30_FREQ_PBE_DEF2-TZVP_DMSO

Title:	30_FREQ_PBE_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486241
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C14H13N3OS2
Calculation type:	Single point Minimum
Method:	DFT ( PBE )

JOB |

Atomic coordinates [Å]

33
30_FREQ_PBE_DEF2-TZVP_DMSO
S	4.536611	3.316857	-13.275263
S	5.653181	3.840543	-15.647658
O	4.293734	1.939971	-12.833925
N	4.210173	3.762865	-14.759967
C	6.714004	3.896232	-14.226622
C	3.588920	4.379057	-12.218935
N	6.127260	3.710648	-13.057961
C	2.986251	3.849821	-11.073736
H	3.084034	2.788583	-10.846046
N	8.037300	4.099305	-14.416116
H	8.313250	4.306470	-15.374945
C	2.263081	4.698248	-10.236033
H	1.793220	4.289528	-9.338792
C	2.128362	6.065905	-10.524772
C	2.748658	6.569376	-11.682291
H	2.659252	7.631433	-11.920904
C	3.476491	5.739073	-12.530377
H	3.951359	6.137776	-13.427475
C	1.320548	6.966808	-9.633396
H	1.286332	6.586004	-8.603975
H	1.725762	7.987850	-9.624432
H	0.281438	7.031890	-9.995583
C	9.111688	4.035008	-13.505574
C	10.394854	4.267903	-14.035068
C	8.967051	3.757278	-12.136428
C	11.514690	4.222991	-13.208709
H	10.506006	4.482381	-15.100814
C	10.101973	3.713380	-11.322203
H	7.980285	3.578929	-11.716547
C	11.376750	3.944828	-11.844255
H	12.501886	4.405885	-13.636887
H	9.978349	3.495601	-10.259570
H	12.254049	3.909857	-11.196662

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	1.653014
S1	N4	1.584245
S1	O3	1.466146
S1	C6	1.772630
S2	C5	1.774201
S2	N4	1.695966
C5	N7	1.320787
C5	N10	1.352131
C6	C8	1.398135
C6	C17	1.399743
C8	C12	1.394471
C8	H9	1.089785
N10	H11	1.019028
N10	C23	1.409798
C12	C14	1.404281
C12	H13	1.092183
C14	C15	1.406450
C14	C19	1.502911
C15	H16	1.092197
C15	C17	1.392262
C17	H18	1.090527
C19	H22	1.102345
C19	H21	1.098547
C19	H20	1.098130
C23	C24	1.407522
C23	C25	1.404498
C24	C26	1.392451
C24	H27	1.092781
C25	H29	1.087113
C25	C28	1.397475
C26	C30	1.399334
C26	H31	1.091486
C28	C30	1.396840
C28	H32	1.091741
C30	H33	1.090987

Solvation input


CPCM Dielectric	-0.02779748689170Eh
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	-1576.18189506056046	Eh
Nuclear Repulsion	1744.25286589783241	Eh
Electronic Energy	-3320.40696347150106	Eh
One Electron Energy	-5626.93723706295896	Eh
Two Electron Energy	2306.53027359145790	Eh
Potential Energy	-3147.41514652398655	Eh
Kinetic Energy	1571.23325146342586	Eh
Virial Ratio	2.00314952830366

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.431467135	0.661927946	1.093395080
y	10.904306945	-8.653011522	2.251295423
z	15.000676466	-14.516484684	0.484191782
μ [Debye]			6.479484121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1576.18189506	Eh
Final Single Point Energy	-1576.18189506	Eh
CPCM Dielectric	-0.02779749	Eh
Nuclear Repulsion	1744.2528659	Eh
Zero point vibrational energy	0.24147297	Eh


Total enthalpy	-1575.92108215	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02762871	Eh
Rotational entropy	0.01650822	Eh
Translational entropy	0.02044313	Eh
Final entropy	0.06458005	Eh
Final Gibbs free energy	-1575.9856622	Eh

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