44_FREQ_TPSSh_D4_DEF2-TZVP_DMSO

Title:	44_FREQ_TPSSh_D4_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486287
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H15N3O4S2
Calculation type:	Single point Minimum
Method:	DFT ( TPSSh )

JOB |

Atomic coordinates [Å]

36
44_FREQ_TPSSh_D4_DEF2-TZVP_DMSO
S	0.106810	13.197465	6.538637
S	0.936634	15.377548	7.783551
N	1.043428	13.780494	7.660151
O	-0.810874	12.163996	6.951225
C	-0.336306	15.591363	6.461171
N	-0.688560	14.465154	5.889869
O	0.384707	15.785257	9.057269
C	-1.801966	16.954529	5.085604
H	-2.714885	17.354820	5.532948
H	-2.006879	15.988429	4.631004
N	-0.817635	16.774873	6.165123
O	2.157972	16.035027	7.366325
C	-1.231496	17.934752	4.068682
H	-0.348637	17.498476	3.584686
H	-1.984143	18.162512	3.314287
O	-0.882390	19.169824	4.691349
C	0.115294	18.968678	5.690094
H	0.338532	19.946627	6.115667
H	1.022035	18.550905	5.234840
C	-0.389687	18.036383	6.784434
H	0.390588	17.853807	7.518610
H	-1.258582	18.470824	7.284081
C	1.121318	12.563995	5.256958
C	2.324849	13.199958	4.956848
H	2.655178	14.054218	5.534602
C	3.093948	12.713056	3.912753
H	4.032818	13.199812	3.673464
C	2.681524	11.601336	3.166355
C	1.469521	10.987159	3.492018
H	1.136338	10.126515	2.923149
C	0.681863	11.459326	4.534279
H	-0.254906	10.979343	4.784924
C	3.540528	11.070798	2.053812
H	3.936505	11.885755	1.443892
H	2.979881	10.388393	1.413959
H	4.396650	10.525309	2.463543

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	O4	1.442370
S1	N6	1.631119
S1	C23	1.753058
S1	N3	1.573204
S2	N3	1.605370
S2	O12	1.448455
S2	O7	1.446792
S2	C5	1.847913
C5	N11	1.311495
C5	N6	1.311036
C8	H9	1.092598
C8	N11	1.471919
C8	H10	1.087198
C8	C13	1.523287
N11	C20	1.469045
C13	O16	1.426531
C13	H15	1.089708
C13	H14	1.097283
O16	C17	1.425947
C17	C20	1.523732
C17	H18	1.089648
C17	H19	1.097256
C20	H21	1.086820
C20	H22	1.092412
C23	C24	1.393916
C23	C31	1.391287
C24	H25	1.082902
C24	C26	1.385179
C26	H27	1.084282
C26	C28	1.401116
C28	C29	1.397219
C28	C33	1.502368
C29	H30	1.084127
C29	C31	1.389120
C31	H32	1.082009
C33	H34	1.092225
C33	H35	1.090602
C33	H36	1.094707

Solvation input


CPCM Dielectric	-0.03255830971052Eh
Parameters:
Epsilon	47.3810
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.1600
N	1.8600
O	1.8240
C	2.0400
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1728.24984050440708	Eh
Nuclear Repulsion	2157.93660705375441	Eh
Electronic Energy	-3886.15389289395671	Eh
One Electron Energy	-6660.17103448888793	Eh
Two Electron Energy	2774.01714159493122	Eh
Potential Energy	-3450.89032224905168	Eh
Kinetic Energy	1722.64048174464483	Eh
Virial Ratio	2.00325625620622

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	3.482049152	-3.563162896	-0.081113744
y	4.441001441	-3.676028153	0.764973288
z	-20.466618282	16.644831968	-3.821786314
μ [Debye]			9.909040399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1728.2498405	Eh
Dispersion correction	-0.06856322	Eh
Final Single Point Energy	-1728.31840373	Eh
CPCM Dielectric	-0.03255831	Eh
Nuclear Repulsion	2157.93660705	Eh
Zero point vibrational energy	0.27489569	Eh


Total enthalpy	-1728.02307467	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0298928	Eh
Rotational entropy	0.01644007	Eh
Translational entropy	0.02055954	Eh
Final entropy	0.0668924	Eh
Final Gibbs free energy	-1728.08996707	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License