/opt/Se_cys2 Const_Se_cys2

Title:	/opt/Se_cys2 Const_Se_cys2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/101892
Program:	Orca 3.0.3 - RELEASE
Author:	Dias da Silva, Gabriela
Formula:	C8H18N2O4SeS2
Calculation type:	Geometry optimization Restricted
Method:	DFT ( B3LYP/G )

JOB |

Atomic coordinates [Å]

35
/opt/Se_cys2 Const_Se_cys2
Se	0.497329	-1.255573	0.045907
S	2.562628	0.076711	0.635803
S	-1.520652	-2.589872	-0.654392
C	1.807210	1.728850	0.310864
H	1.428118	2.165312	1.231849
H	0.959969	1.599094	-0.369390
C	2.797344	2.717456	-0.291834
H	3.545623	3.024738	0.436060
C	2.008167	3.956250	-0.899840
C	-2.718274	-1.587299	0.323693
H	-2.759691	-1.931927	1.354681
H	-2.399902	-0.538559	0.330250
C	-4.127228	-1.684208	-0.231126
H	-4.496446	-2.707659	-0.197962
C	-5.090044	-0.691113	0.552705
N	3.501983	2.086992	-1.475462
H	2.982817	2.476852	-2.236038
H	4.450675	2.394352	-1.549719
N	-4.149224	-1.205876	-1.671540
H	-4.757840	-1.758892	-2.240539
H	-4.554294	-0.297869	-1.564579
O	1.549073	4.731794	-0.068645
O	-5.299972	-1.008249	1.719941
O	1.946073	3.905699	-2.157934
O	-5.446914	0.286131	-0.153650
C	1.613169	-2.682755	-0.718892
H	1.136422	-3.636602	-0.510173
H	1.661009	-2.502187	-1.790768
H	2.600882	-2.613707	-0.273745
C	0.371747	-1.944125	1.891313
H	-0.235389	-1.231161	2.445633
H	-0.107858	-2.917985	1.851606
H	1.374813	-1.982150	2.304607
H	3.477692	1.088885	-1.418957
H	-3.236276	-1.204427	-2.079612

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	2.518535
Se1	C30	1.973676
Se1	S2	2.527532
Se1	C26	1.966435
S2	C4	1.845482
S3	C10	1.842851
C4	H6	1.094257
C4	C7	1.523467
C4	H5	1.087393
C7	N16	1.514918
C7	H8	1.088197
C7	C9	1.589680
C9	O24	1.260639
C9	O22	1.226018
C10	H11	1.087851
C10	C13	1.517355
C10	H12	1.096020
C13	H14	1.088519
C13	N19	1.517919
C13	C15	1.589856
C15	O23	1.227634
C15	O25	1.257497
N16	H17	1.000000
N16	H18	1.000000
N16	H34	1.000000
N19	H35	0.999999
N19	H21	1.000000
N19	H20	1.000000
C26	H29	1.085588
C26	H28	1.088031
C26	H27	1.086589
C30	H32	1.086278
C30	H31	1.088211
C30	H33	1.085541

Restrictions in the Geometry Optimization

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	-2.52253	6.51048	3.98795
y	4.20628	-9.13442	-4.92814
z	-3.66562	1.46369	-2.20193
μ [Debye]			17.05825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3923.55825216	Eh
Dispersion correction	-0.07490255	Eh
Final Single Point Energy	-3924.02312373	Eh
Nuclear Repulsion	2037.57583997	Eh
Zero point vibrational energy	0.2792032	Eh


Total enthalpy	-3923.7248981	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02906762	Eh
Rotational entropy	0.01570486	Eh
Translational entropy	0.02064275	Eh
Final entropy	0.06541523	Eh
Final Gibbs free energy	-3923.79031333	Eh

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