/GSH GSH-H_ct_113_OptFreq

Title:	/GSH GSH-H_ct_113_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303020
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_ct_113_OptFreq
N	-1.414980	-2.526881	2.283629
H	-2.353161	-2.437443	1.934540
C	-1.153855	-3.364680	3.441111
H	-0.622051	-2.806366	4.209144
C	-0.308136	-4.607180	3.137193
O	0.329652	-5.143586	3.990821
C	-0.393843	-1.884612	1.674672
C	-0.731339	-1.201037	0.336570
O	0.738541	-1.884098	2.114247
N	0.150165	-0.066096	0.102397
H	-1.736049	-0.777583	0.400427
C	-0.732900	-2.188433	-0.843476
H	-0.269254	0.846083	0.210184
H	0.220716	-2.703754	-0.929134
H	-0.912797	-1.618334	-1.753611
O	-0.343870	-5.081091	1.877637
H	-0.946129	-4.578221	1.312735
H	-2.106886	-3.697548	3.852937
S	-2.058622	-3.411149	-0.631829
H	-1.939785	-3.981100	-1.835204
C	1.489073	0.007253	0.029461
O	2.016932	1.133265	0.024482
C	2.391958	-1.200005	-0.087088
H	3.056512	-1.138466	0.777723
H	1.865544	-2.136693	0.041458
C	3.199914	-1.262554	-1.396220
H	2.558693	-1.574670	-2.220247
H	3.942148	-2.053156	-1.271140
C	3.924776	0.005655	-1.862200
H	4.766688	-0.283366	-2.496511
N	4.457219	0.816767	-0.725848
H	3.573933	1.069683	-0.166425
H	5.141950	0.316185	-0.165875
C	3.125206	1.011976	-2.694062
O	3.419812	2.174937	-2.718969
O	2.152211	0.448672	-3.405436
H	1.749366	1.133034	-3.959642
H	4.858398	1.683296	-1.089643

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	1.452535
N1	C7	1.351317
N1	H2	1.005010
C3	C5	1.533432
C3	H18	1.090261
C3	H4	1.088304
C5	O16	1.346235
C5	O6	1.192973
C7	C8	1.540031
C7	O9	1.214710
C8	C12	1.538656
C8	N10	1.456014
C8	H11	1.092169
N10	C21	1.342898
N10	H13	1.009753
C12	S19	1.815866
C12	H15	1.088908
C12	H14	1.087325
O16	H17	0.966803
S19	H20	1.336816
C21	C23	1.512037
C21	O22	1.243609
C23	C26	1.539653
C23	H24	1.092391
C23	H25	1.082137
C26	C29	1.533270
C26	H28	1.091608
C26	H27	1.089771
C29	C34	1.531009
C29	N31	1.494220
C29	H30	1.093023
N31	H32	1.075693
N31	H38	1.021843
N31	H33	1.016370
C34	O36	1.330445
C34	O35	1.199955
O36	H37	0.968390

Total SCF energy

	Value	Units
Total Energy	-1406.21925274	Eh
Nuclear Repulsion	1865.08183808	Eh
Electronic Energy	-3271.30109082	Eh
One Electron Energy	-5613.89455163	Eh
Two Electron Energy	2342.59346081	Eh
Potential Energy	-2806.84973078	Eh
Kinetic Energy	1400.63047805	Eh
Virial Ratio	2.00399018
Dispersion correction	-0.081553929	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.31234	-3.86017	1.45217
y	2.56867	0.05989	2.62856
z	-5.69312	2.60343	-3.08969
μ [Debye]			10.95167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21925274	Eh
Final Single Point Energy	-1406.30730045
Nuclear Repulsion	1865.08183808	Eh
Zero point vibrational energy	0.31036065	Eh
Dispersion correction	-0.081553929	Eh


Total enthalpy	-1405.97286837	Eh
Final Gibbs free energy	-1406.03827756	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License