30_FREQ_TPSSH-D4_DEF2-TZVP_DMSO

Title:	30_FREQ_TPSSH-D4_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486297
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C14H13N3OS2
Calculation type:	Single point Minimum
Method:	DFT ( TPSSh )

JOB |

Atomic coordinates [Å]

33
30_FREQ_TPSSH-D4_DEF2-TZVP_DMSO
S	4.536413	3.290971	-13.285489
S	5.629801	3.845189	-15.648168
O	4.291944	1.925785	-12.849585
N	4.201043	3.731347	-14.754192
C	6.689241	3.889759	-14.239719
C	3.613360	4.347420	-12.228996
N	6.112623	3.681214	-13.077743
C	3.007871	3.824754	-11.091131
H	3.087408	2.768411	-10.871432
N	8.001983	4.107032	-14.422943
H	8.283333	4.312274	-15.373030
C	2.304651	4.679936	-10.251632
H	1.830407	4.280862	-9.361948
C	2.199149	6.044136	-10.534972
C	2.823331	6.542011	-11.686392
H	2.753544	7.599207	-11.917525
C	3.528582	5.704766	-12.535578
H	4.006832	6.091565	-13.426616
C	1.414870	6.959045	-9.637378
H	1.267462	6.513949	-8.652546
H	1.919086	7.920768	-9.521762
H	0.428245	7.157675	-10.068537
C	9.063636	4.054687	-13.498685
C	10.345249	4.276662	-14.016724
C	8.898889	3.801027	-12.134589
C	11.450902	4.243930	-13.179829
H	10.466699	4.472166	-15.076932
C	10.019923	3.769135	-11.309707
H	7.914271	3.632304	-11.727338
C	11.295935	3.989049	-11.818338
H	12.436640	4.417233	-13.595699
H	9.884281	3.570753	-10.252603
H	12.159197	3.963262	-11.164161

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	N7	1.637036
S1	N4	1.569552
S1	O3	1.453792
S1	C6	1.756214
S2	C5	1.762988
S2	N4	1.689231
C5	N7	1.313837
C5	N10	1.343157
C6	C8	1.390875
C6	C17	1.394119
C8	C12	1.389465
C8	H9	1.081875
N10	H11	1.011903
N10	C23	1.408581
C12	C14	1.397302
C12	H13	1.084299
C14	C15	1.401160
C14	C19	1.502607
C15	H16	1.084415
C15	C17	1.385451
C17	H18	1.082721
C19	H22	1.094889
C19	H21	1.092022
C19	H20	1.090749
C23	C24	1.400060
C23	C25	1.397227
C24	C26	1.387059
C24	H27	1.084902
C25	H29	1.078793
C25	C28	1.392180
C26	C30	1.393785
C26	H31	1.083818
C28	C30	1.391141
C28	H32	1.084077
C30	H33	1.083436

Solvation input


CPCM Dielectric	-0.02840670109980Eh
Parameters:
Epsilon	47.3810
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.1600
O	1.8240
N	1.8600
C	2.0400
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1577.54139149955063	Eh
Nuclear Repulsion	1757.18540111016318	Eh
Electronic Energy	-3334.69838737613782	Eh
One Electron Energy	-5652.58254960723025	Eh
Two Electron Energy	2317.88416223109243	Eh
Potential Energy	-3150.04909161005889	Eh
Kinetic Energy	1572.50770011050804	Eh
Virial Ratio	2.00320105993038

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.624332521	0.635391844	1.259724365
y	11.022172842	-8.715652125	2.306520717
z	15.058284064	-14.543071612	0.515212452
μ [Debye]			6.807268736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1577.5413915	Eh
Dispersion correction	-0.06177429	Eh
Final Single Point Energy	-1577.60316579	Eh
CPCM Dielectric	-0.0284067	Eh
Nuclear Repulsion	1757.18540111	Eh
Zero point vibrational energy	0.24804301	Eh


Total enthalpy	-1577.33617946	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02707539	Eh
Rotational entropy	0.01648657	Eh
Translational entropy	0.02044313	Eh
Final entropy	0.06400509	Eh
Final Gibbs free energy	-1577.40018455	Eh

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