/GSH GSH-H_ct_042_OptFreq

Title:	/GSH GSH-H_ct_042_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303091
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_042_OptFreq
N	-0.306603	-2.117478	1.747047
H	-0.177469	-1.169921	2.055952
C	-0.174696	-3.212934	2.670826
H	-0.052745	-2.827351	3.683583
C	1.005421	-4.118942	2.370397
O	1.856595	-3.924790	1.531598
C	-0.612819	-2.362333	0.451205
C	-0.856832	-1.127100	-0.429047
O	-0.747730	-3.490481	0.017516
N	0.003489	0.012830	-0.137588
H	-1.860543	-0.804516	-0.131145
C	-0.998454	-1.508635	-1.904913
H	-0.423082	0.915941	-0.289529
H	-1.653115	-2.374192	-1.969128
H	-1.441712	-0.671061	-2.441695
O	1.003820	-5.172787	3.175055
H	1.773285	-5.724419	2.977420
H	-1.068282	-3.840864	2.665421
S	0.576273	-1.906882	-2.721024
H	0.048049	-2.404404	-3.842974
C	1.382923	0.106171	-0.209363
O	1.923200	1.177919	-0.354070
C	2.187460	-1.159723	0.005491
H	2.528494	-1.149133	1.044006
H	1.550227	-2.029262	-0.087043
C	3.371341	-1.247057	-0.952112
H	4.144152	-0.532141	-0.677786
H	3.049933	-0.986670	-1.959990
C	3.995616	-2.643522	-0.989603
H	4.608402	-2.732520	-1.889671
N	2.945290	-3.718342	-1.059898
H	2.534874	-3.877903	-0.121000
H	2.181038	-3.446835	-1.697217
C	4.897767	-3.022521	0.181191
O	4.879638	-4.114156	0.681975
O	5.711888	-2.028340	0.519726
H	6.306359	-2.336882	1.218491
H	3.351706	-4.603834	-1.354964

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	1.439024
N1	C7	1.353857
N1	H2	1.004969
C3	C5	1.517822
C3	H18	1.092164
C3	H4	1.090515
C5	O16	1.325921
C5	O6	1.210692
C7	C8	1.536290
C7	O9	1.216144
C8	C12	1.530949
C8	N10	1.457581
C8	H11	1.095555
N10	C21	1.384450
N10	H13	1.010276
C12	S19	1.817802
C12	H15	1.089102
C12	H14	1.087149
O16	H17	0.967178
S19	H20	1.336159
C21	C23	1.515233
C21	O22	1.208918
C23	C26	1.525190
C23	H24	1.093128
C23	H25	1.082001
C26	C29	1.530111
C26	H28	1.089460
C26	H27	1.087932
C29	C34	1.525869
C29	N31	1.504448
C29	H30	1.092497
N31	H32	1.037030
N31	H33	1.031491
N31	H38	1.018005
C34	O36	1.328832
C34	O35	1.201158
O36	H37	0.967919

Total SCF energy

	Value	Units
Total Energy	-1406.22614228	Eh
Nuclear Repulsion	1971.94417275	Eh
Electronic Energy	-3378.17031503	Eh
One Electron Energy	-5826.76875066	Eh
Two Electron Energy	2448.59843563	Eh
Potential Energy	-2806.90002797	Eh
Kinetic Energy	1400.67388568	Eh
Virial Ratio	2.00396399
Dispersion correction	-0.085399986	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.67521	2.98873	0.31353
y	0.64212	-1.91797	-1.27585
z	-3.64015	3.43706	-0.20309
μ [Debye]			3.37910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22614228	Eh
Final Single Point Energy	-1406.32411791
Nuclear Repulsion	1971.94417275	Eh
Zero point vibrational energy	0.31134985	Eh
Dispersion correction	-0.085399986	Eh


Total enthalpy	-1405.98359168	Eh
Final Gibbs free energy	-1406.04813122	Eh

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