/GSH GSH-H_ct_257_OptFreq

Title:	/GSH GSH-H_ct_257_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302883
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_257_OptFreq
N	-0.932342	-1.515360	-2.562166
H	-0.434014	-0.643657	-2.588479
C	-1.104163	-2.254751	-3.785151
H	-2.069528	-2.760283	-3.786313
C	-0.018624	-3.297823	-3.987976
O	1.012489	-3.359490	-3.366786
C	-1.218152	-2.116793	-1.387051
C	-1.005426	-1.308581	-0.099399
O	-1.674076	-3.238452	-1.299361
N	-0.191935	-0.106327	-0.234530
H	-0.534875	-1.995704	0.604010
C	-2.370312	-0.933396	0.485953
H	-0.698211	0.772825	-0.235646
H	-2.234382	-0.507892	1.478951
H	-2.962685	-1.842498	0.561463
O	-0.341047	-4.133521	-4.976689
H	0.373728	-4.776067	-5.077990
H	-1.080177	-1.569865	-4.633655
S	-3.201613	0.284855	-0.581337
H	-3.863358	0.917260	0.392038
C	1.132113	-0.012638	-0.295707
O	1.681004	1.110118	-0.298219
C	1.995759	-1.252257	-0.369078
H	1.416468	-2.168371	-0.278705
H	2.652926	-1.205312	0.504108
C	2.824569	-1.366884	-1.668049
H	2.204480	-1.807277	-2.448161
H	3.631607	-2.078824	-1.484206
C	3.423204	-0.087979	-2.241165
H	4.198663	-0.344977	-2.966800
N	4.043100	0.765843	-1.175403
H	3.184877	1.044308	-0.570515
H	4.736761	0.251686	-0.638122
C	2.403868	0.774130	-2.991375
O	1.345213	0.382031	-3.389681
O	2.885804	2.006383	-3.190351
H	2.233318	2.530676	-3.676002
H	4.471833	1.601649	-1.568890

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	1.439414
N1	C7	1.350668
N1	H2	1.004435
C3	C5	1.519056
C3	H18	1.090689
C3	H4	1.089722
C5	O16	1.334129
C5	O6	1.205352
C7	C8	1.535092
C7	O9	1.213950
C8	C12	1.531768
C8	N10	1.457890
C8	H11	1.090110
N10	C21	1.328768
N10	H13	1.014507
C12	S19	1.820523
C12	H14	1.088841
C12	H15	1.087692
O16	H17	0.966453
S19	H20	1.336152
C21	C23	1.512588
C21	O22	1.249747
C23	C26	1.545118
C23	H25	1.093858
C23	H24	1.087663
C26	C29	1.523950
C26	H28	1.091772
C26	H27	1.089510
C29	C34	1.531370
C29	N31	1.499711
C29	H30	1.092671
N31	H32	1.086268
N31	H38	1.018438
N31	H33	1.016953
C34	O36	1.338021
C34	O35	1.197138
O36	H37	0.967718

Total SCF energy

	Value	Units
Total Energy	-1406.24562783	Eh
Nuclear Repulsion	1932.61488548	Eh
Electronic Energy	-3338.86051331	Eh
One Electron Energy	-5749.49524473	Eh
Two Electron Energy	2410.63473142	Eh
Potential Energy	-2807.74670490	Eh
Kinetic Energy	1401.50107708	Eh
Virial Ratio	2.00338534
Dispersion correction	-0.082974443	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.69300	-4.46641	4.22658
y	1.36694	0.81947	2.18641
z	5.86118	-5.19700	0.66418
μ [Debye]			12.21268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24562783	Eh
Final Single Point Energy	-1406.33074181
Nuclear Repulsion	1932.61488548	Eh
Zero point vibrational energy	0.31021598	Eh
Dispersion correction	-0.082974443	Eh


Total enthalpy	-1405.99632232	Eh
Final Gibbs free energy	-1406.06650069	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License