44_FREQ_CAM-B3LYP_DEF2-TZVP_DMSO

Title:	44_FREQ_CAM-B3LYP_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486264
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H15N3O4S2
Calculation type:	Single point Minimum
Method:	DFT ( CAM-B3LYP )

JOB |

Atomic coordinates [Å]

36
44_FREQ_CAM-B3LYP_DEF2-TZVP_DMSO
S	0.139634	13.221310	6.482363
S	0.940845	15.376442	7.776983
N	1.067222	13.801431	7.596855
O	-0.793921	12.216940	6.894337
C	-0.289303	15.617927	6.420955
N	-0.619636	14.499914	5.839844
O	0.332352	15.738938	9.025444
C	-1.759741	16.976232	5.062389
H	-2.698240	17.272126	5.534591
H	-1.901942	16.034999	4.541811
N	-0.761875	16.797518	6.123448
O	2.159582	16.055953	7.436247
C	-1.287709	18.054895	4.107078
H	-0.393469	17.715087	3.572787
H	-2.071954	18.268861	3.383830
O	-1.007989	19.260448	4.794579
C	0.009764	19.075556	5.760009
H	0.173748	20.035196	6.245850
H	0.937408	18.760456	5.269144
C	-0.398816	18.047338	6.798063
H	0.413879	17.886692	7.497963
H	-1.274265	18.395663	7.348356
C	1.150412	12.551196	5.218887
C	2.363346	13.151455	4.909254
H	2.710977	14.011511	5.464950
C	3.126315	12.627635	3.887376
H	4.074222	13.090074	3.643439
C	2.700154	11.511294	3.167965
C	1.481823	10.931299	3.500419
H	1.135525	10.064211	2.953272
C	0.701307	11.442009	4.522495
H	-0.242325	10.981576	4.776590
C	3.553514	10.945011	2.074021
H	3.901109	11.732230	1.404734
H	3.009450	10.204740	1.490451
H	4.438576	10.462547	2.493389

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	1.431784
S1	N6	1.619923
S1	C23	1.751313
S1	N3	1.561747
S2	N3	1.590307
S2	O12	1.436369
S2	O7	1.435382
S2	C5	1.846724
C5	N11	1.305094
C5	N6	1.302599
C8	H9	1.091471
C8	N11	1.467488
C8	H10	1.084962
C8	C13	1.516228
N11	C20	1.465936
C13	O16	1.415719
C13	H15	1.088076
C13	H14	1.095720
O16	C17	1.414942
C17	C20	1.517144
C17	H18	1.088045
C17	H19	1.095792
C20	H21	1.084500
C20	H22	1.091130
C23	C24	1.388306
C23	C31	1.384541
C24	H25	1.081361
C24	C26	1.378675
C26	H27	1.082535
C26	C28	1.394770
C28	C29	1.389694
C28	C33	1.498537
C29	H30	1.082189
C29	C31	1.383716
C31	H32	1.080280
C33	H34	1.090175
C33	H35	1.088375
C33	H36	1.091776

Solvation input


CPCM Dielectric	-0.03441566663280Eh
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	-1727.77272125804166	Eh
Nuclear Repulsion	2157.71540844146421	Eh
Electronic Energy	-3885.45372142681572	Eh
One Electron Energy	-6658.81721273663243	Eh
Two Electron Energy	2773.36349130981671	Eh
Potential Energy	-3450.30346261388422	Eh
Kinetic Energy	1722.53074135584279	Eh
Virial Ratio	2.00304318510918

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	3.310324783	-3.275761221	0.034563562
y	4.297872919	-3.664362173	0.633510745
z	-20.175696273	16.295917540	-3.879778733
μ [Debye]			9.992600811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1727.77272126	Eh
Final Single Point Energy	-1727.77272126	Eh
CPCM Dielectric	-0.03441567	Eh
Nuclear Repulsion	2157.71540844	Eh
Zero point vibrational energy	0.27958115	Eh


Total enthalpy	-1727.47324117	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02875859	Eh
Rotational entropy	0.01645067	Eh
Translational entropy	0.02055954	Eh
Final entropy	0.06576879	Eh
Final Gibbs free energy	-1727.53900997	Eh

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