/GSH GSH-H_cc_012_OptFreq

Title:	/GSH GSH-H_cc_012_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303493
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_012_OptFreq
N	-1.281781	-2.466234	2.519933
H	-0.970999	-2.594012	3.472160
C	-2.003343	-3.573689	1.953763
H	-2.711219	-3.955499	2.692920
C	-1.048430	-4.698183	1.548668
O	0.151614	-4.611742	1.664346
C	-0.487341	-1.591411	1.849163
C	-0.847439	-1.152677	0.405081
O	0.462556	-1.079745	2.431714
N	-0.012997	-0.041138	0.009542
H	-1.865280	-0.764743	0.474271
C	-0.846374	-2.263720	-0.686057
H	-0.393401	0.884778	0.132452
H	-0.229666	-1.910534	-1.508265
H	-0.400909	-3.195790	-0.344651
O	-1.595232	-5.788585	1.029050
H	-2.556310	-5.728249	0.970354
H	-2.588532	-3.265359	1.083875
S	-2.465181	-2.723881	-1.347456
H	-2.789885	-1.525715	-1.847407
C	1.363557	-0.036273	-0.003128
O	1.986077	0.999700	-0.047606
C	2.098585	-1.370018	-0.009163
H	1.444768	-2.202108	0.241935
H	2.442338	-1.544537	-1.031511
C	3.299172	-1.312773	0.947877
H	3.124278	-0.565101	1.724725
H	4.197601	-1.003108	0.418780
C	3.563180	-2.663669	1.607967
H	3.653821	-3.454538	0.860464
N	2.446708	-3.031745	2.543806
H	1.822415	-2.221722	2.714119
H	1.840287	-3.781649	2.194277
C	4.828656	-2.679572	2.461526
O	4.810796	-2.973980	3.629713
O	5.903124	-2.353740	1.762411
H	6.680639	-2.384881	2.338853
H	2.886363	-3.312968	3.431066

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	1.437935
N1	C7	1.358817
N1	H2	1.009777
C3	C5	1.529852
C3	H18	1.092803
C3	H4	1.092346
C5	O16	1.325885
C5	O6	1.208701
C7	C8	1.551622
C7	O9	1.226162
C8	C12	1.557241
C8	N10	1.445083
C8	H11	1.091458
N10	C21	1.376621
N10	H13	1.008531
C12	S19	1.808240
C12	H15	1.088003
C12	H14	1.086782
O16	H17	0.964757
S19	H20	1.338277
C21	C23	1.522885
C21	O22	1.209442
C23	C26	1.536428
C23	H25	1.092620
C23	H24	1.087612
C26	C29	1.526545
C26	H27	1.092288
C26	H28	1.087663
C29	C34	1.526514
C29	N31	1.502593
C29	H30	1.091994
N31	H32	1.036767
N31	H38	1.029375
N31	H33	1.025804
C34	O36	1.322653
C34	O35	1.204847
O36	H37	0.968393

Total SCF energy

	Value	Units
Total Energy	-1406.21911782	Eh
Nuclear Repulsion	1890.86003615	Eh
Electronic Energy	-3297.07915397	Eh
One Electron Energy	-5664.42853701	Eh
Two Electron Energy	2367.34938303	Eh
Potential Energy	-2806.86099631	Eh
Kinetic Energy	1400.64187849	Eh
Virial Ratio	2.00398192
Dispersion correction	-0.084073155	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16629	0.38017	-0.78612
y	-0.63278	-1.17472	-1.80750
z	-1.27971	2.25237	0.97266
μ [Debye]			5.58682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21911782	Eh
Final Single Point Energy	-1406.30838275
Nuclear Repulsion	1890.86003615	Eh
Zero point vibrational energy	0.31139523	Eh
Dispersion correction	-0.084073155	Eh


Total enthalpy	-1405.97304153	Eh
Final Gibbs free energy	-1406.03822741	Eh

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