30_FREQ_B3LYP_DEF2-TZVP_DMSO

Title:	30_FREQ_B3LYP_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486247
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C14H13N3OS2
Calculation type:	Single point Minimum
Method:	DFT ( B3LYP )

JOB |

Atomic coordinates [Å]

33
30_FREQ_B3LYP_DEF2-TZVP_DMSO
S	4.519798	3.287725	-13.301039
S	5.643725	3.865956	-15.661493
O	4.253901	1.927484	-12.868126
N	4.208989	3.712068	-14.775673
C	6.697520	3.878551	-14.235914
C	3.595752	4.355241	-12.233865
N	6.106822	3.653620	-13.088983
C	2.999069	3.837520	-11.088450
H	3.081927	2.784379	-10.860583
N	8.011599	4.095997	-14.411314
H	8.292022	4.308770	-15.358858
C	2.296724	4.690391	-10.245871
H	1.833137	4.287859	-9.353259
C	2.178848	6.052944	-10.529546
C	2.791699	6.547641	-11.687624
H	2.714566	7.602189	-11.924367
C	3.495966	5.711977	-12.539374
H	3.960202	6.106435	-13.433223
C	1.394844	6.967096	-9.629220
H	1.259579	6.529716	-8.640046
H	1.890056	7.933598	-9.521874
H	0.402364	7.156607	-10.048957
C	9.081518	4.044968	-13.491522
C	10.359797	4.277843	-14.014038
C	8.931668	3.782424	-12.127571
C	11.471165	4.247745	-13.185373
H	10.476019	4.480587	-15.072553
C	10.057763	3.753551	-11.309356
H	7.953890	3.603941	-11.711465
C	11.327920	3.984580	-11.824875
H	12.452083	4.429746	-13.606607
H	9.930666	3.548340	-10.253423
H	12.195198	3.960797	-11.177478

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	1.642404
S1	N4	1.565636
S1	O3	1.452023
S1	C6	1.769834
S2	C5	1.772828
S2	N4	1.693170
C5	N7	1.309568
C5	N10	1.343448
C6	C8	1.391417
C6	C17	1.394283
C8	C12	1.389466
C8	H9	1.080692
N10	H11	1.010816
N10	C23	1.411860
C12	C14	1.396752
C12	H13	1.083375
C14	C15	1.400520
C14	C19	1.503637
C15	H16	1.083544
C15	C17	1.385570
C17	H18	1.081702
C19	H22	1.094125
C19	H21	1.091276
C19	H20	1.089983
C23	C24	1.400447
C23	C25	1.397049
C24	C26	1.386626
C24	H27	1.084005
C25	H29	1.077520
C25	C28	1.392264
C26	C30	1.393101
C26	H31	1.082942
C28	C30	1.390120
C28	H32	1.083171
C30	H33	1.082525

Solvation input


CPCM Dielectric	-0.02910806055490Eh
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	-1576.90206544197531	Eh
Nuclear Repulsion	1751.72511115163934	Eh
Electronic Energy	-3328.59807256975773	Eh
One Electron Energy	-5641.43369312177674	Eh
Two Electron Energy	2312.83562055201901	Eh
Potential Energy	-3149.00541139856705	Eh
Kinetic Energy	1572.10334595659197	Eh
Virial Ratio	2.00305241986650

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.637157401	0.680785437	1.317942838
y	11.056527960	-8.690951420	2.365576540
z	15.152045442	-14.643740038	0.508305403
μ [Debye]			7.003241665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1576.90206544	Eh
Final Single Point Energy	-1576.90206544	Eh
CPCM Dielectric	-0.02910806	Eh
Nuclear Repulsion	1751.72511115	Eh
Zero point vibrational energy	0.24845697	Eh


Total enthalpy	-1576.6347827	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02695026	Eh
Rotational entropy	0.0164994	Eh
Translational entropy	0.02044313	Eh
Final entropy	0.06389279	Eh
Final Gibbs free energy	-1576.69867549	Eh

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