/GSH GSH-H_tt_274_OptFreq

Title:	/GSH GSH-H_tt_274_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302214
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_274_OptFreq
N	-2.765540	2.116688	1.072006
H	-2.452539	3.031269	0.797044
C	-4.063723	1.987914	1.696713
H	-4.067475	1.123126	2.358261
C	-5.228879	1.813931	0.732853
O	-6.343548	1.576841	1.096782
C	-2.147779	1.033586	0.557843
C	-0.934451	1.308317	-0.337886
O	-2.527397	-0.110272	0.731411
N	-0.130852	0.103532	-0.312063
H	-0.333588	2.137479	0.035532
C	-1.452760	1.608068	-1.754675
H	-0.662294	-0.749654	-0.197281
H	-2.104492	0.792283	-2.073134
H	-2.058644	2.513524	-1.746673
O	-4.881065	1.977926	-0.560708
H	-5.686424	1.853871	-1.081003
H	-4.266681	2.871075	2.302395
S	-0.170602	1.720752	-3.019336
H	0.409525	2.838350	-2.566370
C	1.191627	0.077143	-0.364602
O	1.867481	1.127770	-0.359790
C	1.817284	-1.298096	-0.468166
H	1.223801	-1.996866	0.124447
H	1.705542	-1.620638	-1.506841
C	3.280614	-1.422004	-0.031436
H	3.524867	-2.483942	-0.016126
H	3.408791	-1.057943	0.991584
C	4.332643	-0.750396	-0.920571
H	5.320382	-1.124942	-0.640820
N	4.333665	0.732498	-0.731319
H	4.737874	1.205556	-1.537427
H	3.270083	1.022995	-0.587821
C	4.162040	-1.113325	-2.393539
O	3.822772	-2.197936	-2.758931
O	4.476439	-0.090148	-3.206404
H	4.389852	-0.383139	-4.124919
H	4.857499	0.992715	0.100148

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	1.446416
N1	C7	1.348741
N1	H2	1.005004
C3	C5	1.522132
C3	H18	1.089961
C3	H4	1.088815
C5	O16	1.349507
C5	O6	1.196304
C7	C8	1.532962
C7	O9	1.217640
C8	C12	1.538111
C8	N10	1.448428
C8	H11	1.089948
N10	C21	1.323785
N10	H13	1.011698
C12	S19	1.804437
C12	H14	1.091639
C12	H15	1.089500
O16	H17	0.966799
S19	H20	1.338189
C21	C23	1.514416
C21	O22	1.249247
C23	C26	1.532130
C23	H25	1.093328
C23	H24	1.091646
C26	C29	1.532444
C26	H28	1.093407
C26	H27	1.089773
C29	C34	1.526584
C29	N31	1.494922
C29	H30	1.092783
N31	H33	1.111839
N31	H32	1.018322
N31	H38	1.016589
C34	O36	1.344056
C34	O35	1.193732
O36	H37	0.967993

Total SCF energy

	Value	Units
Total Energy	-1406.24713390	Eh
Nuclear Repulsion	1803.12230020	Eh
Electronic Energy	-3209.36943410	Eh
One Electron Energy	-5490.99702368	Eh
Two Electron Energy	2281.62758958	Eh
Potential Energy	-2806.89867981	Eh
Kinetic Energy	1400.65154591	Eh
Virial Ratio	2.00399499
Dispersion correction	-0.076813759	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.57753	-6.27242	5.30511
y	0.21370	0.65243	0.86613
z	3.66782	-3.61278	0.05504
μ [Debye]			13.66375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2471339	Eh
Final Single Point Energy	-1406.32996016
Nuclear Repulsion	1803.1223002	Eh
Zero point vibrational energy	0.30879489	Eh
Dispersion correction	-0.076813759	Eh


Total enthalpy	-1405.99688874	Eh
Final Gibbs free energy	-1406.06339874	Eh

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