/opt/cys_sh2 cys-sh2

Title:	/opt/cys_sh2 cys-sh2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/101873
Program:	Orca 3.0.3 - RELEASE
Author:	Dias da Silva, Gabriela
Formula:	C9H22N2O4SeS2
Calculation type:	Geometry optimization
Method:	DFT ( B3LYP/G )

JOB |

Atomic coordinates [Å]

40
/opt/cys_sh2 cys-sh2
C	0.365274	0.546508	1.200546
C	1.078272	-0.564849	0.445792
C	-0.254396	1.636200	0.333610
H	1.135297	1.013922	1.825066
H	-0.987122	2.178971	0.924383
H	-0.770682	1.210310	-0.525730
Se	1.102489	4.445974	1.497302
C	2.972834	3.731695	1.857503
H	2.882697	2.697429	2.166734
H	3.469026	3.799145	0.894283
H	3.437836	4.362611	2.610220
C	1.817436	5.847033	0.262173
H	1.045055	6.594671	0.100277
H	2.679716	6.308614	0.740537
H	2.105275	5.379624	-0.676969
S	0.970814	2.827408	-0.320747
N	-0.686979	-0.093863	2.000454
H	-0.290647	-0.850964	2.549587
H	-1.046609	0.595577	2.655263
O	1.663894	-1.461137	1.006175
O	0.990964	-0.481884	-0.894954
H	1.469518	-1.239273	-1.267597
S	1.238186	6.040659	3.325581
C	-0.130488	5.393096	4.358126
H	-0.318905	6.172511	5.099846
H	-1.028312	5.305727	3.750121
C	0.118014	4.047489	5.048859
H	0.799202	4.200798	5.900572
C	0.843919	3.085136	4.094509
H	1.898762	3.388822	4.076510
N	-1.178046	3.494076	5.444852
H	-1.059513	2.523178	5.716766
H	-1.551250	3.995847	6.243555
O	0.754199	1.786577	4.668309
H	1.260961	1.170312	4.126349
O	0.319125	3.083407	2.811626
C	-0.832346	4.948633	1.145383
H	-1.458487	4.251775	1.687315
H	-0.942748	5.968357	1.503760
H	-0.943060	4.862747	0.068591

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	N17	1.468729
C1	C3	1.524138
C1	H4	1.096101
C1	C2	1.520899
C2	O20	1.208435
C2	O21	1.346145
C3	H5	1.086508
C3	H6	1.089219
C3	S16	1.829836
Se7	C8	2.034239
Se7	S23	2.429823
Se7	C12	1.999915
Se7	S16	2.437703
Se7	C37	2.029803
Se7	O36	2.048828
C8	H10	1.085610
C8	H11	1.086676
C8	H9	1.083261
C12	H15	1.087801
C12	H13	1.087081
C12	H14	1.088768
N17	H18	1.015789
N17	H19	1.016581
O21	H22	0.970317
S23	C24	1.832691
C24	H26	1.087838
C24	C27	1.532816
C24	H25	1.092308
C27	H28	1.101334
C27	N31	1.463847
C27	C29	1.537480
C29	H30	1.097836
C29	O36	1.386074
C29	O34	1.422516
N31	H33	1.014387
N31	H32	1.015200
O34	H35	0.964526
C37	H39	1.086490
C37	H40	1.085871
C37	H38	1.082291

Total SCF energy

	Value	Units
Total Energy	-3964.04669790	Eh
Nuclear Repulsion	2492.00359480	Eh
Electronic Energy	-6456.05029269	Eh
One Electron Energy	-10452.30275159	Eh
Two Electron Energy	3996.25245889	Eh
Potential Energy	-7942.01687213	Eh
Kinetic Energy	3977.97017423	Eh
Virial Ratio	1.99649985

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.10254	8.60064	0.49810
y	-9.19527	10.39782	1.20255
z	11.41866	-11.59099	-0.17233
μ [Debye]			3.33734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3964.0466979	Eh
Dispersion correction	-0.10002909	Eh
Final Single Point Energy	-3964.48018322	Eh
Nuclear Repulsion	2492.0035948	Eh
Zero point vibrational energy	1.08351531	Eh


Total enthalpy	-3963.39246775	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.00057962	Eh
Rotational entropy	0.01522745	Eh
Translational entropy	0.02070634	Eh
Final entropy	0.03651341	Eh
Final Gibbs free energy	-3963.42898116	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License