21_FREQ_TPSS_DEF2-TZVP_DMSO

Title:	21_FREQ_TPSS_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486330
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C14H12N2O2S
Calculation type:	Single point Minimum
Method:	DFT ( TPSS )

JOB |

Atomic coordinates [Å]

31
21_FREQ_TPSS_DEF2-TZVP_DMSO
S	0.716844	2.437385	-4.025723
C	1.437484	1.748827	-1.871654
N	-0.514308	1.968170	-3.085793
O	0.098589	1.760839	-1.776513
C	0.691719	1.407727	-5.461728
N	1.970990	2.002632	-3.045307
O	0.836519	3.817809	-4.490778
C	0.457116	0.035783	-5.312984
H	0.280715	-0.385866	-4.328595
C	0.451868	-0.771972	-6.444281
H	0.272754	-1.838529	-6.335215
C	0.671887	-0.232455	-7.723637
C	0.905931	1.145836	-7.840024
H	1.082392	1.578389	-8.821398
C	0.917668	1.973293	-6.719473
H	1.097658	3.038447	-6.813442
C	0.634646	-1.116023	-8.943727
H	1.121189	-0.634358	-9.795970
H	1.122672	-2.076114	-8.748578
H	-0.404592	-1.329808	-9.224756
C	2.187115	1.460874	-0.650619
C	1.520186	1.098234	0.533026
H	0.437426	1.029226	0.547783
C	2.254686	0.823618	1.683123
H	1.738031	0.542951	2.596235
C	3.650263	0.905650	1.663227
H	4.218916	0.689643	2.563356
C	4.315044	1.265136	0.486924
H	5.399020	1.330401	0.471064
C	3.590239	1.544057	-0.667923
H	4.098016	1.828964	-1.583767

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	1.461564
S1	N3	1.618446
S1	C5	1.767183
S1	N6	1.650184
C2	N6	1.313966
C2	C21	1.461434
C2	O4	1.342325
N3	O4	1.460426
C5	C15	1.397441
C5	C8	1.399783
C8	C10	1.390082
C8	H9	1.085323
C10	H11	1.086978
C10	C12	1.405788
C12	C17	1.506884
C12	C13	1.402857
C13	H14	1.086893
C13	C15	1.393003
C15	H16	1.084334
C17	H20	1.097587
C17	H19	1.094544
C17	H18	1.093180
C21	C30	1.405694
C21	C22	1.406171
C22	C24	1.391987
C22	H23	1.085057
C24	C26	1.398127
C24	H25	1.086039
C26	C28	1.398160
C26	H27	1.086397
C28	C30	1.391694
C28	H29	1.086055
C30	H31	1.085256

Solvation input


CPCM Dielectric	-0.02124377317623Eh
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	-1199.24532987330690	Eh
Nuclear Repulsion	1477.11261946220543	Eh
Electronic Energy	-2676.33670556233619	Eh
One Electron Energy	-4571.72762900963244	Eh
Two Electron Energy	1895.39092344729625	Eh
Potential Energy	-2394.07927951899546	Eh
Kinetic Energy	1194.83394964568879	Eh
Virial Ratio	2.00369204459660

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.158500139	-2.945526938	1.212973202
y	-11.423879973	9.094122440	-2.329757533
z	-7.819996995	7.513840053	-0.306156943
μ [Debye]			6.721508939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1199.24532987	Eh
Final Single Point Energy	-1199.24532987	Eh
CPCM Dielectric	-0.02124377	Eh
Nuclear Repulsion	1477.11261946	Eh
Zero point vibrational energy	0.22947852	Eh


Total enthalpy	-1198.99824678	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02451386	Eh
Rotational entropy	0.01614705	Eh
Translational entropy	0.02029008	Eh
Final entropy	0.060951	Eh
Final Gibbs free energy	-1199.05919778	Eh

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