/GSH GSH-H_ct_139_OptFreq

Title:	/GSH GSH-H_ct_139_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302994
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_139_OptFreq
N	-3.192255	-1.399503	-0.905364
H	-2.978170	-2.382601	-0.870498
C	-4.550679	-0.977311	-1.165246
H	-4.549950	-0.037933	-1.715947
C	-5.413903	-0.758500	0.068429
O	-6.481970	-0.223827	0.031188
C	-2.309168	-0.531440	-0.378129
C	-0.953370	-1.120310	0.046073
O	-2.537731	0.653459	-0.215402
N	-0.043587	0.013812	0.081604
H	-0.628067	-1.853510	-0.693322
C	-1.061585	-1.785539	1.429063
H	-0.517545	0.914426	0.089461
H	-0.056515	-2.002591	1.792780
H	-1.520586	-1.096507	2.137689
O	-4.871752	-1.256740	1.205144
H	-5.502917	-1.067228	1.912916
H	-5.046899	-1.725738	-1.783403
S	-1.934716	-3.367732	1.433928
H	-3.169783	-2.869479	1.563305
C	1.281989	0.022736	0.050309
O	1.907272	1.101801	0.053131
C	2.065781	-1.276611	-0.019638
H	1.418981	-2.141614	-0.149635
H	2.665621	-1.205000	-0.930937
C	2.980469	-1.550708	1.193170
H	3.676070	-2.344323	0.908974
H	2.398013	-1.941408	2.027574
C	3.769830	-0.353006	1.740797
H	3.109826	0.291546	2.324219
N	4.307609	0.502258	0.648119
H	4.869631	-0.034471	-0.009709
H	3.411026	0.911307	0.191677
C	4.935714	-0.778792	2.621136
O	6.067248	-0.443154	2.400780
O	4.530007	-1.542560	3.630365
H	5.295705	-1.782329	4.172737
H	4.915276	1.227883	1.026371

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	1.446064
N1	C7	1.345865
N1	H2	1.006742
C3	C5	1.521508
C3	H18	1.090181
C3	H4	1.088900
C5	O16	1.354360
C5	O6	1.195002
C7	C8	1.537824
C7	O9	1.217664
C8	C12	1.538474
C8	N10	1.454373
C8	H11	1.090921
N10	C21	1.325975
N10	H13	1.017744
C12	S19	1.807129
C12	H14	1.090673
C12	H15	1.089770
O16	H17	0.967070
S19	H20	1.338053
C21	C23	1.519054
C21	O22	1.247144
C23	C26	1.543595
C23	H25	1.093344
C23	H24	1.087879
C26	C29	1.535408
C26	H27	1.092910
C26	H28	1.090014
C29	C34	1.521702
C29	N31	1.488163
C29	H30	1.091528
N31	H33	1.086058
N31	H38	1.019247
N31	H32	1.018177
C34	O36	1.329091
C34	O35	1.200658
O36	H37	0.968478

Total SCF energy

	Value	Units
Total Energy	-1406.24037036	Eh
Nuclear Repulsion	1757.08151887	Eh
Electronic Energy	-3163.32188922	Eh
One Electron Energy	-5398.06171036	Eh
Two Electron Energy	2234.73982114	Eh
Potential Energy	-2806.87450211	Eh
Kinetic Energy	1400.63413175	Eh
Virial Ratio	2.00400264
Dispersion correction	-0.078271295	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.23261	-5.57382	4.65879
y	-2.68076	1.77043	-0.91033
z	-1.68920	1.97412	0.28492
μ [Debye]			12.08736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24037036	Eh
Final Single Point Energy	-1406.32391824
Nuclear Repulsion	1757.08151887	Eh
Zero point vibrational energy	0.31007093	Eh
Dispersion correction	-0.078271295	Eh


Total enthalpy	-1405.9899558	Eh
Final Gibbs free energy	-1406.05633388	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License