/GSH GSH-H_cc_325_OptFreq

Title:	/GSH GSH-H_cc_325_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303185
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_325_OptFreq
N	-1.082769	-1.194256	-2.613702
H	-1.180190	-1.809710	-3.406388
C	-1.087471	0.225809	-2.870569
H	-1.648640	0.406347	-3.790214
C	0.262633	0.889269	-3.070744
O	0.415521	2.077210	-3.058336
C	-1.022417	-1.876430	-1.442010
C	-0.804602	-1.167232	-0.090766
O	-1.119460	-3.087911	-1.408655
N	0.040776	0.014403	-0.113238
H	-0.304407	-1.939802	0.492823
C	-2.127763	-0.901717	0.640944
H	-0.407422	0.921380	-0.082977
H	-2.758505	-1.780467	0.512061
H	-1.938299	-0.790208	1.706924
O	1.275829	0.020452	-3.297895
H	2.039022	0.566926	-3.528925
H	-1.615095	0.775133	-2.095101
S	-3.073328	0.536011	0.071919
H	-2.672942	1.394029	1.016261
C	1.375168	0.023074	-0.163498
O	1.988668	1.103429	-0.139790
C	2.092164	-1.311177	-0.238631
H	2.033556	-1.783799	0.747922
H	1.546384	-1.968105	-0.917033
C	3.545183	-1.249949	-0.717375
H	3.610332	-0.695719	-1.657175
H	3.856497	-2.271788	-0.936803
C	4.572848	-0.681652	0.271622
H	4.419345	-1.101300	1.266493
N	4.477095	0.804235	0.352499
H	4.760884	1.159014	1.262490
H	5.123328	1.198693	-0.338246
C	5.989271	-0.998527	-0.201788
O	6.705766	-0.160886	-0.681878
O	6.287864	-2.280433	-0.041187
H	7.180480	-2.445714	-0.378933
H	3.445613	1.074210	0.139234

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	1.443117
N1	C7	1.357154
N1	H2	1.008279
C3	C5	1.517574
C3	H4	1.092361
C3	H18	1.086966
C5	O16	1.353886
C5	O6	1.197803
C7	C8	1.541514
C7	O9	1.215819
C8	C12	1.535139
C8	N10	1.453076
C8	H11	1.089787
N10	C21	1.335366
N10	H13	1.012129
C12	S19	1.812442
C12	H14	1.089334
C12	H15	1.088414
O16	H17	0.966681
S19	H20	1.337268
C21	C23	1.516560
C21	O22	1.242623
C23	C26	1.531081
C23	H24	1.095488
C23	H25	1.090715
C26	C29	1.535308
C26	H27	1.092996
C26	H28	1.090514
C29	C34	1.526690
C29	N31	1.491164
C29	H30	1.090613
N31	H38	1.087347
N31	H33	1.024862
N31	H32	1.017098
C34	O36	1.325984
C34	O35	1.202287
O36	H37	0.968583

Total SCF energy

	Value	Units
Total Energy	-1406.23215083	Eh
Nuclear Repulsion	1851.45346209	Eh
Electronic Energy	-3257.68561292	Eh
One Electron Energy	-5586.41513422	Eh
Two Electron Energy	2328.72952130	Eh
Potential Energy	-2806.86811233	Eh
Kinetic Energy	1400.63596150	Eh
Virial Ratio	2.00399546
Dispersion correction	-0.080917219	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.46579	-0.22768	3.23811
y	-2.02563	2.03220	0.00657
z	5.54740	-3.66838	1.87902
μ [Debye]			9.51601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23215083	Eh
Final Single Point Energy	-1406.31797529
Nuclear Repulsion	1851.45346209	Eh
Zero point vibrational energy	0.30952338	Eh
Dispersion correction	-0.080917219	Eh


Total enthalpy	-1405.98410638	Eh
Final Gibbs free energy	-1406.05068592	Eh

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