21_FREQ_O3LYP_DEF2-TZVP_DMSO

Title:	21_FREQ_O3LYP_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486260
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C14H12N2O2S
Calculation type:	Single point Minimum
Method:	DFT ( O3LYP )

JOB |

Atomic coordinates [Å]

31
21_FREQ_O3LYP_DEF2-TZVP_DMSO
S	0.722703	2.442292	-4.022671
C	1.435152	1.753187	-1.898943
N	-0.478191	1.996757	-3.076133
O	0.115411	1.761458	-1.815674
C	0.698989	1.419703	-5.438986
N	1.958015	2.017493	-3.061213
O	0.821081	3.802898	-4.488639
C	0.482377	0.056481	-5.285963
H	0.314745	-0.363267	-4.302044
C	0.480147	-0.752130	-6.402553
H	0.313569	-1.817138	-6.286178
C	0.685557	-0.223984	-7.677084
C	0.901378	1.145261	-7.800132
H	1.066848	1.573409	-8.782227
C	0.909743	1.972148	-6.692843
H	1.077156	3.035698	-6.796127
C	0.651943	-1.106841	-8.876457
H	1.107245	-0.624579	-9.740775
H	1.165270	-2.050708	-8.686643
H	-0.381486	-1.352695	-9.138078
C	2.177868	1.456024	-0.688530
C	1.514381	1.096359	0.483880
H	0.433901	1.035587	0.499985
C	2.240634	0.813517	1.624183
H	1.722872	0.533593	2.533712
C	3.625509	0.885090	1.605044
H	4.191196	0.661790	2.502118
C	4.287249	1.241938	0.439739
H	5.368984	1.299408	0.423797
C	3.569524	1.528195	-0.704872
H	4.078910	1.811821	-1.616840

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	1.441545
S1	N3	1.592665
S1	C5	1.747054
S1	N6	1.621990
C2	N6	1.301582
C2	C21	1.450873
C2	O4	1.322391
N3	O4	1.412971
C5	C15	1.386279
C5	C8	1.388780
C8	C10	1.378633
C8	H9	1.082768
C10	H11	1.084220
C10	C12	1.394834
C12	C17	1.489652
C12	C13	1.391600
C13	H14	1.084067
C13	C15	1.381992
C15	H16	1.081588
C17	H20	1.094013
C17	H19	1.091063
C17	H18	1.089460
C21	C30	1.393622
C21	C22	1.394317
C22	C24	1.381207
C22	H23	1.082308
C24	C26	1.386855
C24	H25	1.083364
C26	C28	1.386786
C26	H27	1.083793
C28	C30	1.381017
C28	H29	1.083378
C30	H31	1.082406

Solvation input


CPCM Dielectric	-0.02180878182362Eh
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	-1197.24228359138010	Eh
Nuclear Repulsion	1492.87464956372878	Eh
Electronic Energy	-2690.09512211924402	Eh
One Electron Energy	-4603.34512588108464	Eh
Two Electron Energy	1913.25000376184062	Eh
Potential Energy	-2390.84552577022987	Eh
Kinetic Energy	1193.60324217885000	Eh
Virial Ratio	2.00304878646768

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.144527379	-2.936191121	1.208336258
y	-11.471697290	9.119001530	-2.352695760
z	-7.699541633	7.456343173	-0.243198460
μ [Debye]			6.751045797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1197.24228359	Eh
Final Single Point Energy	-1197.24228359	Eh
CPCM Dielectric	-0.02180878	Eh
Nuclear Repulsion	1492.87464956	Eh
Zero point vibrational energy	0.23374783	Eh


Total enthalpy	-1196.99134817	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02376039	Eh
Rotational entropy	0.0161206	Eh
Translational entropy	0.02029008	Eh
Final entropy	0.06017107	Eh
Final Gibbs free energy	-1197.05151924	Eh

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