21_FREQ_OPBE_DEF2-TZVP_DMSO

Title:	21_FREQ_OPBE_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486312
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C14H12N2O2S
Calculation type:	Single point Minimum
Method:	DFT ( OPBE )

JOB |

Atomic coordinates [Å]

31
21_FREQ_OPBE_DEF2-TZVP_DMSO
S	0.758835	2.461443	-4.029812
C	1.446964	1.761777	-1.895719
N	-0.469133	2.036528	-3.082580
O	0.116321	1.799111	-1.818106
C	0.718013	1.428569	-5.457157
N	1.992154	2.002998	-3.066133
O	0.883830	3.830721	-4.498735
C	0.502826	0.055815	-5.299225
H	0.352466	-0.368809	-4.308944
C	0.480407	-0.759690	-6.421740
H	0.313690	-1.829359	-6.294974
C	0.664133	-0.233128	-7.710824
C	0.877254	1.145502	-7.837695
H	1.023790	1.578743	-8.826855
C	0.906584	1.980348	-6.724877
H	1.072921	3.048300	-6.839486
C	0.617912	-1.126612	-8.912795
H	0.931704	-0.600976	-9.819739
H	1.260180	-2.005277	-8.774860
H	-0.402568	-1.501753	-9.072694
C	2.181081	1.460714	-0.668773
C	1.507189	1.079465	0.503355
H	0.422363	1.001766	0.513069
C	2.229205	0.792530	1.656011
H	1.699813	0.496204	2.560886
C	3.622039	0.879697	1.655176
H	4.183221	0.653098	2.561457
C	4.294846	1.257070	0.492450
H	5.381960	1.328146	0.487080
C	3.582392	1.547889	-0.665075
H	4.106292	1.847934	-1.569832

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	O7	1.452734
S1	N3	1.608013
S1	C5	1.762331
S1	N6	1.630928
C2	C21	1.461151
C2	N6	1.313502
C2	O4	1.333427
N3	O4	1.413513
C5	C15	1.395397
C5	C8	1.398464
C8	C10	1.387657
C8	H9	1.087920
C10	H11	1.089980
C10	C12	1.404550
C12	C17	1.498394
C12	C13	1.400763
C13	C15	1.391471
C13	H14	1.089774
C15	H16	1.086888
C17	H18	1.094215
C17	H20	1.098944
C17	H19	1.097081
C21	C30	1.404025
C21	C22	1.404765
C22	C24	1.390056
C22	H23	1.087648
C24	C26	1.395559
C24	H25	1.089433
C26	H27	1.089779
C26	C28	1.395354
C28	H29	1.089448
C28	C30	1.389975
C30	H31	1.087696

Solvation input


CPCM Dielectric	-0.02057615409514Eh
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	-1198.70400677125872	Eh
Nuclear Repulsion	1482.72578745347300	Eh
Electronic Energy	-2681.40921807063660	Eh
One Electron Energy	-4583.68965019836014	Eh
Two Electron Energy	1902.28043212772354	Eh
Potential Energy	-2393.60021753614183	Eh
Kinetic Energy	1194.89621076488288	Eh
Virial Ratio	2.00318671694836

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	3.942613878	-2.873582489	1.069031389
y	-11.632174232	9.337391979	-2.294782254
z	-7.684511490	7.426647806	-0.257863683
μ [Debye]			6.468038102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1198.70400677	Eh
Final Single Point Energy	-1198.70400677	Eh
CPCM Dielectric	-0.02057615	Eh
Nuclear Repulsion	1482.72578745	Eh
Zero point vibrational energy	0.22952772	Eh


Total enthalpy	-1198.45685607	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02478833	Eh
Rotational entropy	0.01613871	Eh
Translational entropy	0.02029008	Eh
Final entropy	0.06121712	Eh
Final Gibbs free energy	-1198.51807319	Eh

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