44_FREQ_M062X_DEF2-TZVP_DMSO

Title:	44_FREQ_M062X_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486258
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H15N3O4S2
Calculation type:	Single point Minimum
Method:	DFT ( M062X )

JOB |

Atomic coordinates [Å]

36
44_FREQ_M062X_DEF2-TZVP_DMSO
S	0.087466	13.199199	6.504673
S	0.914545	15.357529	7.773007
N	1.008927	13.773908	7.633806
O	-0.833412	12.177859	6.907845
C	-0.342397	15.592555	6.442424
N	-0.684146	14.473748	5.862486
O	0.355946	15.762915	9.032250
C	-1.780425	16.982425	5.074888
H	-2.691943	17.381949	5.523733
H	-1.992850	16.031239	4.596335
N	-0.807680	16.777551	6.156834
O	2.128795	16.014033	7.369542
C	-1.199608	17.978914	4.084014
H	-0.314559	17.546602	3.602774
H	-1.942827	18.214701	3.324622
O	-0.854324	19.190030	4.728842
C	0.121652	18.978861	5.730312
H	0.344257	19.945962	6.177224
H	1.034305	18.566036	5.284103
C	-0.394691	18.030240	6.801123
H	0.371944	17.851801	7.548642
H	-1.275723	18.453785	7.286969
C	1.110178	12.556350	5.234089
C	2.284262	13.224041	4.900049
H	2.589240	14.111019	5.442650
C	3.059515	12.726731	3.870215
H	3.978133	13.234160	3.601533
C	2.681050	11.574360	3.173261
C	1.501842	10.928231	3.534526
H	1.199307	10.032798	3.006133
C	0.706473	11.412037	4.564588
H	-0.207598	10.907217	4.845733
C	3.544489	11.051832	2.062316
H	3.681007	11.815656	1.295213
H	3.104517	10.169059	1.602369
H	4.534312	10.791380	2.441043

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	1.433073
S1	N6	1.622425
S1	C23	1.753162
S1	N3	1.566628
S2	N3	1.592526
S2	O12	1.438118
S2	O7	1.435989
S2	C5	1.845424
C5	N11	1.304709
C5	N6	1.305699
C8	H9	1.091763
C8	N11	1.469290
C8	H10	1.085768
C8	C13	1.520582
N11	C20	1.467957
C13	O16	1.414859
C13	H15	1.088415
C13	H14	1.096265
O16	C17	1.414236
C17	C20	1.520897
C17	H18	1.088378
C17	H19	1.096568
C20	H21	1.085520
C20	H22	1.091629
C23	C24	1.391354
C23	C31	1.385879
C24	H25	1.083585
C24	C26	1.381627
C26	H27	1.083297
C26	C28	1.398907
C28	C29	1.392310
C28	C33	1.500920
C29	H30	1.082833
C29	C31	1.388419
C31	H32	1.081393
C33	H34	1.091106
C33	H35	1.088308
C33	H36	1.091338

Solvation input


CPCM Dielectric	-0.03434220669283Eh
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	-1727.76632049009436	Eh
Nuclear Repulsion	2163.60327403112524	Eh
Electronic Energy	-3891.33527790712833	Eh
One Electron Energy	-6669.92478279198531	Eh
Two Electron Energy	2778.58950488485698	Eh
Potential Energy	-3450.16050328387792	Eh
Kinetic Energy	1722.39418279378333	Eh
Virial Ratio	2.00311899433357

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	3.656804660	-3.681357466	-0.024552806
y	4.553552380	-3.805793923	0.747758457
z	-20.241193105	16.361340517	-3.879852588
μ [Debye]			10.043480404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1727.76632049	Eh
Final Single Point Energy	-1727.76632049	Eh
CPCM Dielectric	-0.03434221	Eh
Nuclear Repulsion	2163.60327403	Eh
Zero point vibrational energy	0.27992309	Eh


Total enthalpy	-1727.46665487	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02800078	Eh
Rotational entropy	0.01643481	Eh
Translational entropy	0.02055954	Eh
Final entropy	0.06499512	Eh
Final Gibbs free energy	-1727.53164999	Eh

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