30_FREQ_O3LYP_DEF2-TZVP_DMSO

Title:	30_FREQ_O3LYP_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486277
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C14H13N3OS2
Calculation type:	Single point Minimum
Method:	DFT ( O3LYP )

JOB |

Atomic coordinates [Å]

33
30_FREQ_O3LYP_DEF2-TZVP_DMSO
S	4.540930	3.313153	-13.284287
S	5.646939	3.880253	-15.620357
O	4.278183	1.959000	-12.858164
N	4.231840	3.740457	-14.749310
C	6.694392	3.897851	-14.218210
C	3.615270	4.365746	-12.233757
N	6.105729	3.684405	-13.071292
C	3.031143	3.850439	-11.087471
H	3.128506	2.798248	-10.855757
N	8.003959	4.106906	-14.394727
H	8.282598	4.321613	-15.341835
C	2.326485	4.696307	-10.251469
H	1.871198	4.295043	-9.352926
C	2.191106	6.050456	-10.542058
C	2.790953	6.541884	-11.700500
H	2.700120	7.594867	-11.942847
C	3.499267	5.712742	-12.545959
H	3.956996	6.104966	-13.445318
C	1.403633	6.949991	-9.652259
H	1.370175	6.571013	-8.630842
H	1.816313	7.959333	-9.642006
H	0.371370	7.027006	-10.006953
C	9.064211	4.046022	-13.486975
C	10.337472	4.283350	-14.004582
C	8.917685	3.767684	-12.131362
C	11.444668	4.242595	-13.181363
H	10.452896	4.498830	-15.061568
C	10.039337	3.728280	-11.319174
H	7.938503	3.584617	-11.717535
C	11.304020	3.964111	-11.830132
H	12.425660	4.429437	-13.602511
H	9.912747	3.509674	-10.264977
H	12.172497	3.932005	-11.183436

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	1.622280
S1	N4	1.557054
S1	O3	1.443727
S1	C6	1.751688
S2	C5	1.750281
S2	N4	1.667564
C5	N7	1.306715
C5	N10	1.337845
C6	C8	1.385899
C6	C17	1.387561
C8	C12	1.382366
C8	H9	1.081793
N10	H11	1.010323
N10	C23	1.397088
C12	C14	1.391578
C12	H13	1.084287
C14	C15	1.394025
C14	C19	1.490308
C15	H16	1.084323
C15	C17	1.379850
C17	H18	1.082683
C19	H22	1.094215
C19	H21	1.090496
C19	H20	1.089971
C23	C24	1.394789
C23	C25	1.391628
C24	C26	1.380302
C24	H27	1.084884
C25	H29	1.078686
C25	C28	1.385390
C26	C30	1.386781
C26	H31	1.083799
C28	C30	1.384239
C28	H32	1.084041
C30	H33	1.083282

Solvation input


CPCM Dielectric	-0.02831075579931Eh
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	-1575.44739976213032	Eh
Nuclear Repulsion	1763.80042679160306	Eh
Electronic Energy	-3339.21951758172054	Eh
One Electron Energy	-5666.44090991507801	Eh
Two Electron Energy	2327.22139233335747	Eh
Potential Energy	-3146.99965326008123	Eh
Kinetic Energy	1571.55225349795091	Eh
Virial Ratio	2.00247853436340

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.554176560	0.628618946	1.182795505
y	10.866971474	-8.578516478	2.288454996
z	14.979463714	-14.508215840	0.471247874
μ [Debye]			6.656457009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1575.44739976	Eh
Final Single Point Energy	-1575.44739976	Eh
CPCM Dielectric	-0.02831076	Eh
Nuclear Repulsion	1763.80042679	Eh
Zero point vibrational energy	0.24867343	Eh


Total enthalpy	-1575.17990307	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02684915	Eh
Rotational entropy	0.01647884	Eh
Translational entropy	0.02044313	Eh
Final entropy	0.06377112	Eh
Final Gibbs free energy	-1575.24367419	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License