/GSH GSH-H_cc_353_OptFreq

Title:	/GSH GSH-H_cc_353_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303158
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_353_OptFreq
N	-1.143975	-2.447242	-2.569424
H	-0.972324	-2.487905	-3.563967
C	-1.338414	-3.721038	-1.921672
H	-1.829725	-3.619498	-0.953722
C	-0.015990	-4.450840	-1.713290
O	1.071134	-3.965645	-1.933662
C	-0.556409	-1.368449	-1.986255
C	-0.786314	-1.133555	-0.482428
O	0.108243	-0.583491	-2.650220
N	0.016559	-0.034176	-0.011079
H	-0.512386	-2.040031	0.063082
C	-2.272069	-0.862957	-0.192349
H	-0.375758	0.878641	-0.202740
H	-2.877052	-1.696873	-0.545095
H	-2.415068	-0.782019	0.883315
O	-0.205812	-5.676985	-1.249732
H	0.648514	-6.115140	-1.128461
H	-1.992295	-4.348672	-2.527860
S	-2.926022	0.613349	-1.010954
H	-2.705675	1.473394	-0.010757
C	1.387130	-0.008937	-0.025266
O	2.001544	1.037453	-0.018773
C	2.121611	-1.342004	0.008116
H	2.202264	-1.639316	1.057236
H	1.558790	-2.131794	-0.486419
C	3.524934	-1.228562	-0.584019
H	4.022749	-2.201539	-0.537544
H	4.116842	-0.524339	-0.002493
C	3.520269	-0.717585	-2.022726
H	3.124929	0.299799	-2.039063
N	2.657105	-1.550473	-2.924520
H	3.153285	-1.637611	-3.820401
H	2.495569	-2.491069	-2.555170
C	4.897481	-0.702698	-2.672624
O	5.105484	-1.209610	-3.746765
O	5.792309	-0.065566	-1.935478
H	6.639196	-0.054104	-2.404579
H	1.720016	-1.122847	-3.046408

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	1.442202
N1	C7	1.359821
N1	H2	1.010066
C3	C5	1.524742
C3	H18	1.090389
C3	H4	1.090240
C5	O16	1.324519
C5	O6	1.210709
C7	C8	1.539327
C7	O9	1.224243
C8	C12	1.537803
C8	N10	1.440628
C8	H11	1.092848
N10	C21	1.370877
N10	H13	1.011870
C12	S19	1.810317
C12	H14	1.088967
C12	H15	1.088142
O16	H17	0.967760
S19	H20	1.337395
C21	C23	1.522381
C21	O22	1.213457
C23	C26	1.527353
C23	H24	1.093413
C23	H25	1.088623
C26	C29	1.526760
C26	H27	1.093921
C26	H28	1.088328
C29	C34	1.522925
C29	N31	1.500662
C29	H30	1.091618
N31	H38	1.037235
N31	H32	1.027809
N31	H33	1.023345
C34	O36	1.322890
C34	O35	1.205821
O36	H37	0.968197

Total SCF energy

	Value	Units
Total Energy	-1406.24289798	Eh
Nuclear Repulsion	1884.32048271	Eh
Electronic Energy	-3290.56338069	Eh
One Electron Energy	-5651.79247945	Eh
Two Electron Energy	2361.22909876	Eh
Potential Energy	-2806.91182037	Eh
Kinetic Energy	1400.66892239	Eh
Virial Ratio	2.00397951
Dispersion correction	-0.082816908	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.73236	1.21462	0.48226
y	-5.38634	2.65846	-2.72788
z	4.40560	-4.64786	-0.24226
μ [Debye]			7.06812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24289798	Eh
Final Single Point Energy	-1406.33071515
Nuclear Repulsion	1884.32048271	Eh
Zero point vibrational energy	0.31111566	Eh
Dispersion correction	-0.082816908	Eh


Total enthalpy	-1405.99542241	Eh
Final Gibbs free energy	-1406.06113482	Eh

Report data

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