30_FREQ_TPSS_DEF2-TZVP_DMSO

Title:	30_FREQ_TPSS_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486273
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C14H13N3OS2
Calculation type:	Single point Minimum
Method:	DFT ( TPSS )

JOB |

Atomic coordinates [Å]

33
30_FREQ_TPSS_DEF2-TZVP_DMSO
S	4.539345	3.329314	-13.279936
S	5.654176	3.838572	-15.654492
O	4.298162	1.954530	-12.838941
N	4.209849	3.782567	-14.758935
C	6.715674	3.897495	-14.233411
C	3.592828	4.387275	-12.222010
N	6.131207	3.717106	-13.064200
C	3.003386	3.855269	-11.072470
H	3.111921	2.800581	-10.844118
N	8.038840	4.094559	-14.420827
H	8.317643	4.293986	-15.376761
C	2.278504	4.698568	-10.232854
H	1.820591	4.289556	-9.335751
C	2.129943	6.062482	-10.525142
C	2.736495	6.569266	-11.686734
H	2.635855	7.624713	-11.926962
C	3.466066	5.744273	-12.536673
H	3.929368	6.142372	-13.433643
C	1.317854	6.960868	-9.627526
H	1.291552	6.577219	-8.603735
H	1.721055	7.977905	-9.618496
H	0.282457	7.020672	-9.987354
C	9.113504	4.031458	-13.503614
C	10.395809	4.256661	-14.032909
C	8.962374	3.762840	-12.135587
C	11.512637	4.212658	-13.204104
H	10.508979	4.463441	-15.094665
C	10.094640	3.719882	-11.319295
H	7.978760	3.590981	-11.719005
C	11.370165	3.943407	-11.839632
H	12.497000	4.388629	-13.628978
H	9.968355	3.509912	-10.260541
H	12.241808	3.909269	-11.192617

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	1.652558
S1	N4	1.581595
S1	O3	1.463789
S1	C6	1.770419
S2	C5	1.774745
S2	N4	1.700364
C5	N7	1.319544
C5	N10	1.350825
C6	C8	1.397109
C6	C17	1.398758
C8	C12	1.393399
C8	H9	1.084570
N10	H11	1.015535
N10	C23	1.414272
C12	C14	1.402770
C12	H13	1.087092
C14	C15	1.405002
C14	C19	1.507415
C15	H16	1.087109
C15	C17	1.391145
C17	H18	1.085213
C19	H22	1.097770
C19	H21	1.094083
C19	H20	1.093630
C23	C24	1.405409
C23	C25	1.402317
C24	C26	1.391459
C24	H27	1.087608
C25	H29	1.081930
C25	C28	1.396497
C26	C30	1.398062
C26	H31	1.086487
C28	C30	1.395592
C28	H32	1.086736
C30	H33	1.086073

Solvation input


CPCM Dielectric	-0.02768849353999Eh
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	-1577.64472911794223	Eh
Nuclear Repulsion	1745.50280445042358	Eh
Electronic Energy	-3323.11984507482566	Eh
One Electron Energy	-5629.54653352107380	Eh
Two Electron Energy	2306.42668844624814	Eh
Potential Energy	-3150.11179669224202	Eh
Kinetic Energy	1572.46706757429956	Eh
Virial Ratio	2.00329269951048

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.413706194	0.765193806	1.178900001
y	10.832610546	-8.596359873	2.236250672
z	15.039327480	-14.503725796	0.535601684
μ [Debye]			6.568220195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1577.64472912	Eh
Final Single Point Energy	-1577.64472912	Eh
CPCM Dielectric	-0.02768849	Eh
Nuclear Repulsion	1745.50280445	Eh
Zero point vibrational energy	0.24429249	Eh


Total enthalpy	-1577.38122157	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02742653	Eh
Rotational entropy	0.0165066	Eh
Translational entropy	0.02044313	Eh
Final entropy	0.06437626	Eh
Final Gibbs free energy	-1577.44559783	Eh

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