/GSH GSH-H_cc_363_OptFreq

Title:	/GSH GSH-H_cc_363_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303150
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_363_OptFreq
N	-1.358553	-2.961179	-1.489266
H	-1.787019	-3.170653	-2.379341
C	-1.477683	-3.957845	-0.444606
H	-2.013369	-4.824619	-0.839788
C	-0.119431	-4.452249	0.020298
O	0.125608	-4.754079	1.169068
C	-1.261818	-1.587840	-1.284036
C	-1.007350	-1.056075	0.141566
O	-1.383469	-0.824085	-2.206348
N	-0.025104	0.006967	0.156844
H	-0.695149	-1.853898	0.818317
C	-2.321146	-0.442678	0.655570
H	-0.369844	0.954971	0.145402
H	-2.145115	0.031554	1.619595
H	-2.627449	0.331747	-0.050153
O	0.828477	-4.537582	-0.910138
H	0.496830	-4.155692	-1.738095
H	-2.041430	-3.608131	0.416642
S	-3.720239	-1.577833	0.781742
H	-3.444629	-2.043281	2.005920
C	1.338144	-0.076152	0.166662
O	2.033180	0.906683	0.302349
C	1.972124	-1.449853	0.012404
H	1.354063	-2.113435	-0.590914
H	2.906339	-1.279943	-0.521574
C	2.266847	-2.090641	1.371009
H	1.329691	-2.336734	1.877822
H	2.798516	-1.376230	2.002857
C	3.091577	-3.379385	1.216266
H	2.934922	-3.808797	0.225305
N	2.645539	-4.425576	2.189902
H	2.589858	-4.044054	3.134013
H	1.704965	-4.767870	1.894162
C	4.588700	-3.202809	1.430840
O	5.209225	-3.883551	2.203725
O	5.080526	-2.241112	0.664167
H	6.031908	-2.154664	0.824449
H	3.330685	-5.183108	2.225230

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	1.448741
N1	C7	1.391954
N1	H2	1.009800
C3	C5	1.518361
C3	H4	1.092898
C3	H18	1.087133
C5	O16	1.330986
C5	O6	1.212773
C7	C8	1.542682
C7	O9	1.203653
C8	C12	1.538348
C8	N10	1.447446
C8	H11	1.091780
N10	C21	1.365815
N10	H13	1.008805
C12	S19	1.806089
C12	H15	1.091605
C12	H14	1.088681
O16	H17	0.970228
S19	H20	1.338363
C21	C23	1.520783
C21	O22	1.211384
C23	C26	1.530777
C23	H25	1.089385
C23	H24	1.089189
C26	C29	1.537851
C26	H27	1.093473
C26	H28	1.091919
C29	C34	1.522694
C29	N31	1.497141
C29	H30	1.091302
N31	H33	1.043699
N31	H38	1.022021
N31	H32	1.019806
C34	O36	1.324591
C34	O35	1.202419
O36	H37	0.968654

Total SCF energy

	Value	Units
Total Energy	-1406.21412604	Eh
Nuclear Repulsion	1872.71125406	Eh
Electronic Energy	-3278.92538010	Eh
One Electron Energy	-5627.64891811	Eh
Two Electron Energy	2348.72353801	Eh
Potential Energy	-2806.83212036	Eh
Kinetic Energy	1400.61799432	Eh
Virial Ratio	2.00399547
Dispersion correction	-0.082045140	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12138	1.18828	1.06691
y	-3.99567	0.61935	-3.37632
z	4.48428	-3.03555	1.44873
μ [Debye]			9.72437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21412604	Eh
Final Single Point Energy	-1406.30211506
Nuclear Repulsion	1872.71125406	Eh
Zero point vibrational energy	0.3106128	Eh
Dispersion correction	-0.082045140	Eh


Total enthalpy	-1405.96623681	Eh
Final Gibbs free energy	-1406.03241069	Eh

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