/GSH GSH-H_cc_202_OptFreq

Title:	/GSH GSH-H_cc_202_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303305
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_cc_202_OptFreq
N	-1.356781	-0.752984	2.522671
H	-1.997618	-0.694983	3.302286
C	0.041385	-0.810459	2.841728
H	0.550330	-1.572471	2.252095
C	0.233874	-1.174620	4.293514
O	-0.608143	-1.197880	5.136151
C	-1.947748	-0.858054	1.297606
C	-1.069306	-0.992706	0.036474
O	-3.153957	-0.871311	1.181337
N	0.003036	0.010129	0.013854
H	-1.749541	-0.738628	-0.776526
C	-0.661876	-2.453488	-0.177059
H	-0.348133	0.957873	-0.021084
H	0.014740	-2.523577	-1.027091
H	-0.161460	-2.874174	0.695686
O	1.544415	-1.469494	4.542010
H	1.618441	-1.635967	5.492512
H	0.563113	0.139090	2.683424
S	-2.054154	-3.508568	-0.644123
H	-2.903045	-3.105430	0.309019
C	1.357097	0.020932	0.002708
O	1.956242	1.087245	0.002687
C	2.173924	-1.267032	-0.029203
H	1.819620	-1.984465	0.712787
H	2.007411	-1.750574	-0.992983
C	3.677185	-1.001050	0.087019
H	3.962934	-0.231102	-0.629079
H	4.215881	-1.911924	-0.189018
C	4.220764	-0.544475	1.445533
H	5.309613	-0.540229	1.398568
N	3.816554	-1.485238	2.556010
H	3.016182	-1.072724	3.071365
H	3.561499	-2.407651	2.207799
C	3.751249	0.832528	1.914951
O	2.944968	0.944874	2.805243
O	4.393297	1.797921	1.295679
H	4.000862	2.652444	1.526638
H	4.566648	-1.602682	3.236118

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	1.435259
N1	C7	1.364209
N1	H2	1.010859
C3	C5	1.509088
C3	H18	1.094945
C3	H4	1.089658
C5	O16	1.366096
C5	O6	1.191457
C7	C8	1.542804
C7	O9	1.211872
C8	C12	1.531496
C8	N10	1.468369
C8	H11	1.090066
N10	C21	1.354150
N10	H13	1.011315
C12	S19	1.808253
C12	H15	1.090448
C12	H14	1.088704
O16	H17	0.967805
S19	H20	1.338513
C21	C23	1.525476
C21	O22	1.223110
C23	C26	1.531028
C23	H24	1.091234
C23	H25	1.091060
C26	C29	1.532808
C26	H28	1.093655
C26	H27	1.089619
C29	C34	1.528704
C29	N31	1.510490
C29	H30	1.089870
N31	H32	1.037475
N31	H38	1.019304
N31	H33	1.018405
C34	O36	1.314423
C34	O35	1.206371
O36	H37	0.968275

Total SCF energy

	Value	Units
Total Energy	-1406.19301617	Eh
Nuclear Repulsion	1896.12273722	Eh
Electronic Energy	-3302.31575339	Eh
One Electron Energy	-5675.09384238	Eh
Two Electron Energy	2372.77808900	Eh
Potential Energy	-2806.80062839	Eh
Kinetic Energy	1400.60761223	Eh
Virial Ratio	2.00398784
Dispersion correction	-0.082948713	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.64974	-6.92456	5.72518
y	-5.25284	4.30398	-0.94886
z	-2.90610	3.97551	1.06942
μ [Debye]			14.99912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.19301617	Eh
Final Single Point Energy	-1406.28108768
Nuclear Repulsion	1896.12273722	Eh
Zero point vibrational energy	0.31012727	Eh
Dispersion correction	-0.082948713	Eh


Total enthalpy	-1405.94631994	Eh
Final Gibbs free energy	-1406.01241913	Eh

Report data

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