31_FREQ_r2SCAN_DEF2-TZVP_DMSO

Title:	31_FREQ_r2SCAN_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486333
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C12H17N3OS2
Calculation type:	Single point Minimum
Method:	DFT ( r2SCAN )

JOB |

Atomic coordinates [Å]

35
31_FREQ_r2SCAN_DEF2-TZVP_DMSO
S	4.568326	3.309073	-13.395024
S	5.567042	3.972439	-15.772105
O	4.351462	1.926928	-13.000801
N	4.168962	3.782596	-14.837413
C	6.680548	3.989898	-14.395690
C	3.658171	4.308731	-12.264403
N	6.134750	3.723319	-13.224419
C	3.016570	3.721253	-11.179967
H	3.060602	2.648514	-11.039700
N	7.972183	4.236975	-14.594769
H	8.247140	4.467948	-15.539168
C	2.321847	4.530037	-10.287459
H	1.817846	4.076803	-9.440052
C	2.262854	5.913932	-10.462200
C	2.921680	6.479054	-11.563005
H	2.885726	7.553583	-11.712207
C	3.615341	5.688810	-12.463622
H	4.119422	6.131380	-13.315589
C	1.506488	6.785067	-9.506138
H	1.149992	6.217199	-8.646587
H	2.133382	7.606508	-9.149918
H	0.641887	7.237023	-10.001632
C	9.068788	4.151348	-13.592810
C	9.148381	2.735608	-13.020907
H	9.303710	2.008972	-13.821842
H	9.992156	2.676215	-12.329944
H	8.239106	2.476237	-12.478211
C	8.849783	5.183124	-12.485591
H	7.936902	4.975875	-11.926992
H	9.694497	5.149763	-11.793872
H	8.786906	6.188561	-12.908348
C	10.347892	4.476374	-14.359779
H	10.297353	5.480041	-14.790291
H	11.198780	4.435510	-13.678829
H	10.512753	3.753956	-15.163611

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	1.453536
S1	C6	1.762385
S1	N4	1.569778
S1	N7	1.629230
S2	C5	1.770514
S2	N4	1.692429
C5	N10	1.330038
C5	N7	1.319407
C6	C17	1.395041
C6	C8	1.390246
C8	C12	1.390447
C8	H9	1.082766
N10	H11	1.010366
N10	C23	1.487883
C12	H13	1.085144
C12	C14	1.396130
C14	C15	1.401851
C14	C19	1.498339
C15	C17	1.384472
C15	H16	1.085434
C17	H18	1.084349
C19	H22	1.094218
C19	H21	1.093002
C19	H20	1.090134
C23	C24	1.528963
C23	C32	1.526431
C23	C28	1.529202
C24	H26	1.092206
C24	H27	1.090217
C24	H25	1.092531
C28	H31	1.092511
C28	H30	1.092305
C28	H29	1.090109
C32	H34	1.090584
C32	H33	1.093271
C32	H35	1.093258

Solvation input


CPCM Dielectric	-0.02788953875430Eh
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	-1503.20350915415156	Eh
Nuclear Repulsion	1648.86781002505677	Eh
Electronic Energy	-3152.04342964045418	Eh
One Electron Energy	-5337.58737406676482	Eh
Two Electron Energy	2185.54394442631065	Eh
Potential Energy	-3001.66940781086441	Eh
Kinetic Energy	1498.46589865671285	Eh
Virial Ratio	2.00316164051627

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	17.527140231	-15.575151108	1.951989123
y	9.922679436	-7.568877674	2.353801762
z	13.316142456	-12.511186137	0.804956319
μ [Debye]			8.037307939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1503.20350915	Eh
Final Single Point Energy	-1503.20350915	Eh
CPCM Dielectric	-0.02788954	Eh
Nuclear Repulsion	1648.86781003	Eh
Zero point vibrational energy	0.27864354	Eh


Total enthalpy	-1502.90507785	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02788773	Eh
Rotational entropy	0.0161378	Eh
Translational entropy	0.0203466	Eh
Final entropy	0.06437212	Eh
Final Gibbs free energy	-1502.96944998	Eh

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