/GSH GSH-H_cc_131_OptFreq

Title:	/GSH GSH-H_cc_131_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303374
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_131_OptFreq
N	-1.082338	-2.773307	-2.115004
H	-0.980489	-2.997746	-3.092771
C	-1.540340	-3.799313	-1.195235
H	-2.346326	-3.457687	-0.547840
C	-0.425843	-4.324947	-0.285324
O	-0.597416	-4.601468	0.861977
C	-0.557645	-1.564441	-1.754625
C	-0.884275	-1.070599	-0.330609
O	0.097691	-0.889913	-2.521429
N	-0.020057	0.044599	0.009546
H	-0.760497	-1.865626	0.405474
C	-2.342438	-0.597454	-0.275427
H	-0.399496	0.971002	-0.126076
H	-2.472784	0.282229	-0.908869
H	-2.993498	-1.369215	-0.683190
O	0.798098	-4.424516	-0.854464
H	0.758381	-4.178924	-1.785164
H	-1.931068	-4.634247	-1.778980
S	-2.948671	-0.294195	1.397125
H	-2.255256	0.824515	1.635254
C	1.312160	0.026524	0.080341
O	1.937849	1.102243	0.110841
C	2.044193	-1.292773	0.174243
H	2.450249	-1.348836	1.188953
H	1.367355	-2.135769	0.076246
C	3.167673	-1.455921	-0.860596
H	2.812215	-1.165913	-1.854291
H	3.427498	-2.513164	-0.912684
C	4.472304	-0.725789	-0.534905
H	4.737164	-0.905537	0.510004
N	4.327601	0.752490	-0.691938
H	4.324934	1.012860	-1.676743
H	3.356516	1.025022	-0.263573
C	5.625809	-1.272398	-1.374922
O	5.831200	-2.439425	-1.513074
O	6.369311	-0.287168	-1.909143
H	7.096290	-0.686608	-2.408487
H	5.093797	1.257288	-0.252941

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	1.452043
N1	C7	1.366211
N1	H2	1.008352
C3	C5	1.531774
C3	H18	1.091119
C3	H4	1.088780
C5	O16	1.353464
C5	O6	1.192561
C7	C8	1.542203
C7	O9	1.213442
C8	C12	1.533998
C8	N10	1.451291
C8	H11	1.090508
N10	C21	1.334219
N10	H13	1.010242
C12	S19	1.804692
C12	H14	1.091825
C12	H15	1.088928
O16	H17	0.963377
S19	H20	1.337551
C21	C23	1.511699
C21	O22	1.244825
C23	C26	1.536137
C23	H24	1.094377
C23	H25	1.085521
C26	C29	1.530108
C26	H27	1.094479
C26	H28	1.089947
C29	C34	1.528065
C29	N31	1.493622
C29	H30	1.092838
N31	H33	1.095799
N31	H32	1.018646
N31	H38	1.017151
C34	O36	1.344941
C34	O35	1.192989
O36	H37	0.968192

Total SCF energy

	Value	Units
Total Energy	-1406.22438323	Eh
Nuclear Repulsion	1822.53380279	Eh
Electronic Energy	-3228.75818602	Eh
One Electron Energy	-5528.27199504	Eh
Two Electron Energy	2299.51380901	Eh
Potential Energy	-2806.84119809	Eh
Kinetic Energy	1400.61681486	Eh
Virial Ratio	2.00400364
Dispersion correction	-0.080381730	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.92921	0.48272	2.41193
y	3.33132	-1.50836	1.82296
z	-2.13469	0.61199	-1.52270
μ [Debye]			8.60435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22438323	Eh
Final Single Point Energy	-1406.30912835
Nuclear Repulsion	1822.53380279	Eh
Zero point vibrational energy	0.3090463	Eh
Dispersion correction	-0.080381730	Eh


Total enthalpy	-1405.9761587	Eh
Final Gibbs free energy	-1406.04276987	Eh

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