31_FREQ_O3LYP_DEF2-TZVP_DMSO

Title:	31_FREQ_O3LYP_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486285
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H17N3OS2
Calculation type:	Single point Minimum
Method:	DFT ( O3LYP )

JOB |

Atomic coordinates [Å]

35
31_FREQ_O3LYP_DEF2-TZVP_DMSO
S	4.559085	3.350057	-13.428103
S	5.588955	4.057911	-15.760798
O	4.309779	1.973801	-13.062488
N	4.196067	3.845894	-14.858043
C	6.682469	4.015131	-14.384709
C	3.654895	4.338118	-12.293894
N	6.118818	3.724207	-13.236829
C	3.104500	3.758703	-11.162593
H	3.210940	2.695624	-10.992786
N	7.974063	4.246734	-14.564328
H	8.254910	4.506567	-15.497567
C	2.421076	4.553841	-10.260229
H	1.992008	4.100920	-9.373385
C	2.274661	5.920933	-10.469640
C	2.839554	6.478346	-11.616333
H	2.738636	7.542769	-11.797544
C	3.525185	5.700334	-12.526142
H	3.955355	6.143595	-13.415471
C	1.516320	6.769962	-9.507359
H	1.396418	6.273014	-8.545064
H	2.013212	7.728436	-9.349111
H	0.517099	6.988646	-9.895253
C	9.061883	4.131189	-13.576328
C	9.134691	2.710503	-13.035571
H	9.287299	1.998362	-13.848225
H	9.975414	2.629189	-12.345302
H	8.225658	2.441589	-12.499924
C	8.861295	5.135719	-12.450487
H	7.947466	4.931981	-11.894726
H	9.703451	5.077415	-11.759467
H	8.812017	6.151171	-12.847045
C	10.337867	4.458368	-14.333659
H	10.300044	5.470007	-14.743411
H	11.190478	4.395798	-13.658440
H	10.497656	3.753820	-15.152642

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	O3	1.445652
S1	C6	1.755065
S1	N4	1.556395
S1	N7	1.615345
S2	C5	1.758188
S2	N4	1.673336
C5	N10	1.324431
C5	N7	1.311475
C6	C17	1.387947
C6	C8	1.385099
C8	C12	1.383320
C8	H9	1.081804
N10	H11	1.008624
N10	C23	1.474058
C12	H13	1.084310
C12	C14	1.390766
C14	C15	1.394532
C14	C19	1.490609
C15	C17	1.379545
C15	H16	1.084444
C17	H18	1.082789
C19	H22	1.093950
C19	H21	1.091154
C19	H20	1.089654
C23	C24	1.521863
C23	C32	1.519451
C23	C28	1.522115
C24	H26	1.090825
C24	H27	1.088840
C24	H25	1.091256
C28	H31	1.091251
C28	H30	1.090933
C28	H29	1.088790
C32	H34	1.089395
C32	H33	1.092127
C32	H35	1.092087

Solvation input


CPCM Dielectric	-0.02741385250228Eh
Parameters:
Epsilon	47.3810
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.1600
O	1.8240
N	1.8600
C	2.0400
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1501.76075285919296	Eh
Nuclear Repulsion	1655.80903263692471	Eh
Electronic Energy	-3157.54237342939086	Eh
One Electron Energy	-5352.29028280292005	Eh
Two Electron Energy	2194.74790937352918	Eh
Potential Energy	-2999.87497099645634	Eh
Kinetic Energy	1498.11421813726338	Eh
Virial Ratio	2.00243408324798

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	17.519679715	-15.558515244	1.961164471
y	9.361730425	-7.064397077	2.297333348
z	13.543468322	-12.763576766	0.779891556
μ [Debye]			7.929488074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1501.76075286	Eh
Final Single Point Energy	-1501.76075286	Eh
CPCM Dielectric	-0.02741385	Eh
Nuclear Repulsion	1655.80903264	Eh
Zero point vibrational energy	0.2788598	Eh


Total enthalpy	-1501.46191071	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02868398	Eh
Rotational entropy	0.01612834	Eh
Translational entropy	0.0203466	Eh
Final entropy	0.06515892	Eh
Final Gibbs free energy	-1501.52706962	Eh

Report data

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