/GSH GSH-H_ct_279_OptFreq

Title:	/GSH GSH-H_ct_279_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302862
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_ct_279_OptFreq
N	-2.852392	-0.867412	-1.500288
H	-2.618970	-1.819417	-1.728990
C	-4.106161	-0.310082	-2.002086
H	-4.736590	-1.126572	-2.342619
C	-3.880372	0.635245	-3.189102
O	-4.285308	0.392339	-4.287063
C	-2.030053	-0.168641	-0.712866
C	-0.780492	-0.898785	-0.201681
O	-2.234043	0.996748	-0.384607
N	0.167525	0.148109	0.142455
H	-0.386079	-1.522442	-1.004879
C	-1.102392	-1.781444	1.017059
H	-0.259574	1.054406	0.311071
H	-0.164335	-2.125596	1.453391
H	-1.616813	-1.198537	1.780559
O	-3.186926	1.747642	-2.909495
H	-2.952043	1.777656	-1.967398
H	-4.607590	0.222910	-1.191402
S	-2.033823	-3.279405	0.623601
H	-3.259237	-2.755499	0.730115
C	1.492949	0.089099	0.231437
O	2.133753	1.113860	0.530188
C	2.204486	-1.228410	-0.011855
H	2.265483	-1.748988	0.949550
H	1.604071	-1.865126	-0.660370
C	3.602482	-1.093974	-0.633709
H	3.581269	-0.392045	-1.472200
H	3.875137	-2.065908	-1.046051
C	4.736750	-0.700677	0.323669
H	4.702411	-1.317003	1.222955
N	4.644918	0.732510	0.718621
H	5.199985	1.280325	0.053891
H	3.589561	1.015947	0.686130
C	6.090595	-0.880171	-0.360260
O	6.755992	0.053771	-0.718979
O	6.396684	-2.161744	-0.516919
H	7.247305	-2.232844	-0.974750
H	5.036917	0.900830	1.641881

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.460943
N1	C7	1.335873
N1	H2	1.006531
C3	C5	1.534155
C3	H18	1.092117
C3	H4	1.086305
C5	O16	1.340326
C5	O6	1.195197
C7	C8	1.534869
C7	O9	1.227802
C8	C12	1.538842
C8	N10	1.453669
C8	H11	1.090705
N10	C21	1.329718
N10	H13	1.015982
C12	S19	1.807280
C12	H14	1.090311
C12	H15	1.089652
O16	H17	0.971400
S19	H20	1.336960
C21	C23	1.517006
C21	O22	1.244997
C23	C26	1.535958
C23	H24	1.094998
C23	H25	1.089255
C26	C29	1.535519
C26	H27	1.093719
C26	H28	1.090423
C29	C34	1.527375
C29	N31	1.489445
C29	H30	1.090758
N31	H33	1.093239
N31	H32	1.024728
N31	H38	1.017056
C34	O36	1.326899
C34	O35	1.201532
O36	H37	0.968618

Total SCF energy

	Value	Units
Total Energy	-1406.23479965	Eh
Nuclear Repulsion	1736.90455140	Eh
Electronic Energy	-3143.13935105	Eh
One Electron Energy	-5357.24437971	Eh
Two Electron Energy	2214.10502866	Eh
Potential Energy	-2806.85777050	Eh
Kinetic Energy	1400.62297085	Eh
Virial Ratio	2.00400667
Dispersion correction	-0.076654458	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.76756	-2.91054	4.85702
y	-4.08251	2.46924	-1.61327
z	7.06165	-4.16179	2.89986
μ [Debye]			14.95184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23479965	Eh
Final Single Point Energy	-1406.32195487
Nuclear Repulsion	1736.9045514	Eh
Zero point vibrational energy	0.30977927	Eh
Dispersion correction	-0.076654458	Eh


Total enthalpy	-1405.98229134	Eh
Final Gibbs free energy	-1406.04892441	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License