21_FREQ_PBE_DEF2-TZVP_DMSO

Title:	21_FREQ_PBE_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486341
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C14H12N2O2S
Calculation type:	Single point Minimum
Method:	DFT ( PBE )

JOB |

Atomic coordinates [Å]

31
21_FREQ_PBE_DEF2-TZVP_DMSO
S	0.724865	2.457286	-4.031042
C	1.441092	1.757762	-1.877578
N	-0.505992	2.000073	-3.079294
O	0.100556	1.773695	-1.788050
C	0.697643	1.421015	-5.464836
N	1.977050	2.014807	-3.051580
O	0.841131	3.838663	-4.501229
C	0.486021	0.045476	-5.305903
H	0.327798	-0.376102	-4.312536
C	0.478839	-0.769806	-6.433134
H	0.317581	-1.843471	-6.315301
C	0.673291	-0.235356	-7.720296
C	0.884366	1.147285	-7.846516
H	1.041845	1.578536	-8.837310
C	0.898345	1.981986	-6.730013
H	1.062128	3.054198	-6.833311
C	0.632922	-1.124723	-8.930361
H	1.102799	-0.643824	-9.797998
H	1.134785	-2.083113	-8.736602
H	-0.410434	-1.356275	-9.199810
C	2.185577	1.461411	-0.655676
C	1.514378	1.094281	0.525833
H	0.426283	1.027734	0.538315
C	2.245009	0.811187	1.677817
H	1.721732	0.526211	2.591822
C	3.642042	0.888674	1.663299
H	4.209805	0.665175	2.568209
C	4.311453	1.252345	0.489714
H	5.400686	1.314639	0.476882
C	3.590325	1.539798	-0.666929
H	4.104760	1.829198	-1.583733

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	1.463829
S1	N3	1.621690
S1	C5	1.769283
S1	N6	1.650182
C2	N6	1.315904
C2	C21	1.461207
C2	O4	1.343617
N3	O4	1.444458
C5	C15	1.398443
C5	C8	1.400768
C8	C10	1.391182
C8	H9	1.090661
C10	H11	1.092083
C10	C12	1.407208
C12	C17	1.502285
C12	C13	1.404343
C13	H14	1.091994
C13	C15	1.394095
C15	H16	1.089557
C17	H20	1.102185
C17	H19	1.099054
C17	H18	1.097653
C21	C30	1.406978
C21	C22	1.407571
C22	C24	1.393209
C22	H23	1.090200
C24	C26	1.399256
C24	H25	1.091071
C26	C28	1.399167
C26	H27	1.091407
C28	C30	1.393010
C28	H29	1.091088
C30	H31	1.090379

Solvation input


CPCM Dielectric	-0.02117855212904Eh
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	-1197.95817312952454	Eh
Nuclear Repulsion	1476.34578280591290	Eh
Electronic Energy	-2674.28277738330826	Eh
One Electron Energy	-4570.06203928670402	Eh
Two Electron Energy	1895.77926190339576	Eh
Potential Energy	-2391.60134391649444	Eh
Kinetic Energy	1193.64317078697013	Eh
Virial Ratio	2.00361498515483

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.115473950	-2.967453803	1.148020147
y	-11.561527496	9.219601948	-2.341925548
z	-7.767674813	7.430689743	-0.336985070
μ [Debye]			6.684553967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1197.95817313	Eh
Final Single Point Energy	-1197.95817313	Eh
CPCM Dielectric	-0.02117855	Eh
Nuclear Repulsion	1476.34578281	Eh
Zero point vibrational energy	0.22684689	Eh


Total enthalpy	-1197.71363265	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02459953	Eh
Rotational entropy	0.01614953	Eh
Translational entropy	0.02029008	Eh
Final entropy	0.06103915	Eh
Final Gibbs free energy	-1197.7746718	Eh

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