/GSH GSH-H_tt_184_OptFreq

Title:	/GSH GSH-H_tt_184_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302298
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_184_OptFreq
N	0.115437	3.644365	-0.774152
H	0.319164	3.958885	0.163421
C	0.605234	4.399676	-1.906273
H	-0.156615	4.457321	-2.682060
C	1.861884	3.785319	-2.505198
O	2.763134	3.312927	-1.848749
C	-0.158258	2.338197	-0.967666
C	-0.758386	1.525196	0.199675
O	-0.019489	1.796219	-2.052075
N	-0.177190	0.182509	0.149216
H	-1.800790	1.391941	-0.102630
C	-0.832450	2.160705	1.587385
H	-0.767886	-0.538788	-0.228905
H	-1.513085	3.009851	1.521472
H	-1.275248	1.428603	2.261538
O	1.876870	3.866897	-3.828807
H	2.675610	3.431222	-4.156627
H	0.846634	5.412117	-1.580290
S	0.745661	2.745015	2.284177
H	0.168994	3.443309	3.270417
C	1.145123	0.046549	-0.056317
O	1.915974	0.955762	0.255118
C	1.607834	-1.225221	-0.731229
H	1.243474	-2.080139	-0.155525
H	1.103768	-1.273853	-1.700112
C	3.122640	-1.362861	-0.904927
H	3.319898	-2.364759	-1.286286
H	3.618591	-1.297981	0.066693
C	3.828192	-0.384083	-1.859174
H	4.818080	-0.791306	-2.078858
N	4.015574	0.966128	-1.255880
H	3.272417	1.086453	-0.508374
H	4.940341	1.088021	-0.855552
C	3.166307	-0.185623	-3.221016
O	3.102224	0.879543	-3.772118
O	2.733670	-1.337118	-3.728146
H	2.373625	-1.170645	-4.611333
H	3.829920	1.723015	-1.934106

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	1.446407
N1	C7	1.348492
N1	H2	1.009688
C3	C5	1.521616
C3	H18	1.090677
C3	H4	1.088844
C5	O16	1.326205
C5	O6	1.210922
C7	C8	1.543959
C7	O9	1.220221
C8	C12	1.528102
C8	N10	1.463948
C8	H11	1.093504
N10	C21	1.345080
N10	H13	1.006065
C12	S19	1.821365
C12	H14	1.090256
C12	H15	1.089278
O16	H17	0.967091
S19	H20	1.338966
C21	C23	1.512285
C21	O22	1.232019
C23	C26	1.530932
C23	H25	1.093244
C23	H24	1.093196
C26	C29	1.538310
C26	H28	1.092805
C26	H27	1.090021
C29	C34	1.527119
C29	N31	1.490686
C29	H30	1.092689
N31	H32	1.060908
N31	H38	1.033119
N31	H33	1.015044
C34	O36	1.330525
C34	O35	1.200999
O36	H37	0.968176

Total SCF energy

	Value	Units
Total Energy	-1406.25262619	Eh
Nuclear Repulsion	2012.31587795	Eh
Electronic Energy	-3418.56850414	Eh
One Electron Energy	-5909.30185607	Eh
Two Electron Energy	2490.73335192	Eh
Potential Energy	-2807.76263596	Eh
Kinetic Energy	1401.51000977	Eh
Virial Ratio	2.00338393
Dispersion correction	-0.083490459	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20040	1.16259	0.96219
y	-5.66095	3.98178	-1.67916
z	4.26769	-4.20567	0.06202
μ [Debye]			4.92168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25262619	Eh
Final Single Point Energy	-1406.34152397
Nuclear Repulsion	2012.31587795	Eh
Zero point vibrational energy	0.3111252	Eh
Dispersion correction	-0.083490459	Eh


Total enthalpy	-1406.00614047	Eh
Final Gibbs free energy	-1406.07324684	Eh

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