/GSH GSH-H_cc_200_OptFreq

Title:	/GSH GSH-H_cc_200_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303307
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_cc_200_OptFreq
N	-0.796816	-2.305015	1.937606
H	-0.528029	-3.129506	2.453189
C	-1.281996	-1.160097	2.685452
H	-2.144601	-0.704566	2.203507
C	-0.270798	-0.050372	2.943183
O	-0.595662	1.087208	3.115758
C	-0.614885	-2.388158	0.616521
C	-0.942181	-1.156789	-0.228687
O	-0.192173	-3.431936	0.100445
N	-0.002992	-0.073341	0.012246
H	-1.904934	-0.782493	0.128339
C	-1.138484	-1.528755	-1.700525
H	-0.389874	0.853888	-0.091099
H	-0.221208	-1.931322	-2.123624
H	-1.893801	-2.308252	-1.790434
O	0.996064	-0.498256	3.010186
H	1.556708	0.268112	3.198930
H	-1.620394	-1.516375	3.659657
S	-1.582665	-0.104836	-2.720662
H	-2.889319	-0.103549	-2.432835
C	1.372615	-0.035051	0.047581
O	1.944180	1.032434	0.078174
C	2.184847	-1.321228	0.064889
H	3.081806	-1.082711	0.635412
H	1.676437	-2.122983	0.591764
C	2.586450	-1.730311	-1.358747
H	3.366303	-1.060344	-1.720526
H	1.754510	-1.633900	-2.057556
C	3.114851	-3.160627	-1.446516
H	3.519565	-3.346288	-2.442567
N	2.043038	-4.180850	-1.183159
H	2.430198	-4.851133	-0.502991
H	1.166700	-3.781219	-0.756427
C	4.217925	-3.455973	-0.432476
O	4.135117	-4.357476	0.361634
O	5.232764	-2.617385	-0.555698
H	5.919298	-2.843458	0.089134
H	1.778976	-4.681844	-2.027740

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	1.451038
N1	C7	1.336143
N1	H2	1.008889
C3	C5	1.523298
C3	H18	1.091111
C3	H4	1.088056
C5	O16	1.345373
C5	O6	1.195578
C7	C8	1.528976
C7	O9	1.238746
C8	C12	1.530752
C8	N10	1.453955
C8	H11	1.092913
N10	C21	1.376593
N10	H13	1.010006
C12	S19	1.807075
C12	H15	1.089129
C12	H14	1.087414
O16	H17	0.968125
S19	H20	1.337980
C21	C23	1.521273
C21	O22	1.211258
C23	C26	1.534723
C23	H24	1.089460
C23	H25	1.085767
C26	C29	1.527323
C26	H28	1.090758
C26	H27	1.089913
C29	C34	1.527180
C29	N31	1.502995
C29	H30	1.091046
N31	H33	1.053458
N31	H32	1.030437
N31	H38	1.016878
C34	O36	1.322237
C34	O35	1.204232
O36	H37	0.968631

Total SCF energy

	Value	Units
Total Energy	-1406.22123621	Eh
Nuclear Repulsion	1901.52592681	Eh
Electronic Energy	-3307.74716302	Eh
One Electron Energy	-5686.13674101	Eh
Two Electron Energy	2378.38957799	Eh
Potential Energy	-2806.86769633	Eh
Kinetic Energy	1400.64646012	Eh
Virial Ratio	2.00398015
Dispersion correction	-0.083185531	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.24290	1.98586	0.74296
y	-7.30705	3.63580	-3.67125
z	-4.41972	3.55539	-0.86433
μ [Debye]			9.77094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22123621	Eh
Final Single Point Energy	-1406.30918743
Nuclear Repulsion	1901.52592681	Eh
Zero point vibrational energy	0.31063263	Eh
Dispersion correction	-0.083185531	Eh


Total enthalpy	-1405.97444245	Eh
Final Gibbs free energy	-1406.04039772	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License