/GSH GSH-H_cc_122_OptFreq

Title:	/GSH GSH-H_cc_122_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303383
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_122_OptFreq
N	-0.742338	-1.334658	2.732629
H	-0.461617	-1.904724	3.514628
C	-1.529267	-0.148374	3.000487
H	-2.504658	-0.183133	2.516087
C	-0.860634	1.151839	2.582359
O	-1.391515	1.990130	1.906636
C	-0.512127	-1.905845	1.521794
C	-0.915007	-1.096606	0.275310
O	0.044237	-2.984278	1.426256
N	0.042505	-0.005073	0.045246
H	-1.860741	-0.594670	0.478912
C	-1.136994	-1.996410	-0.935845
H	-0.348708	0.926232	-0.004335
H	-1.365341	-1.370499	-1.798891
H	-0.257575	-2.590691	-1.170916
O	0.396914	1.276035	3.050775
H	0.705359	2.149352	2.770157
H	-1.699844	-0.097055	4.076657
S	-2.561390	-3.081127	-0.698456
H	-1.943018	-3.966477	0.090350
C	1.379313	-0.021491	0.013623
O	2.001912	1.054921	-0.040400
C	2.159807	-1.321501	0.014686
H	1.527083	-2.184810	-0.161722
H	2.841798	-1.238008	-0.835361
C	2.948683	-1.592421	1.311159
H	3.691150	-2.365142	1.095750
H	2.284123	-2.009448	2.065982
C	3.638437	-0.375971	1.932950
H	2.892407	0.278294	2.388975
N	4.333211	0.443097	0.896609
H	4.961758	-0.127593	0.333534
H	3.540624	0.853287	0.305865
C	4.668376	-0.748428	2.987736
O	5.812054	-0.384579	2.928372
O	4.137954	-1.495955	3.949060
H	4.824369	-1.704576	4.599583
H	4.907327	1.164063	1.332721

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	1.448542
N1	C7	1.358445
N1	H2	1.007622
C3	C5	1.520676
C3	H18	1.090813
C3	H4	1.089605
C5	O16	1.347689
C5	O6	1.200487
C7	C8	1.539773
C7	O9	1.217245
C8	C12	1.525065
C8	N10	1.470103
C8	H11	1.089865
N10	C21	1.337283
N10	H13	1.011353
C12	S19	1.806064
C12	H14	1.090301
C12	H15	1.087109
O16	H17	0.967764
S19	H20	1.337327
C21	C23	1.516311
C21	O22	1.244673
C23	C26	1.541611
C23	H25	1.093006
C23	H24	1.084787
C26	C29	1.530404
C26	H27	1.093049
C26	H28	1.088719
C29	C34	1.520550
C29	N31	1.492510
C29	H30	1.092054
N31	H33	1.070247
N31	H38	1.019605
N31	H32	1.018731
C34	O36	1.328265
C34	O35	1.201628
O36	H37	0.968436

Total SCF energy

	Value	Units
Total Energy	-1406.22929442	Eh
Nuclear Repulsion	1909.38760091	Eh
Electronic Energy	-3315.61689532	Eh
One Electron Energy	-5701.63245062	Eh
Two Electron Energy	2386.01555530	Eh
Potential Energy	-2806.86891686	Eh
Kinetic Energy	1400.63962245	Eh
Virial Ratio	2.00399080
Dispersion correction	-0.083008793	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.97361	-2.13825	2.83536
y	-1.20694	1.91978	0.71284
z	-2.33111	3.15295	0.82183
μ [Debye]			7.71920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22929442	Eh
Final Single Point Energy	-1406.31817893
Nuclear Repulsion	1909.38760091	Eh
Zero point vibrational energy	0.31109853	Eh
Dispersion correction	-0.083008793	Eh


Total enthalpy	-1405.98337191	Eh
Final Gibbs free energy	-1406.0488856	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License