/GSH GSH-H_tt_251_OptFreq

Title:	/GSH GSH-H_tt_251_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302234
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_tt_251_OptFreq
N	-1.859931	1.954100	-2.376528
H	-2.705876	2.044121	-1.840727
C	-1.869078	2.388412	-3.758457
H	-2.540954	3.234872	-3.879622
C	-2.327079	1.311897	-4.731786
O	-3.175182	1.465704	-5.557623
C	-0.746760	1.479325	-1.790096
C	-0.886774	1.101849	-0.307845
O	0.303602	1.339537	-2.397601
N	-0.019431	-0.030324	-0.012428
H	-1.897947	0.720110	-0.152844
C	-0.702447	2.318512	0.634769
H	-0.437889	-0.938232	-0.127913
H	-1.688411	2.674465	0.934321
H	-0.196550	1.988281	1.539381
O	-1.664575	0.126730	-4.584400
H	-2.085373	-0.489070	-5.201875
H	-0.858434	2.697375	-4.027901
S	0.114051	3.780256	-0.035796
H	1.341623	3.255935	-0.077787
C	1.322110	-0.007602	-0.005205
O	1.987445	1.033209	-0.007004
C	2.006795	-1.358612	-0.029898
H	2.494763	-1.493699	0.937638
H	1.283051	-2.159334	-0.157191
C	3.085976	-1.445523	-1.126048
H	3.316315	-2.499212	-1.284737
H	4.010062	-0.982620	-0.771342
C	2.771140	-0.838920	-2.496225
H	3.477710	-1.228979	-3.231696
N	2.965905	0.659352	-2.482968
H	2.658995	1.026780	-1.550745
H	3.939677	0.905040	-2.641530
C	1.374892	-1.131452	-3.058160
O	0.569673	-1.846976	-2.535175
O	1.213958	-0.499900	-4.222188
H	0.263958	-0.446237	-4.430991
H	2.374611	1.097252	-3.192516

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	1.448599
N1	C7	1.344791
N1	H2	1.005390
C3	C5	1.521847
C3	H18	1.090623
C3	H4	1.087471
C5	O16	1.365743
C5	O6	1.193709
C7	C8	1.535956
C7	O9	1.221419
C8	C12	1.550086
C8	N10	1.456493
C8	H11	1.091889
N10	C21	1.341753
N10	H13	1.006350
C12	S19	1.803614
C12	H14	1.090211
C12	H15	1.087799
O16	H17	0.968275
S19	H20	1.335518
C21	C23	1.514804
C21	O22	1.235298
C23	C26	1.540691
C23	H24	1.092011
C23	H25	1.086814
C26	C29	1.531168
C26	H28	1.092717
C26	H27	1.090183
C29	C34	1.533250
C29	N31	1.510936
C29	H30	1.091927
N31	H32	1.047968
N31	H38	1.022176
N31	H33	1.016728
C34	O36	1.334061
C34	O35	1.197441
O36	H37	0.974155

Total SCF energy

	Value	Units
Total Energy	-1406.23528677	Eh
Nuclear Repulsion	1966.34955609	Eh
Electronic Energy	-3372.58484286	Eh
One Electron Energy	-5816.62665623	Eh
Two Electron Energy	2444.04181337	Eh
Potential Energy	-2806.90941973	Eh
Kinetic Energy	1400.67413297	Eh
Virial Ratio	2.00397034
Dispersion correction	-0.084305854	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.21811	-6.44440	1.77372
y	-4.37354	3.07486	-1.29868
z	5.77486	-5.61739	0.15747
μ [Debye]			5.60202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23528677	Eh
Final Single Point Energy	-1406.32560477
Nuclear Repulsion	1966.34955609	Eh
Zero point vibrational energy	0.3114648	Eh
Dispersion correction	-0.084305854	Eh


Total enthalpy	-1405.98978003	Eh
Final Gibbs free energy	-1406.05422724	Eh

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