DISULFIRAM_2

Title:	DISULFIRAM_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286010
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C10H21N2S4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

37
DISULFIRAM_2
S	-0.832878	-0.186147	-1.541435
S	1.014685	-0.871710	-1.178899
C	1.819987	0.583222	-0.390137
S	0.932458	1.848238	0.168708
N	3.135887	0.434928	-0.304964
C	3.875234	-0.698605	-0.873410
H	3.327460	-1.083436	-1.733187
H	4.805964	-0.296295	-1.272130
C	4.159478	-1.808486	0.127248
H	4.808248	-1.464694	0.931153
H	3.238618	-2.190160	0.569605
H	4.661544	-2.633890	-0.376449
C	3.933975	1.445211	0.412025
H	4.955117	1.344095	0.047342
H	3.566699	2.426326	0.114813
C	3.888646	1.297222	1.924539
H	2.870175	1.393486	2.296498
H	4.292606	0.339476	2.249170
H	4.487311	2.086139	2.378785
C	-1.655728	-0.257729	0.015203
S	-1.028472	-1.397200	1.147374
N	-2.707446	0.494059	0.180843
C	-3.622135	0.365738	1.334758
H	-4.227796	1.268386	1.335663
H	-3.033624	0.400599	2.252716
C	-4.516264	-0.862467	1.263489
H	-5.160488	-0.883912	2.141401
H	-5.151365	-0.831496	0.380128
H	-3.950088	-1.792404	1.238763
C	-3.066729	1.546233	-0.799662
H	-3.425133	2.389342	-0.211733
H	-2.150647	1.868404	-1.290261
C	-4.113876	1.092952	-1.801480
H	-5.058015	0.845879	-1.317462
H	-4.304107	1.902164	-2.505075
H	-3.778176	0.225270	-2.369756
H	-1.863514	-1.113330	2.150306

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
S1	S2	2.003726
S1	C20	1.762194
S2	C3	1.840512
C3	S4	1.643253
C3	N5	1.326966
N5	C13	1.473665
N5	C6	1.467877
C6	C9	1.521166
C6	H7	1.089664
C6	H8	1.089536
C9	H11	1.090568
C9	H12	1.089529
C9	H10	1.088742
C13	C16	1.520412
C13	H14	1.089013
C13	H15	1.088951
C16	H19	1.089555
C16	H18	1.088966
C16	H17	1.088533
C20	S21	1.724429
C20	N22	1.303354
S21	H37	1.335571
N22	C30	1.482412
N22	C23	1.478053
C23	C26	1.520866
C23	H25	1.090966
C23	H24	1.087014
C26	H27	1.089134
C26	H29	1.089013
C26	H28	1.088411
C30	C33	1.518427
C30	H31	1.088553
C30	H32	1.087974
C33	H36	1.090185
C33	H34	1.089365
C33	H35	1.089063

Total SCF energy

	Value	Units
Total Energy	-2095.83576990	Eh
Nuclear Repulsion	1758.56480618	Eh
Electronic Energy	-3854.40057609	Eh
One Electron Energy	-6359.86507125	Eh
Two Electron Energy	2505.46449517	Eh
Potential Energy	-4185.93659385	Eh
Kinetic Energy	2090.10082394	Eh
Virial Ratio	2.00274386
Dispersion correction	-0.018687407	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.08193	0.34655	-1.73539
y	1.96987	-2.40178	-0.43191
z	8.27193	-7.65026	0.62167
μ [Debye]			4.81239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2095.8357699	Eh
Final Single Point Energy	-2095.85938595
Nuclear Repulsion	1758.56480618	Eh
Zero point vibrational energy	0.31104781	Eh
Dispersion correction	-0.018687407	Eh


Total enthalpy	-2095.52632653	Eh
Final Gibbs free energy	-2095.59598627	Eh

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