31_FREQ_revPBE_DEF2-TZVP_DMSO

Title:	31_FREQ_revPBE_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486305
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H17N3OS2
Calculation type:	Single point Minimum
Method:	DFT ( revPBE )

JOB |

Atomic coordinates [Å]

35
31_FREQ_revPBE_DEF2-TZVP_DMSO
S	4.551670	3.341703	-13.401328
S	5.588781	3.972596	-15.789015
O	4.338375	1.936732	-13.014498
N	4.159098	3.848424	-14.857063
C	6.701910	4.002634	-14.385549
C	3.611572	4.344218	-12.257143
N	6.140760	3.757858	-13.205719
C	2.992908	3.740924	-11.153843
H	3.069334	2.664287	-11.002973
N	8.009352	4.234413	-14.589528
H	8.275046	4.468555	-15.542631
C	2.275625	4.538070	-10.252671
H	1.793177	4.066518	-9.393221
C	2.165371	5.929264	-10.433883
C	2.800249	6.509297	-11.553918
H	2.729174	7.587711	-11.715868
C	3.518905	5.731318	-12.463372
H	4.000991	6.193590	-13.325568
C	1.382523	6.785674	-9.465637
H	1.050232	6.205634	-8.594496
H	1.988237	7.634210	-9.111855
H	0.491199	7.210519	-9.955285
C	9.142237	4.128217	-13.609407
C	9.212671	2.699990	-13.026309
H	9.330819	1.958920	-13.830484
H	10.080598	2.624591	-12.355214
H	8.310989	2.455568	-12.450184
C	8.978854	5.180883	-12.490810
H	8.072711	4.999822	-11.898568
H	9.846693	5.133415	-11.816834
H	8.926070	6.193417	-12.917211
C	10.418472	4.424907	-14.423281
H	10.379817	5.433320	-14.862999
H	11.294992	4.370897	-13.763885
H	10.549816	3.690560	-15.232643

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	1.472778
S1	C6	1.788290
S1	N4	1.590611
S1	N7	1.654284
S2	C5	1.791557
S2	N4	1.711124
C5	N10	1.343404
C5	N7	1.329212
C6	C17	1.405405
C6	C8	1.401421
C8	C12	1.400731
C8	H9	1.089839
N10	H11	1.016770
N10	C23	1.501780
C12	H13	1.092599
C12	C14	1.407272
C14	C15	1.412086
C14	C19	1.511221
C15	C17	1.396003
C15	H16	1.092820
C17	H18	1.090635
C19	H22	1.102137
C19	H21	1.100938
C19	H20	1.098067
C23	C24	1.544279
C23	C32	1.542463
C23	C28	1.544687
C24	H26	1.099705
C24	H27	1.097585
C24	H25	1.099928
C28	H31	1.099922
C28	H30	1.099837
C28	H29	1.097556
C32	H34	1.098184
C32	H33	1.100792
C32	H35	1.100720

Solvation input


CPCM Dielectric	-0.02694939585322Eh
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	-1503.28773833132573	Eh
Nuclear Repulsion	1628.38100657340647	Eh
Electronic Energy	-3131.64179550887911	Eh
One Electron Energy	-5297.12540326099042	Eh
Two Electron Energy	2165.48360775211131	Eh
Potential Energy	-3001.75727295286151	Eh
Kinetic Energy	1498.46953462153579	Eh
Virial Ratio	2.00321541652898

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	17.787732985	-15.853965101	1.933767884
y	9.572638552	-7.330276899	2.242361653
z	13.293813235	-12.494616148	0.799197088
μ [Debye]			7.795641010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1503.28773833	Eh
Final Single Point Energy	-1503.28773833	Eh
CPCM Dielectric	-0.0269494	Eh
Nuclear Repulsion	1628.38100657	Eh
Zero point vibrational energy	0.27034159	Eh


Total enthalpy	-1502.99665852	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0309718	Eh
Rotational entropy	0.01617527	Eh
Translational entropy	0.0203466	Eh
Final entropy	0.06749367	Eh
Final Gibbs free energy	-1503.06415219	Eh

Report data

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