44_FREQ_TPSSh_DEF2-TZVP_DMSO

Title:	44_FREQ_TPSSh_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486278
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H15N3O4S2
Calculation type:	Single point Minimum
Method:	DFT ( TPSSh )

JOB |

Atomic coordinates [Å]

36
44_FREQ_TPSSh_DEF2-TZVP_DMSO
S	0.150259	13.219326	6.502738
S	0.945273	15.393060	7.793186
N	1.095299	13.801508	7.618848
O	-0.784452	12.200457	6.917961
C	-0.297590	15.619255	6.432478
N	-0.633934	14.494664	5.847440
O	0.332197	15.748415	9.055567
C	-1.789295	16.976936	5.070252
H	-2.722350	17.293906	5.543420
H	-1.938485	16.023850	4.568448
N	-0.784798	16.803203	6.136027
O	2.172260	16.083979	7.453665
C	-1.299298	18.041102	4.096010
H	-0.401755	17.687672	3.573025
H	-2.080947	18.257182	3.367826
O	-1.014890	19.264132	4.773678
C	0.015159	19.073946	5.741446
H	0.189223	20.041101	6.212702
H	0.935043	18.737607	5.246763
C	-0.407724	18.061133	6.800079
H	0.404660	17.888743	7.501969
H	-1.282859	18.425180	7.344163
C	1.161232	12.550244	5.227279
C	2.391755	13.137795	4.932336
H	2.749339	13.983928	5.506103
C	3.154253	12.613735	3.899762
H	4.112943	13.064904	3.668377
C	2.710143	11.511646	3.156227
C	1.472350	10.945484	3.475460
H	1.112343	10.092725	2.910631
C	0.691741	11.454163	4.506850
H	-0.263322	11.007229	4.750446
C	3.560480	10.940821	2.055125
H	3.988871	11.735593	1.440311
H	2.982299	10.271490	1.416890
H	4.394554	10.370598	2.476678

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	1.443672
S1	N6	1.634277
S1	C23	1.759697
S1	N3	1.574083
S2	N3	1.608086
S2	O12	1.448496
S2	O7	1.447669
S2	C5	1.856717
C5	N11	1.314149
C5	N6	1.311526
C8	H9	1.093137
C8	N11	1.474813
C8	H10	1.087400
C8	C13	1.523711
N11	C20	1.471577
C13	O16	1.426858
C13	H15	1.089916
C13	H14	1.097274
O16	C17	1.426095
C17	C20	1.524901
C17	H18	1.089848
C17	H19	1.097279
C20	H21	1.087353
C20	H22	1.092895
C23	C24	1.395132
C23	C31	1.393138
C24	H25	1.083059
C24	C26	1.386453
C26	H27	1.084518
C26	C28	1.401670
C28	C29	1.398063
C28	C33	1.503775
C29	H30	1.084359
C29	C31	1.389917
C31	H32	1.082236
C33	H34	1.092327
C33	H35	1.090707
C33	H36	1.094779

Solvation input


CPCM Dielectric	-0.03303879749497Eh
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	-1728.25013752852169	Eh
Nuclear Repulsion	2146.63591741939763	Eh
Electronic Energy	-3874.85301915028685	Eh
One Electron Energy	-6637.64129161824167	Eh
Two Electron Energy	2762.78827246795481	Eh
Potential Energy	-3450.79409072456019	Eh
Kinetic Energy	1722.54395319603850	Eh
Virial Ratio	2.00331264948096

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	3.248664406	-3.270634667	-0.021970261
y	4.232735439	-3.512480740	0.720254699
z	-20.350919165	16.470848926	-3.880070239
μ [Debye]			10.030990796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1728.25013753	Eh
Final Single Point Energy	-1728.25013753	Eh
CPCM Dielectric	-0.0330388	Eh
Nuclear Repulsion	2146.63591742	Eh
Zero point vibrational energy	0.27434715	Eh


Total enthalpy	-1727.95526047	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03012645	Eh
Rotational entropy	0.0164633	Eh
Translational entropy	0.02055954	Eh
Final entropy	0.06714929	Eh
Final Gibbs free energy	-1728.02240977	Eh

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