44_FREQ_B3LYP_DEF2-TZVP_DMSO

Title:	44_FREQ_B3LYP_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486344
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H15N3O4S2
Calculation type:	Single point Minimum
Method:	DFT ( B3LYP )

JOB |

Atomic coordinates [Å]

36
44_FREQ_B3LYP_DEF2-TZVP_DMSO
S	0.168143	13.222655	6.495886
S	0.946871	15.395294	7.810820
N	1.108629	13.808516	7.612193
O	-0.773921	12.215155	6.913833
C	-0.284414	15.631481	6.424947
N	-0.605193	14.506818	5.841015
O	0.308777	15.729051	9.063879
C	-1.771001	16.984359	5.054608
H	-2.716144	17.263401	5.526973
H	-1.897573	16.042278	4.529344
N	-0.768191	16.814056	6.123616
O	2.172381	16.098642	7.505261
C	-1.312965	18.079162	4.099524
H	-0.416005	17.753261	3.558840
H	-2.104372	18.287589	3.380441
O	-1.046814	19.293893	4.793401
C	-0.024227	19.117258	5.767440
H	0.119081	20.078403	6.259767
H	0.912289	18.821985	5.278642
C	-0.420402	18.072523	6.804561
H	0.396102	17.918607	7.503157
H	-1.300932	18.407004	7.358075
C	1.177915	12.539841	5.219635
C	2.411835	13.114079	4.917161
H	2.781419	13.959137	5.481813
C	3.167536	12.579188	3.886862
H	4.128171	13.021991	3.652548
C	2.715028	11.477902	3.149343
C	1.474475	10.924810	3.474666
H	1.105169	10.073050	2.916710
C	0.701145	11.444901	4.504536
H	-0.255216	11.004297	4.748543
C	3.559652	10.897125	2.049637
H	3.973451	11.683936	1.416140
H	2.984837	10.211823	1.427097
H	4.404440	10.343244	2.469253

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	1.441257
S1	N6	1.635842
S1	C23	1.764849
S1	N3	1.572860
S2	N3	1.607322
S2	O12	1.445662
S2	O7	1.445239
S2	C5	1.868821
C5	N11	1.312754
C5	N6	1.307189
C8	H9	1.092835
C8	N11	1.475605
C8	H10	1.086020
C8	C13	1.523344
N11	C20	1.472543
C13	O16	1.424034
C13	H15	1.089425
C13	H14	1.096854
O16	C17	1.423248
C17	C20	1.524482
C17	H18	1.089368
C17	H19	1.096892
C20	H21	1.085544
C20	H22	1.092515
C23	C24	1.394202
C23	C31	1.391966
C24	H25	1.081456
C24	C26	1.385175
C26	H27	1.083419
C26	C28	1.400546
C28	C29	1.396681
C28	C33	1.503345
C29	H30	1.083142
C29	C31	1.388944
C31	H32	1.080878
C33	H34	1.091613
C33	H35	1.089774
C33	H36	1.093859

Solvation input


CPCM Dielectric	-0.03435214305118Eh
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	-1727.55648863191709	Eh
Nuclear Repulsion	2142.02240939719104	Eh
Electronic Energy	-3869.54456126877494	Eh
One Electron Energy	-6628.00203662852255	Eh
Two Electron Energy	2758.45747535974760	Eh
Potential Energy	-3449.73762979710909	Eh
Kinetic Energy	1722.18114116519200	Eh
Virial Ratio	2.00312124394945

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	3.142321170	-3.117664127	0.024657043
y	4.202725106	-3.567184160	0.635540947
z	-20.398959761	16.444731171	-3.954228590
μ [Debye]			10.180033951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1727.55648863	Eh
Final Single Point Energy	-1727.55648863	Eh
CPCM Dielectric	-0.03435214	Eh
Nuclear Repulsion	2142.0224094	Eh
Zero point vibrational energy	0.27523368	Eh


Total enthalpy	-1727.2609545	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02960039	Eh
Rotational entropy	0.01647373	Eh
Translational entropy	0.02055954	Eh
Final entropy	0.06663366	Eh
Final Gibbs free energy	-1727.32758816	Eh

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