/GSH GSH-H_tt_380_OptFreq

Title:	/GSH GSH-H_tt_380_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302117
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_tt_380_OptFreq
N	-3.344996	1.443864	-0.248972
H	-3.114148	2.420215	-0.310554
C	-4.684048	1.040821	-0.602754
H	-4.947475	0.122027	-0.079376
C	-4.809839	0.794624	-2.099095
O	-3.923041	0.955529	-2.896796
C	-2.344764	0.536107	-0.307956
C	-0.920919	1.104996	-0.293598
O	-2.536324	-0.663383	-0.386148
N	-0.061405	-0.037612	-0.061505
H	-0.819026	1.825976	0.522321
C	-0.613620	1.825541	-1.624110
H	-0.554919	-0.921027	-0.136358
H	-1.403802	2.539480	-1.851181
H	0.315726	2.379897	-1.519546
O	-6.039615	0.383366	-2.413869
H	-6.077701	0.238057	-3.368851
H	-5.397379	1.809510	-0.305824
S	-0.382224	0.726025	-3.034374
H	-1.669793	0.409302	-3.221328
C	1.260704	-0.005249	-0.103272
O	1.885125	1.076165	-0.120849
C	1.941108	-1.360213	-0.145834
H	1.665478	-1.902486	0.761886
H	1.506479	-1.917453	-0.978088
C	3.467496	-1.362464	-0.264609
H	3.781095	-2.401666	-0.358895
H	3.926382	-0.983567	0.652780
C	4.072444	-0.595094	-1.451578
H	5.065796	-0.990249	-1.671563
N	4.216447	0.853254	-1.101752
H	4.364021	1.426905	-1.929669
H	3.267096	1.112367	-0.627205
C	3.246460	-0.763320	-2.724332
O	2.858366	-1.828993	-3.096429
O	3.031312	0.404271	-3.349187
H	2.451534	0.252868	-4.110462
H	4.983166	0.997413	-0.449919

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	1.442451
N1	C7	1.352023
N1	H2	1.005159
C3	C5	1.521668
C3	H18	1.089904
C3	H4	1.089725
C5	O16	1.334378
C5	O6	1.203590
C7	C8	1.533354
C7	O9	1.217204
C8	C12	1.543982
C8	N10	1.448511
C8	H11	1.093580
N10	C21	1.323164
N10	H13	1.014683
C12	S19	1.803143
C12	H14	1.088879
C12	H15	1.087165
O16	H17	0.966724
S19	H20	1.339067
C21	C23	1.516802
C21	O22	1.248866
C23	C26	1.531004
C23	H24	1.092697
C23	H25	1.091818
C26	C29	1.537438
C26	H28	1.093500
C26	H27	1.089576
C29	C34	1.526582
C29	N31	1.496939
C29	H30	1.091462
N31	H33	1.092521
N31	H32	1.017988
N31	H38	1.016625
C34	O36	1.341641
C34	O35	1.193621
O36	H37	0.968816

Total SCF energy

	Value	Units
Total Energy	-1406.25205963	Eh
Nuclear Repulsion	1874.89258633	Eh
Electronic Energy	-3281.14464596	Eh
One Electron Energy	-5634.84364974	Eh
Two Electron Energy	2353.69900378	Eh
Potential Energy	-2806.92223478	Eh
Kinetic Energy	1400.67017515	Eh
Virial Ratio	2.00398515
Dispersion correction	-0.081328405	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.22891	-6.66934	3.55957
y	1.54814	-0.32946	1.21868
z	6.73318	-5.58653	1.14666
μ [Debye]			9.99755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25205963	Eh
Final Single Point Energy	-1406.33944658
Nuclear Repulsion	1874.89258633	Eh
Zero point vibrational energy	0.30978981	Eh
Dispersion correction	-0.081328405	Eh


Total enthalpy	-1406.00555494	Eh
Final Gibbs free energy	-1406.07095959	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License