30_FREQ_r2SCAN_DEF2-TZVP_DMSO

Title:	30_FREQ_r2SCAN_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486311
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C14H13N3OS2
Calculation type:	Single point Minimum
Method:	DFT ( r2SCAN )

JOB |

Atomic coordinates [Å]

33
30_FREQ_r2SCAN_DEF2-TZVP_DMSO
S	4.535188	3.285513	-13.263767
S	5.632782	3.823155	-15.628746
O	4.287765	1.925339	-12.821484
N	4.204948	3.707294	-14.739579
C	6.691513	3.873822	-14.220725
C	3.606046	4.348450	-12.214576
N	6.111587	3.676919	-13.058058
C	2.961841	3.825404	-11.097801
H	3.016420	2.764869	-10.886555
N	8.004768	4.088054	-14.411153
H	8.277036	4.291110	-15.364178
C	2.252517	4.683429	-10.266760
H	1.747948	4.282407	-9.393797
C	2.178732	6.052554	-10.535084
C	2.841488	6.551320	-11.664363
H	2.796631	7.613267	-11.883677
C	3.552398	5.711327	-12.505282
H	4.060857	6.102148	-13.379383
C	1.390557	6.970177	-9.651492
H	1.204354	6.520048	-8.675915
H	1.907210	7.922092	-9.513202
H	0.420682	7.193986	-10.107776
C	9.073812	4.044321	-13.498980
C	10.346424	4.299193	-14.025970
C	8.930635	3.766220	-12.136822
C	11.460670	4.275932	-13.201566
H	10.453312	4.513374	-15.084897
C	10.060959	3.745118	-11.325035
H	7.954788	3.569862	-11.719271
C	11.326227	3.998363	-11.843012
H	12.438679	4.475250	-13.625751
H	9.940705	3.527478	-10.269154
H	12.197320	3.980493	-11.198106

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	1.637238
S1	N4	1.570025
S1	O3	1.451518
S1	C6	1.758960
S2	C5	1.762385
S2	N4	1.686046
C5	N7	1.314108
C5	N10	1.344171
C6	C8	1.391317
C6	C17	1.394569
C8	C12	1.389236
C8	H9	1.082746
N10	H11	1.011740
N10	C23	1.405997
C12	C14	1.397120
C12	H13	1.085114
C14	C15	1.401172
C14	C19	1.497994
C15	H16	1.085284
C15	C17	1.384964
C17	H18	1.084124
C19	H22	1.094963
C19	H21	1.091878
C19	H20	1.090430
C23	C24	1.400792
C23	C25	1.397610
C24	C26	1.386264
C24	H27	1.085645
C25	H29	1.079436
C25	C28	1.391789
C26	C30	1.393122
C26	H31	1.084510
C28	C30	1.390445
C28	H32	1.084764
C30	H33	1.083986

Solvation input


CPCM Dielectric	-0.02863700909396Eh
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	-1576.99294104028718	Eh
Nuclear Repulsion	1755.70716624074043	Eh
Electronic Energy	-3332.67147027193369	Eh
One Electron Energy	-5649.35571480364706	Eh
Two Electron Energy	2316.68424453171338	Eh
Potential Energy	-3148.97574080282720	Eh
Kinetic Energy	1571.98279976254025	Eh
Virial Ratio	2.00318714764468

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.593445079	0.568909845	1.162354924
y	11.125861075	-8.799441004	2.326420071
z	14.890219713	-14.377638865	0.512580847
μ [Debye]			6.737461469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1576.99294104	Eh
Final Single Point Energy	-1576.99294104	Eh
CPCM Dielectric	-0.02863701	Eh
Nuclear Repulsion	1755.70716624	Eh
Zero point vibrational energy	0.24834369	Eh


Total enthalpy	-1576.72594565	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02599182	Eh
Rotational entropy	0.01649026	Eh
Translational entropy	0.02044313	Eh
Final entropy	0.0629252	Eh
Final Gibbs free energy	-1576.78887085	Eh

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