DISULFIRAM_1

Title:	DISULFIRAM_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286011
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_1
S	0.894809	-1.493646	0.118669
S	-0.966900	-1.374753	-0.604313
C	-1.776463	-0.187489	0.555514
S	-0.877370	0.773953	1.533859
N	-3.097618	-0.199747	0.435890
C	-3.846764	-1.144902	-0.401357
H	-3.259381	-2.053878	-0.524381
H	-4.727672	-1.436683	0.169923
C	-4.253006	-0.577151	-1.752420
H	-4.930551	0.268209	-1.643719
H	-3.384287	-0.247820	-2.323729
H	-4.767556	-1.344046	-2.330387
C	-3.898695	0.787969	1.181795
H	-4.908813	0.384685	1.235258
H	-3.502113	0.836356	2.194990
C	-3.906738	2.169510	0.547257
H	-2.900744	2.581469	0.490990
H	-4.336236	2.151834	-0.453356
H	-4.508628	2.839955	1.159831
C	1.721066	-0.010626	-0.381447
S	1.264878	0.899916	-1.769108
N	2.772571	0.339905	0.302751
C	3.605526	1.485322	-0.118326
H	4.065939	1.877290	0.785641
H	2.937844	2.261221	-0.494809
C	4.660310	1.113208	-1.148397
H	5.197238	2.013013	-1.445308
H	5.384392	0.409504	-0.742673
H	4.216511	0.677308	-2.042768
C	3.184821	-0.372011	1.532050
H	3.682607	0.368819	2.153619
H	2.276917	-0.671967	2.054468
C	4.096619	-1.559559	1.270126
H	5.039765	-1.253752	0.821199
H	4.319881	-2.048163	2.217531
H	3.628018	-2.296087	0.617376
H	0.142455	0.192679	-1.989662

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	2.000700
S1	C20	1.769792
S2	C3	1.846669
C3	S4	1.640091
C3	N5	1.326616
N5	C13	1.474341
N5	C6	1.468169
C6	C9	1.520771
C6	H8	1.089723
C6	H7	1.089216
C9	H11	1.090654
C9	H12	1.089466
C9	H10	1.088814
C13	C16	1.520315
C13	H15	1.089120
C13	H14	1.088960
C16	H19	1.089502
C16	H18	1.089040
C16	H17	1.088531
C20	S21	1.721278
C20	N22	1.302560
S21	H37	1.344865
N22	C30	1.479172
N22	C23	1.477532
C23	C26	1.520554
C23	H25	1.090669
C23	H24	1.087555
C26	H29	1.089434
C26	H27	1.089081
C26	H28	1.088166
C30	C33	1.519951
C30	H32	1.089580
C30	H31	1.087643
C33	H36	1.090020
C33	H35	1.089108
C33	H34	1.088383

Total SCF energy

	Value	Units
Total Energy	-2095.84184925	Eh
Nuclear Repulsion	1751.25703908	Eh
Electronic Energy	-3847.09888833	Eh
One Electron Energy	-6345.03277727	Eh
Two Electron Energy	2497.93388894	Eh
Potential Energy	-4185.94195377	Eh
Kinetic Energy	2090.10010453	Eh
Virial Ratio	2.00274711
Dispersion correction	-0.018525922	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34164	1.49046	1.14882
y	5.88368	-5.87304	0.01064
z	-0.22909	-0.25415	-0.48324
μ [Debye]			3.16801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2095.84184925	Eh
Final Single Point Energy	-2095.86463349
Nuclear Repulsion	1751.25703908	Eh
Zero point vibrational energy	0.31096057	Eh
Dispersion correction	-0.018525922	Eh


Total enthalpy	-2095.53171759	Eh
Final Gibbs free energy	-2095.60124781	Eh

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