/GSH GSH-H_ct_215_OptFreq

Title:	/GSH GSH-H_ct_215_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302923
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_215_OptFreq
N	-1.469682	-3.389533	0.032804
H	-1.939843	-3.391112	-0.852848
C	-1.181659	-4.650952	0.676548
H	-1.350531	-4.585690	1.749249
C	0.266891	-5.044206	0.423377
O	0.804939	-4.870693	-0.658103
C	-0.787320	-2.291585	0.466927
C	-0.976003	-1.001995	-0.342789
O	-0.096608	-2.344467	1.462742
N	0.009292	0.012733	-0.031439
H	-1.927988	-0.601024	0.024046
C	-1.159177	-1.204847	-1.856812
H	-0.342825	0.957935	-0.024694
H	-2.068687	-1.765832	-2.076601
H	-1.297630	-0.223093	-2.310375
O	0.859740	-5.581596	1.465939
H	1.808518	-5.675290	1.285321
H	-1.826740	-5.426093	0.261076
S	0.241363	-1.928133	-2.742152
H	0.186088	-3.148093	-2.191827
C	1.377256	0.009396	-0.056107
O	1.986628	1.062386	-0.089309
C	2.146762	-1.295153	0.061196
H	1.563039	-2.146850	-0.264657
H	2.349604	-1.433358	1.125826
C	3.433262	-1.211892	-0.751158
H	3.928740	-0.257732	-0.563332
H	3.163647	-1.256765	-1.812053
C	4.389802	-2.365794	-0.432706
H	4.987602	-2.183617	0.458287
N	5.336679	-2.517350	-1.605169
H	4.808871	-2.895940	-2.397576
H	5.720204	-1.609259	-1.872575
C	3.624984	-3.673981	-0.263136
O	3.410713	-4.166066	0.809467
O	3.184503	-4.123237	-1.434703
H	2.394110	-4.696950	-1.256620
H	6.111308	-3.151249	-1.404637

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	1.445179
N1	C7	1.363661
N1	H2	1.002713
C3	C5	1.522183
C3	H18	1.090683
C3	H4	1.087871
C5	O16	1.314227
C5	O6	1.220328
C7	C8	1.534368
C7	O9	1.213065
C8	C12	1.538495
C8	N10	1.448247
C8	H11	1.096185
N10	C21	1.368190
N10	H13	1.008682
C12	S19	1.807894
C12	H14	1.090972
C12	H15	1.090289
O16	H17	0.970351
S19	H20	1.339483
C21	C23	1.519127
C21	O22	1.217056
C23	C26	1.523789
C23	H25	1.092558
C23	H24	1.082728
C26	C29	1.532276
C26	H28	1.095538
C26	H27	1.091420
C29	C34	1.524813
C29	N31	1.514667
C29	H30	1.088311
N31	H32	1.024607
N31	H33	1.021385
N31	H38	1.020829
C34	O36	1.329821
C34	O35	1.199390
O36	H37	0.992764

Total SCF energy

	Value	Units
Total Energy	-1406.21130491	Eh
Nuclear Repulsion	1983.32623497	Eh
Electronic Energy	-3389.53753989	Eh
One Electron Energy	-5851.00795513	Eh
Two Electron Energy	2461.47041524	Eh
Potential Energy	-2806.85754553	Eh
Kinetic Energy	1400.64624062	Eh
Virial Ratio	2.00397321
Dispersion correction	-0.085371338	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.64611	-0.46797	3.17814
y	1.92725	-3.08932	-1.16207
z	-4.53449	2.43370	-2.10079
μ [Debye]			10.12399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21130491	Eh
Final Single Point Energy	-1406.30466376
Nuclear Repulsion	1983.32623497	Eh
Zero point vibrational energy	0.31128532	Eh
Dispersion correction	-0.085371338	Eh


Total enthalpy	-1405.96879174	Eh
Final Gibbs free energy	-1406.03295942	Eh

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