31_FREQ_M06_DEF2-TZVP_DMSO

Title:	31_FREQ_M06_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486302
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H17N3OS2
Calculation type:	Single point Minimum
Method:	DFT ( M06 )

JOB |

Atomic coordinates [Å]

35
31_FREQ_M06_DEF2-TZVP_DMSO
S	4.536891	3.201338	-13.412483
S	5.517833	3.999753	-15.758397
O	4.272434	1.841533	-13.017071
N	4.147469	3.650688	-14.849995
C	6.635412	3.929986	-14.391322
C	3.679836	4.233043	-12.272267
N	6.102367	3.581732	-13.246532
C	2.963221	3.684936	-11.224231
H	2.918815	2.610214	-11.101336
N	7.917172	4.210877	-14.582604
H	8.183458	4.496256	-15.514374
C	2.306899	4.527836	-10.342437
H	1.739655	4.104963	-9.520098
C	2.363520	5.907214	-10.491834
C	3.096773	6.434818	-11.555852
H	3.147798	7.511446	-11.682290
C	3.749873	5.610116	-12.445290
H	4.313889	6.026886	-13.273653
C	1.658427	6.819583	-9.544949
H	1.146853	6.264314	-8.758809
H	2.361526	7.512186	-9.076100
H	0.919091	7.428239	-10.071398
C	9.001296	4.183418	-13.571063
C	9.154918	2.783769	-12.999740
H	9.350553	2.064330	-13.798178
H	10.000895	2.769336	-12.308828
H	8.263740	2.471149	-12.455559
C	8.720695	5.197721	-12.474241
H	7.815189	4.949819	-11.919739
H	9.558380	5.211261	-11.773183
H	8.610461	6.198539	-12.898101
C	10.264972	4.572318	-14.316432
H	10.170895	5.572378	-14.747805
H	11.110421	4.574643	-13.627107
H	10.477600	3.862018	-15.119596

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	1.440610
S1	C6	1.760412
S1	N4	1.555637
S1	N7	1.619554
S2	C5	1.767129
S2	N4	1.680755
C5	N10	1.326046
C5	N7	1.309947
C6	C17	1.389666
C6	C8	1.382873
C8	C12	1.385207
C8	H9	1.082637
N10	H11	1.010220
N10	C23	1.483002
C12	H13	1.084817
C12	C14	1.388600
C14	C15	1.395765
C14	C19	1.492034
C15	C17	1.377597
C15	H16	1.085227
C17	H18	1.085355
C19	H22	1.092808
C19	H21	1.092642
C19	H20	1.089976
C23	C24	1.519548
C23	C32	1.517793
C23	C28	1.520055
C24	H26	1.092357
C24	H27	1.089983
C24	H25	1.092414
C28	H31	1.092449
C28	H30	1.092420
C28	H29	1.090353
C32	H34	1.090852
C32	H33	1.093185
C32	H35	1.093073

Solvation input


CPCM Dielectric	-0.02725839261432Eh
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	-1503.10372277963234	Eh
Nuclear Repulsion	1658.72532206300730	Eh
Electronic Energy	-3161.80179435549780	Eh
One Electron Energy	-5357.33487523494387	Eh
Two Electron Energy	2195.53308087944606	Eh
Potential Energy	-3001.33263610204358	Eh
Kinetic Energy	1498.22891332241147	Eh
Virial Ratio	2.00325371471200

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	17.759052150	-15.732027933	2.027024217
y	10.911887390	-8.412019932	2.499867458
z	13.467344392	-12.824224395	0.643119997
μ [Debye]			8.342275449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1503.10372278	Eh
Final Single Point Energy	-1503.10372278	Eh
CPCM Dielectric	-0.02725839	Eh
Nuclear Repulsion	1658.72532206	Eh
Zero point vibrational energy	0.27912953	Eh


Total enthalpy	-1502.80480468	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02816659	Eh
Rotational entropy	0.01612152	Eh
Translational entropy	0.0203466	Eh
Final entropy	0.06463471	Eh
Final Gibbs free energy	-1502.86943939	Eh

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