18_FREQ_TPSSH-D4_DEF2-TZVP_DMSO

Title:	18_FREQ_TPSSH-D4_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486310
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C16H16N2OS2
Calculation type:	Single point Minimum
Method:	DFT ( TPSSh )

JOB |

Atomic coordinates [Å]

37
18_FREQ_TPSSH-D4_DEF2-TZVP_DMSO
S	4.099017	4.497036	-12.041902
S	5.036910	3.205450	-14.166701
O	3.586591	5.855280	-12.083826
C	3.411128	2.870504	-13.723795
N	5.416110	4.133731	-12.823640
C	2.547428	2.007895	-14.584374
H	3.153702	1.544160	-15.365111
H	2.133235	1.211686	-13.959692
N	2.974267	3.439130	-12.628917
C	1.394583	2.817781	-15.219993
H	1.822050	3.621675	-15.824121
H	0.807292	3.273204	-14.420151
C	0.521308	1.936259	-16.073228
C	0.793670	1.763703	-17.432334
H	1.625653	2.297721	-17.880542
C	0.008334	0.921267	-18.214648
H	0.230838	0.802013	-19.269265
C	-1.063074	0.236946	-17.645482
H	-1.677375	-0.417295	-18.253744
C	-1.343883	0.402463	-16.290951
H	-2.179371	-0.122444	-15.841060
C	-0.556090	1.245684	-15.512511
H	-0.780519	1.374378	-14.458284
C	4.366834	4.090397	-10.356016
C	5.047162	2.912323	-10.048617
H	5.423734	2.278500	-10.841640
C	5.238911	2.576501	-8.718756
H	5.772159	1.665348	-8.471098
C	4.759612	3.398648	-7.689868
C	4.082408	4.572806	-8.028894
H	3.711343	5.220808	-7.242846
C	3.880079	4.927041	-9.357159
H	3.359264	5.838551	-9.618468
C	4.967624	3.014916	-6.252198
H	6.018377	2.783287	-6.060568
H	4.655843	3.815820	-5.581186
H	4.389369	2.118192	-6.009542

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	C24	1.754791
S1	O3	1.452296
S1	N5	1.574115
S1	N9	1.651912
S2	C4	1.717999
S2	N5	1.676100
C4	C6	1.493542
C4	N9	1.308794
C6	H7	1.091865
C6	C10	1.545632
C6	H8	1.093495
C10	H12	1.091819
C10	C13	1.505889
C10	H11	1.092678
C13	C14	1.396827
C13	C22	1.397170
C14	H15	1.085477
C14	C16	1.392288
C16	H17	1.084411
C16	C18	1.392896
C18	C20	1.393199
C18	H19	1.084149
C20	C22	1.391980
C20	H21	1.084421
C22	H23	1.085507
C24	C32	1.390906
C24	C25	1.394704
C25	C27	1.384946
C25	H26	1.082785
C27	C29	1.401522
C27	H28	1.084384
C29	C30	1.397208
C29	C34	1.502469
C30	C32	1.389499
C30	H31	1.084190
C32	H33	1.081842
C34	H37	1.094246
C34	H35	1.092912
C34	H36	1.090372

Solvation input


CPCM Dielectric	-0.02296211455651Eh
Parameters:
Epsilon	47.3810
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.1600
O	1.8240
C	2.0400
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1600.81797551013165	Eh
Nuclear Repulsion	1831.69098652530488	Eh
Electronic Energy	-3432.48599930931459	Eh
One Electron Energy	-5830.83642215635427	Eh
Two Electron Energy	2398.35042284703968	Eh
Potential Energy	-3196.43451878119140	Eh
Kinetic Energy	1595.61654327105998	Eh
Virial Ratio	2.00325982596571

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-9.693496275	9.515829157	-0.177667118
y	-10.588513829	8.496823854	-2.091689974
z	5.588837650	-4.471906448	1.116931202
μ [Debye]			6.044066347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.81797551	Eh
Dispersion correction	-0.06591173	Eh
Final Single Point Energy	-1600.88388724	Eh
CPCM Dielectric	-0.02296211	Eh
Nuclear Repulsion	1831.69098653	Eh
Zero point vibrational energy	0.28724899	Eh


Total enthalpy	-1600.5760439	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03087812	Eh
Rotational entropy	0.01675198	Eh
Translational entropy	0.02050272	Eh
Final entropy	0.06813283	Eh
Final Gibbs free energy	-1600.64417673	Eh

Report data

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