.391088	1.298541	0.440913
C	3.581674	1.534557	-0.687991
H	4.089991	1.821933	-1.600776

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	1.447953
S1	N3	1.604612
S1	C5	1.769061
S1	N6	1.639282
C2	N6	1.308445
C2	C21	1.465550
C2	O4	1.328753
N3	O4	1.441703
C5	C15	1.395277
C5	C8	1.398176
C8	C10	1.388114
C8	H9	1.083930
C10	H11	1.085442
C10	C12	1.404182
C12	C17	1.506323
C12	C13	1.400486
C13	H14	1.085266
C13	C15	1.391878
C15	H16	1.082666
C17	H20	1.095881
C17	H19	1.093232
C17	H18	1.091610
C21	C30	1.403082
C21	C22	1.403583
C22	C24	1.390738
C22	H23	1.083444
C24	C26	1.396064
C24	H25	1.084489
C26	C28	1.396191
C26	H27	1.084933
C28	C30	1.390361
C28	H29	1.084501
C30	H31	1.083581

Solvation input


CPCM Dielectric	-0.02237944364980Eh
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	-1198.75164239515107	Eh
Nuclear Repulsion	1481.39360492661012	Eh
Electronic Energy	-2680.12286873848916	Eh
One Electron Energy	-4579.76998195709893	Eh
Two Electron Energy	1899.64711321860977	Eh
Potential Energy	-2393.18761703729433	Eh
Kinetic Energy	1194.43597464214326	Eh
Virial Ratio	2.00361314280935

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.255863970	-2.974895344	1.280968626
y	-11.623539287	9.237324066	-2.386215220
z	-7.776655164	7.556765701	-0.219889464
μ [Debye]			6.906610585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1198.7516424	Eh
Final Single Point Energy	-1198.7516424	Eh
CPCM Dielectric	-0.02237944	Eh
Nuclear Repulsion	1481.39360493	Eh
Zero point vibrational energy	0.23263023	Eh


Total enthalpy	-1198.50172355	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02409697	Eh
Rotational entropy	0.01614459	Eh
Translational entropy	0.02029008	Eh
Final entropy	0.06053165	Eh
Final Gibbs free energy	-1198.5622552	Eh

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