44_FREQ_PBE_DEF2-TZVP_DMSO

Title:	44_FREQ_PBE_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486242
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H15N3O4S2
Calculation type:	Single point Minimum
Method:	DFT ( PBE )

JOB |

Atomic coordinates [Å]

36
44_FREQ_PBE_DEF2-TZVP_DMSO
S	0.155548	13.205514	6.531598
S	0.961785	15.404775	7.804447
N	1.105722	13.794204	7.653700
O	-0.784190	12.177400	6.950345
C	-0.302426	15.617155	6.440438
N	-0.641041	14.484486	5.862958
O	0.361495	15.779405	9.080673
C	-1.804838	16.975361	5.079989
H	-2.742963	17.300905	5.556737
H	-1.966476	16.014016	4.580535
N	-0.796601	16.805933	6.141422
O	2.198922	16.089094	7.437979
C	-1.320685	18.031522	4.089454
H	-0.425615	17.661790	3.554754
H	-2.114435	18.239274	3.359710
O	-1.022994	19.266005	4.746256
C	0.007973	19.075736	5.717215
H	0.190938	20.051275	6.186704
H	0.936020	18.730990	5.223378
C	-0.411400	18.069196	6.787519
H	0.410592	17.907201	7.492743
H	-1.286305	18.446431	7.340043
C	1.168934	12.540815	5.242581
C	2.412761	13.118039	4.963838
H	2.782515	13.953431	5.559804
C	3.174773	12.601676	3.919296
H	4.147118	13.047119	3.698458
C	2.718295	11.518044	3.148086
C	1.464722	10.962806	3.452575
H	1.091104	10.122577	2.863524
C	0.684803	11.462508	4.494285
H	-0.284945	11.021908	4.725293
C	3.565487	10.951631	2.043757
H	4.160562	11.735126	1.555058
H	2.951530	10.444272	1.287861
H	4.273293	10.209098	2.447152

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	O4	1.454467
S1	N6	1.648455
S1	C23	1.769277
S1	N3	1.583824
S2	N3	1.624002
S2	O12	1.460513
S2	O7	1.459263
S2	C5	1.871859
C5	N11	1.321670
C5	N6	1.315706
C8	H9	1.101520
C8	N11	1.473733
C8	H10	1.095338
C8	C13	1.526774
N11	C20	1.470257
C13	O16	1.429670
C13	H15	1.098056
C13	H14	1.106235
O16	C17	1.428935
C17	C20	1.527922
C17	H18	1.097986
C17	H19	1.106344
C20	H21	1.095105
C20	H22	1.101384
C23	C24	1.399282
C23	C31	1.398955
C24	H25	1.090767
C24	C26	1.392250
C26	H27	1.092082
C26	C28	1.406199
C28	C29	1.404439
C28	C33	1.502698
C29	H30	1.092042
C29	C31	1.393964
C31	H32	1.089910
C33	H34	1.098547
C33	H35	1.098060
C33	H36	1.102303

Solvation input


CPCM Dielectric	-0.03218160841322Eh
Parameters:
Epsilon	47.3810
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.1600
N	1.8600
O	1.8240
C	2.0400
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1726.76550522592925	Eh
Nuclear Repulsion	2136.59729234967745	Eh
Electronic Energy	-3863.33061596719335	Eh
One Electron Energy	-6617.80944599424038	Eh
Two Electron Energy	2754.47883002704702	Eh
Potential Energy	-3448.01766830725501	Eh
Kinetic Energy	1721.25216308132576	Eh
Virial Ratio	2.00320309961716

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	3.142743596	-3.216980077	-0.074236482
y	4.238665421	-3.521621406	0.717044016
z	-20.528432463	16.670451394	-3.857981069
μ [Debye]			9.975927705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.76550523	Eh
Final Single Point Energy	-1726.76550523	Eh
CPCM Dielectric	-0.03218161	Eh
Nuclear Repulsion	2136.59729235	Eh
Zero point vibrational energy	0.26709895	Eh


Total enthalpy	-1726.47750739	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03065055	Eh
Rotational entropy	0.01647489	Eh
Translational entropy	0.02055954	Eh
Final entropy	0.06768497	Eh
Final Gibbs free energy	-1726.54519236	Eh

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