/GSH GSH-H_tt_277_OptFreq

Title:	/GSH GSH-H_tt_277_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302211
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_277_OptFreq
N	-1.854478	1.914831	2.257048
H	-2.385807	2.546911	1.674104
C	-2.113274	2.021385	3.675164
H	-2.363422	1.048777	4.102800
C	-3.275546	2.974568	3.865410
O	-3.831724	3.533673	2.957452
C	-1.032969	1.005714	1.733195
C	-0.963879	1.004784	0.190603
O	-0.384274	0.219371	2.427795
N	0.074370	0.101339	-0.252413
H	-0.703731	2.014928	-0.130579
C	-2.302855	0.604251	-0.433247
H	-0.196474	-0.831883	-0.514273
H	-2.536376	-0.437179	-0.199601
H	-3.105244	1.205308	-0.006696
O	-3.587483	3.110858	5.153273
H	-4.328799	3.728254	5.225206
H	-1.247963	2.406937	4.220053
S	-2.397293	0.906502	-2.210763
H	-1.495253	-0.004160	-2.592359
C	1.360441	0.318901	0.072701
O	1.735270	1.399808	0.532585
C	2.299906	-0.860663	-0.045043
H	1.961506	-1.547620	-0.822381
H	3.284763	-0.493912	-0.333153
C	2.369232	-1.634056	1.284014
H	2.937510	-2.549069	1.119139
H	1.365755	-1.924852	1.603261
C	3.056875	-0.921630	2.449310
H	3.059628	-1.594718	3.310452
N	2.337488	0.320312	2.874170
H	2.359514	1.010396	2.092767
H	1.325520	0.145610	3.008330
C	4.521264	-0.604373	2.150626
O	5.206908	-1.276054	1.441224
O	4.933926	0.486490	2.818217
H	5.872156	0.630420	2.628736
H	2.756857	0.723980	3.707863

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	1.445470
N1	C7	1.332589
N1	H2	1.010772
C3	C5	1.515133
C3	H18	1.092848
C3	H4	1.091519
C5	O16	1.332093
C5	O6	1.202630
C7	C8	1.544139
C7	O9	1.233535
C8	C12	1.530514
C8	N10	1.445834
C8	H11	1.091433
N10	C21	1.344251
N10	H13	1.006395
C12	S19	1.805502
C12	H14	1.092565
C12	H15	1.089515
O16	H17	0.967420
S19	H20	1.337384
C21	C23	1.512557
C21	O22	1.233025
C23	C26	1.539265
C23	H24	1.091182
C23	H25	1.089705
C26	C29	1.529156
C26	H28	1.092450
C26	H27	1.089666
C29	C34	1.527841
C29	N31	1.496811
C29	H30	1.092987
N31	H32	1.042733
N31	H33	1.035664
N31	H38	1.016790
C34	O36	1.343856
C34	O35	1.193530
O36	H37	0.967933

Total SCF energy

	Value	Units
Total Energy	-1406.25376389	Eh
Nuclear Repulsion	1797.83619950	Eh
Electronic Energy	-3204.08996339	Eh
One Electron Energy	-5479.57547540	Eh
Two Electron Energy	2275.48551201	Eh
Potential Energy	-2806.91659489	Eh
Kinetic Energy	1400.66283101	Eh
Virial Ratio	2.00399163
Dispersion correction	-0.078596502	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.54773	-2.22103	1.32670
y	-7.09904	6.08586	-1.01318
z	1.88743	0.13362	2.02105
μ [Debye]			6.66286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25376389	Eh
Final Single Point Energy	-1406.33806242
Nuclear Repulsion	1797.8361995	Eh
Zero point vibrational energy	0.31050983	Eh
Dispersion correction	-0.078596502	Eh


Total enthalpy	-1406.00250529	Eh
Final Gibbs free energy	-1406.06870472	Eh

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