31_FREQ_TPSS_DEF2-TZVP_DMSO

Title:	31_FREQ_TPSS_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486339
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H17N3OS2
Calculation type:	Single point Minimum
Method:	DFT ( TPSS )

JOB |

Atomic coordinates [Å]

35
31_FREQ_TPSS_DEF2-TZVP_DMSO
S	4.564006	3.358332	-13.409885
S	5.587630	3.988293	-15.795221
O	4.350368	1.961002	-13.021666
N	4.169175	3.868739	-14.853819
C	6.701168	4.012600	-14.402849
C	3.635472	4.351229	-12.270706
N	6.146834	3.765094	-13.225366
C	3.064568	3.752659	-11.146473
H	3.172813	2.685597	-10.985250
N	8.003943	4.239632	-14.599025
H	8.283578	4.467841	-15.546855
C	2.355614	4.544963	-10.243485
H	1.909520	4.082387	-9.366662
C	2.207741	5.923545	-10.447289
C	2.793672	6.498901	-11.588734
H	2.689598	7.566739	-11.764897
C	3.504599	5.725752	-12.499664
H	3.950533	6.176533	-13.380520
C	1.431114	6.773970	-9.474174
H	1.145199	6.200139	-8.588889
H	2.021565	7.640516	-9.156452
H	0.518170	7.160053	-9.943791
C	9.112927	4.127565	-13.597079
C	9.164930	2.700255	-13.027552
H	9.313561	1.972564	-13.832039
H	10.004263	2.623974	-12.328673
H	8.244346	2.455254	-12.491855
C	8.919136	5.166265	-12.479672
H	7.997495	4.979291	-11.923047
H	9.763744	5.106910	-11.785335
H	8.882893	6.177000	-12.899110
C	10.400074	4.430594	-14.376844
H	10.367310	5.438734	-14.804888
H	11.256247	4.370003	-13.699545
H	10.545419	3.705728	-15.185581

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	O3	1.465908
S1	C6	1.773626
S1	N4	1.581566
S1	N7	1.644642
S2	C5	1.783047
S2	N4	1.706618
C5	N10	1.336881
C5	N7	1.324769
C6	C17	1.399594
C6	C8	1.395750
C8	C12	1.394901
C8	H9	1.084588
N10	H11	1.014227
N10	C23	1.498766
C12	H13	1.087104
C12	C14	1.401389
C14	C15	1.406146
C14	C19	1.507755
C15	C17	1.390313
C15	H16	1.087264
C17	H18	1.085342
C19	H22	1.096844
C19	H21	1.095665
C19	H20	1.093050
C23	C24	1.537621
C23	C32	1.535125
C23	C28	1.537872
C24	H26	1.094866
C24	H27	1.092919
C24	H25	1.094909
C28	H31	1.094910
C28	H30	1.094984
C28	H29	1.092800
C32	H34	1.093361
C32	H33	1.095738
C32	H35	1.095724

Solvation input


CPCM Dielectric	-0.02709346839419Eh
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	-1503.80418486523354	Eh
Nuclear Repulsion	1638.01552992692064	Eh
Electronic Energy	-3141.79262132376016	Eh
One Electron Energy	-5316.37255452218869	Eh
Two Electron Energy	2174.57993319842853	Eh
Potential Energy	-3002.68162998495154	Eh
Kinetic Energy	1498.87744511971800	Eh
Virial Ratio	2.00328695302045

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	17.578729984	-15.623425649	1.955304336
y	9.398675976	-7.149419818	2.249256158
z	13.449799723	-12.636446515	0.813353208
μ [Debye]			7.852433028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1503.80418487	Eh
Final Single Point Energy	-1503.80418487	Eh
CPCM Dielectric	-0.02709347	Eh
Nuclear Repulsion	1638.01552993	Eh
Zero point vibrational energy	0.27429449	Eh


Total enthalpy	-1503.50935818	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02979695	Eh
Rotational entropy	0.01615707	Eh
Translational entropy	0.0203466	Eh
Final entropy	0.06630062	Eh
Final Gibbs free energy	-1503.57565879	Eh

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