/GSH GSH-H_tc_298_OptFreq

Title:	/GSH GSH-H_tc_298_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302555
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_tc_298_OptFreq
N	-1.364636	1.598852	-3.039541
H	-1.121267	1.551596	-4.016717
C	-2.451471	2.476978	-2.670577
H	-3.303939	2.283615	-3.327026
C	-2.112469	3.954913	-2.790338
O	-2.344990	4.776135	-1.945744
C	-0.491467	0.963576	-2.224141
C	-0.712192	1.065785	-0.696500
O	0.406929	0.272731	-2.678583
N	0.036979	-0.011311	-0.067182
H	-1.762068	0.843889	-0.490398
C	-0.415130	2.461913	-0.104426
H	-0.367907	-0.920749	-0.213197
H	-1.327928	3.053377	-0.102247
H	-0.107357	2.325428	0.929477
O	-1.551794	4.233351	-3.976667
H	-1.370283	5.182166	-4.006167
H	-2.778921	2.291957	-1.652491
S	0.844105	3.438754	-0.974691
H	0.053864	4.494538	-1.196745
C	1.399812	0.004908	-0.039155
O	2.069929	1.015643	-0.013539
C	2.090640	-1.355275	-0.082209
H	2.688020	-1.470720	0.824696
H	1.389083	-2.186294	-0.140573
C	2.994294	-1.292658	-1.315135
H	3.624630	-0.405098	-1.202471
H	2.378199	-1.141700	-2.207771
C	3.893654	-2.511661	-1.496211
H	4.471668	-2.722472	-0.595669
N	4.885022	-2.186537	-2.595167
H	4.383582	-2.003752	-3.467379
H	5.415760	-1.349629	-2.348551
C	3.106316	-3.760190	-1.870169
O	2.424945	-4.352960	-1.094055
O	3.259171	-4.069305	-3.173369
H	2.712270	-4.841364	-3.380130
H	5.534532	-2.953345	-2.773833

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	1.445147
N1	C7	1.353099
N1	H2	1.008134
C3	C5	1.521038
C3	H4	1.093168
C3	H18	1.085337
C5	O16	1.341365
C5	O6	1.200754
C7	C8	1.546885
C7	O9	1.221024
C8	C12	1.545306
C8	N10	1.455141
C8	H11	1.092683
N10	C21	1.363218
N10	H13	1.006146
C12	S19	1.815834
C12	H14	1.087674
C12	H15	1.087340
O16	H17	0.966471
S19	H20	1.337336
C21	C23	1.526170
C21	O22	1.212971
C23	C26	1.529908
C23	H24	1.092093
C23	H25	1.089119
C26	C29	1.525649
C26	H28	1.095062
C26	H27	1.094431
C29	C34	1.522685
C29	N31	1.515328
C29	H30	1.090650
N31	H32	1.022549
N31	H33	1.021233
N31	H38	1.020676
C34	O36	1.348053
C34	O35	1.190796
O36	H37	0.968466

Total SCF energy

	Value	Units
Total Energy	-1406.20061295	Eh
Nuclear Repulsion	1819.13032996	Eh
Electronic Energy	-3225.33094291	Eh
One Electron Energy	-5525.10819718	Eh
Two Electron Energy	2299.77725427	Eh
Potential Energy	-2806.83083711	Eh
Kinetic Energy	1400.63022416	Eh
Virial Ratio	2.00397706
Dispersion correction	-0.079900914	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.35549	-1.24082	4.11467
y	-6.86384	2.16913	-4.69471
z	0.11709	-2.38889	-2.27180
μ [Debye]			16.88564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20061295	Eh
Final Single Point Energy	-1406.28513133
Nuclear Repulsion	1819.13032996	Eh
Zero point vibrational energy	0.31093518	Eh
Dispersion correction	-0.079900914	Eh


Total enthalpy	-1405.94934614	Eh
Final Gibbs free energy	-1406.01632471	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License