/opt/Se_cys2 Se_cys2

Title:	/opt/Se_cys2 Se_cys2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/101891
Program:	Orca 3.0.3 - RELEASE
Author:	Dias da Silva, Gabriela
Formula:	C8H18N2O4SeS2
Calculation type:	Geometry optimization
Method:	DFT ( B3LYP/G )

JOB |

Atomic coordinates [Å]

35
/opt/Se_cys2 Se_cys2
Se	0.510051	-1.472689	-0.125177
S	2.739212	-0.319312	-0.165805
S	-1.654252	-2.821753	-0.271734
C	2.112956	1.352924	0.273208
H	2.133555	1.499312	1.354885
H	1.070204	1.445239	-0.053289
C	2.941600	2.472851	-0.370754
H	3.977820	2.445668	-0.007103
C	2.289907	3.851296	-0.000662
C	-2.769647	-1.474974	0.315289
H	-2.896107	-1.506030	1.391215
H	-2.325808	-0.507479	0.057323
C	-4.162407	-1.565996	-0.277072
H	-4.675563	-2.470197	0.041376
C	-4.980838	-0.254274	0.094902
N	2.889324	2.434267	-1.852497
H	2.127833	3.687435	-1.782024
H	3.789964	2.579999	-2.289057
N	-4.066387	-1.562811	-1.777956
H	-4.790097	-2.135433	-2.213236
H	-4.303443	-0.551428	-1.979759
O	2.162382	4.213846	1.135122
O	-5.188872	-0.111330	1.296774
O	1.913236	4.472850	-1.099625
O	-5.250407	0.448122	-0.913524
C	1.453400	-3.159373	-0.452021
H	0.899134	-3.951895	0.040227
H	1.468481	-3.304541	-1.528432
H	2.465300	-3.064487	-0.064261
C	0.530010	-1.523005	1.850206
H	-0.179866	-2.283393	2.150712
H	1.545691	-1.722643	2.167372
H	0.218498	-0.539912	2.207057
H	2.525463	1.545610	-2.184167
H	-3.147587	-1.879538	-2.087402

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Se1	S3	2.554537
Se1	C30	1.976125
Se1	C26	1.960010
Se1	S2	2.510197
S2	C4	1.838832
S3	C10	1.844591
C4	H6	1.096565
C4	H5	1.091732
C4	C7	1.534788
C7	C9	1.569007
C7	H8	1.098514
C7	N16	1.483167
C9	O22	1.199046
C9	O24	1.317547
C10	H11	1.083777
C10	H12	1.095256
C10	C13	1.516231
C13	N19	1.503956
C13	H14	1.087344
C13	C15	1.590223
C15	O23	1.228091
C15	O25	1.258154
N16	H34	1.015929
N16	H18	1.011422
H17	O24	1.062354
N19	H35	1.019934
N19	H20	1.020353
N19	H21	1.058213
C26	H27	1.085177
C26	H29	1.087797
C26	H28	1.086260
C30	H31	1.082782
C30	H33	1.091263
C30	H32	1.082616

Total SCF energy

	Value	Units
Total Energy	-3923.55825216	Eh
Nuclear Repulsion	2037.57583997	Eh
Electronic Energy	-5961.13409213	Eh
One Electron Energy	-9490.25467811	Eh
Two Electron Energy	3529.12058598	Eh
Potential Energy	-7859.24491765	Eh
Kinetic Energy	3935.68666549	Eh
Virial Ratio	1.99691835

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.05912	6.95878	2.89966
y	6.74697	-11.06882	-4.32185
z	-2.14421	-0.37240	-2.51661
μ [Debye]			14.69408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3923.55825216	Eh
Dispersion correction	-0.07451856	Eh
Final Single Point Energy	-3924.03789266	Eh
Nuclear Repulsion	2037.57583997	Eh
Zero point vibrational energy	0.93464065	Eh


Total enthalpy	-3923.09900712	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.00075213	Eh
Rotational entropy	0.01572338	Eh
Translational entropy	0.02064275	Eh
Final entropy	0.03711826	Eh
Final Gibbs free energy	-3923.13612538	Eh

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