24_FREQ_O3LYP_DEF2-TZVP_DMSO

Title:	24_FREQ_O3LYP_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486317
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C15H14N2O2S2
Calculation type:	Single point Minimum
Method:	DFT ( O3LYP )

JOB |

Atomic coordinates [Å]

35
24_FREQ_O3LYP_DEF2-TZVP_DMSO
S	2.573190	3.373690	-13.764673
S	3.144799	1.191944	-12.391835
C	2.898124	2.630948	-11.474472
N	3.125884	1.916715	-13.882496
O	1.247124	3.666760	-14.252452
C	3.678534	4.427577	-14.620055
N	2.699049	3.714656	-12.181566
C	5.046548	4.229297	-14.490696
H	5.425768	3.417256	-13.883104
C	5.914296	5.075373	-15.148907
H	6.983068	4.922083	-15.048766
C	5.441788	6.122303	-15.939940
C	4.066325	6.299852	-16.048753
H	3.679312	7.110251	-16.656124
C	3.181002	5.461302	-15.396826
H	2.112692	5.604098	-15.489465
C	6.391742	7.012634	-16.664907
H	5.904675	7.927373	-17.001162
H	7.243249	7.277178	-16.035923
H	6.792633	6.504889	-17.547048
C	2.891223	2.620158	-10.027451
C	3.345031	1.517280	-9.306879
H	3.738193	0.649555	-9.825676
C	3.330192	1.504488	-7.927997
H	3.694937	0.634032	-7.401518
C	2.855863	2.616991	-7.234306
O	2.800525	2.707620	-5.901193
C	2.402823	3.730483	-7.945587
H	2.035212	4.587835	-7.394717
C	2.420371	3.730201	-9.318012
H	2.058523	4.593275	-9.861912
C	3.238029	1.609082	-5.123704
H	4.294924	1.396002	-5.301801
H	3.097029	1.902935	-4.086204
H	2.644443	0.715996	-5.333901

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	1.624292
S1	O5	1.443007
S1	N4	1.562731
S1	C6	1.750469
S2	N4	1.657625
S2	C3	1.724278
C3	C21	1.447078
C3	N7	1.309212
C6	C8	1.388348
C6	C15	1.385460
C8	H9	1.082768
C8	C10	1.379157
C10	H11	1.084343
C10	C12	1.394654
C12	C13	1.391137
C12	C17	1.490194
C13	H14	1.084170
C13	C15	1.382741
C15	H16	1.081785
C17	H20	1.093934
C17	H18	1.089518
C17	H19	1.091178
C21	C30	1.399000
C21	C22	1.393379
C22	C24	1.379021
C22	H23	1.084746
C24	H25	1.080700
C24	C26	1.394223
C26	O27	1.337335
C26	C28	1.396793
O27	C32	1.415162
C28	C30	1.372537
C28	H29	1.083350
C30	H31	1.082431
C32	H33	1.092771
C32	H34	1.087491
C32	H35	1.092762

Solvation input


CPCM Dielectric	-0.02468811129548Eh
Parameters:
Epsilon	47.3810
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.1600
C	2.0400
N	1.8600
O	1.8240
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1634.52906588009432	Eh
Nuclear Repulsion	1876.57833510603405	Eh
Electronic Energy	-3511.08271338543000	Eh
One Electron Energy	-5972.85679397159493	Eh
Two Electron Energy	2461.77408058616493	Eh
Potential Energy	-3264.94421772079886	Eh
Kinetic Energy	1630.41515184070454	Eh
Virial Ratio	2.00252323099104

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	11.625419853	-9.316734366	2.308685486
y	8.849461739	-8.576733051	0.272728688
z	6.359137363	-4.421464728	1.937672636
μ [Debye]			7.692450389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1634.52906588	Eh
Final Single Point Energy	-1634.52906588	Eh
CPCM Dielectric	-0.02468811	Eh
Nuclear Repulsion	1876.57833511	Eh
Zero point vibrational energy	0.26358765	Eh


Total enthalpy	-1634.24520983	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02947561	Eh
Rotational entropy	0.01665171	Eh
Translational entropy	0.02051152	Eh
Final entropy	0.06663884	Eh
Final Gibbs free energy	-1634.31184866	Eh

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