44_FREQ_TPSS_DEF2-TZVP_DMSO

Title:	44_FREQ_TPSS_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486340
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H15N3O4S2
Calculation type:	Single point Minimum
Method:	DFT ( TPSS )

JOB |

Atomic coordinates [Å]

36
44_FREQ_TPSS_DEF2-TZVP_DMSO
S	0.174585	13.219235	6.519896
S	0.961301	15.415019	7.805766
N	1.133343	13.812929	7.630082
O	-0.760604	12.193302	6.946467
C	-0.295637	15.626256	6.437782
N	-0.627234	14.494197	5.854925
O	0.341722	15.762849	9.077279
C	-1.812356	16.974439	5.075966
H	-2.745596	17.291947	5.553813
H	-1.959649	16.014582	4.580977
N	-0.797491	16.810469	6.141455
O	2.190436	16.120593	7.466423
C	-1.329525	18.037196	4.089815
H	-0.429992	17.684816	3.564520
H	-2.117431	18.248414	3.363322
O	-1.047237	19.273193	4.762081
C	-0.005227	19.089281	5.730305
H	0.165932	20.062619	6.195436
H	0.914506	18.752698	5.230211
C	-0.421052	18.077780	6.799395
H	0.397185	17.909061	7.499455
H	-1.297282	18.441971	7.346411
C	1.181901	12.545162	5.233000
C	2.415684	13.131020	4.930683
H	2.779152	13.978136	5.503645
C	3.173232	12.602828	3.891258
H	4.134069	13.052719	3.654579
C	2.721390	11.498871	3.147933
C	1.480093	10.934901	3.475272
H	1.113566	10.081152	2.911286
C	0.704108	11.446880	4.513437
H	-0.252960	11.001523	4.762748
C	3.565750	10.923864	2.039598
H	3.995327	11.718801	1.421377
H	2.980371	10.255279	1.402901
H	4.402007	10.348931	2.457120

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	O4	1.452267
S1	N6	1.646399
S1	C23	1.767813
S1	N3	1.582467
S2	N3	1.620850
S2	O12	1.457313
S2	O7	1.456574
S2	C5	1.869731
C5	N11	1.319859
C5	N6	1.315765
C8	H9	1.095484
C8	N11	1.480576
C8	H10	1.089970
C8	C13	1.528094
N11	C20	1.476709
C13	O16	1.435032
C13	H15	1.092337
C13	H14	1.099666
O16	C17	1.434248
C17	C20	1.529378
C17	H18	1.092259
C17	H19	1.099678
C20	H21	1.089983
C20	H22	1.095281
C23	C24	1.398873
C23	C31	1.397240
C24	H25	1.085357
C24	C26	1.390421
C26	H27	1.087026
C26	C28	1.405494
C28	C29	1.402152
C28	C33	1.507310
C29	H30	1.086881
C29	C31	1.393579
C31	H32	1.084656
C33	H34	1.094833
C33	H35	1.093187
C33	H36	1.097360

Solvation input


CPCM Dielectric	-0.03274133621563Eh
Parameters:
Epsilon	47.3810
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.1600
N	1.8600
O	1.8240
C	2.0400
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1728.37100345680392	Eh
Nuclear Repulsion	2136.73398847351609	Eh
Electronic Energy	-3865.07225059410439	Eh
One Electron Energy	-6618.22596835830791	Eh
Two Electron Energy	2753.15371776420352	Eh
Potential Energy	-3450.96757212154580	Eh
Kinetic Energy	1722.59656866474188	Eh
Virial Ratio	2.00335216898553

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	3.062661780	-3.123285378	-0.060623599
y	4.140292009	-3.423409919	0.716882090
z	-20.498036397	16.606892096	-3.891144301
μ [Debye]			10.058135605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1728.37100346	Eh
Final Single Point Energy	-1728.37100346	Eh
CPCM Dielectric	-0.03274134	Eh
Nuclear Repulsion	2136.73398847	Eh
Zero point vibrational energy	0.27027378	Eh


Total enthalpy	-1728.07983962	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03086066	Eh
Rotational entropy	0.01647611	Eh
Translational entropy	0.02055954	Eh
Final entropy	0.06789631	Eh
Final Gibbs free energy	-1728.14773593	Eh

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