21_FREQ_TPSSH-D4_DEF2-TZVP_DMSO

Title:	21_FREQ_TPSSH-D4_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486348
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C14H12N2O2S
Calculation type:	Single point Minimum
Method:	DFT ( TPSSh )

JOB |

Atomic coordinates [Å]

31
21_FREQ_TPSSH-D4_DEF2-TZVP_DMSO
S	0.712348	2.461164	-4.029021
C	1.426467	1.760652	-1.892113
N	-0.509295	2.004369	-3.092611
O	0.097503	1.777262	-1.798491
C	0.692424	1.431337	-5.447368
N	1.956912	2.023900	-3.058363
O	0.827679	3.831229	-4.494738
C	0.478144	0.063117	-5.280617
H	0.311726	-0.346116	-4.292085
C	0.480566	-0.755171	-6.397813
H	0.317549	-1.820376	-6.278067
C	0.687515	-0.227132	-7.679326
C	0.901015	1.147726	-7.814074
H	1.066622	1.568594	-8.799353
C	0.905981	1.985047	-6.706379
H	1.071164	3.048894	-6.810745
C	0.658454	-1.123226	-8.884388
H	1.111892	-0.636698	-9.748676
H	1.182270	-2.060900	-8.686914
H	-0.375389	-1.375532	-9.141691
C	2.175377	1.456655	-0.680872
C	1.509857	1.092636	0.496272
H	0.429158	1.034637	0.512587
C	2.243883	0.803084	1.637814
H	1.730439	0.520663	2.548986
C	3.635816	0.872809	1.611838
H	4.204708	0.645175	2.505775
C	4.298212	1.234256	0.439723
H	5.380003	1.289280	0.420859
C	3.573318	1.527543	-0.706235
H	4.076364	1.813890	-1.621062

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	1.451644
S1	N3	1.605596
S1	C5	1.752897
S1	N6	1.637778
C2	N6	1.307980
C2	C21	1.456154
C2	O4	1.332361
N3	O4	1.447248
C5	C15	1.391873
C5	C8	1.394901
C8	C10	1.384821
C8	H9	1.082757
C10	H11	1.084240
C10	C12	1.401402
C12	C17	1.502000
C12	C13	1.397846
C13	H14	1.084126
C13	C15	1.388567
C15	H16	1.081641
C17	H20	1.094849
C17	H19	1.092068
C17	H18	1.090555
C21	C30	1.399967
C21	C22	1.400391
C22	C24	1.387715
C22	H23	1.082377
C24	C26	1.393920
C24	H25	1.083338
C26	C28	1.394011
C26	H27	1.083780
C28	C30	1.387339
C28	H29	1.083354
C30	H31	1.082570

Solvation input


CPCM Dielectric	-0.02185182592767Eh
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	-1199.14354732541619	Eh
Nuclear Repulsion	1485.78526689914474	Eh
Electronic Energy	-2684.90696240416582	Eh
One Electron Energy	-4588.76353049602221	Eh
Two Electron Energy	1903.85656809185639	Eh
Potential Energy	-2393.97155206668594	Eh
Kinetic Energy	1194.82800474126952	Eh
Virial Ratio	2.00361185255704

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.223509011	-2.961681136	1.261827875
y	-11.581187889	9.205932110	-2.375255779
z	-7.696216456	7.461798074	-0.234418382
μ [Debye]			6.862384624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1199.14354733	Eh
Dispersion correction	-0.05423934	Eh
Final Single Point Energy	-1199.19778667	Eh
CPCM Dielectric	-0.02185183	Eh
Nuclear Repulsion	1485.7852669	Eh
Zero point vibrational energy	0.2330812	Eh


Total enthalpy	-1198.94737914	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02405968	Eh
Rotational entropy	0.01613363	Eh
Translational entropy	0.02029008	Eh
Final entropy	0.06048339	Eh
Final Gibbs free energy	-1199.00786253	Eh

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