/GSH GSH-H_ct_177_OptFreq

Title:	/GSH GSH-H_ct_177_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302958
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_ct_177_OptFreq
N	-3.149070	-1.304524	-0.941127
H	-2.944796	-2.289554	-0.873560
C	-4.526681	-0.909686	-1.221662
H	-4.518506	0.058430	-1.723536
C	-5.336382	-0.847278	0.078049
O	-6.183323	-1.644414	0.353764
C	-2.270573	-0.442713	-0.415691
C	-0.934289	-1.029935	0.049538
O	-2.497832	0.752583	-0.254124
N	0.014693	0.070965	0.002129
H	-0.629412	-1.831911	-0.623374
C	-1.077526	-1.576598	1.483599
H	-0.418901	0.989650	0.025114
H	-0.091158	-1.862547	1.848890
H	-1.453099	-0.792786	2.140873
O	-4.983807	0.137173	0.922397
H	-4.281699	0.685231	0.536903
H	-4.979410	-1.653057	-1.871508
S	-2.105685	-3.057248	1.620114
H	-3.275965	-2.441146	1.826641
C	1.342148	0.038821	-0.033848
O	1.977405	1.112428	-0.049954
C	2.057340	-1.297982	-0.030726
H	2.161832	-1.606723	1.014599
H	1.431764	-2.053864	-0.504876
C	3.429492	-1.315427	-0.716211
H	3.357514	-0.908048	-1.729297
H	3.734280	-2.356689	-0.819953
C	4.567721	-0.617333	0.035564
H	4.476794	-0.815920	1.106324
N	4.495164	0.862987	-0.137647
H	4.847415	1.139516	-1.052193
H	3.423513	1.108384	-0.069606
C	5.926067	-1.176531	-0.389073
O	6.151355	-2.346475	-0.449463
O	6.809360	-0.200519	-0.658083
H	7.655326	-0.606097	-0.898151
H	5.048851	1.358532	0.556786

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	1.460277
N1	C7	1.338117
N1	H2	1.008255
C3	C5	1.532566
C3	H4	1.090501
C3	H18	1.086215
C5	O16	1.344015
C5	O6	1.195305
C7	C8	1.531967
C7	O9	1.227389
C8	C12	1.541392
C8	N10	1.454234
C8	H11	1.090379
N10	C21	1.328331
N10	H13	1.016127
C12	S19	1.807781
C12	H14	1.090012
C12	H15	1.089691
O16	H17	0.970530
S19	H20	1.338578
C21	C23	1.516097
C21	O22	1.247575
C23	C26	1.533948
C23	H24	1.094963
C23	H25	1.089734
C26	C29	1.532340
C26	H27	1.094295
C26	H28	1.089901
C29	C34	1.529092
C29	N31	1.492184
C29	H30	1.092809
N31	H33	1.101492
N31	H32	1.018304
N31	H38	1.017040
C34	O36	1.343567
C34	O35	1.192967
O36	H37	0.968393

Total SCF energy

	Value	Units
Total Energy	-1406.23578197	Eh
Nuclear Repulsion	1737.55299499	Eh
Electronic Energy	-3143.78877696	Eh
One Electron Energy	-5358.63586691	Eh
Two Electron Energy	2214.84708995	Eh
Potential Energy	-2806.85916615	Eh
Kinetic Energy	1400.62338418	Eh
Virial Ratio	2.00400707
Dispersion correction	-0.077815847	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.48831	-5.15281	6.33550
y	1.47108	-0.31009	1.16099
z	-2.17645	0.96670	-1.20975
μ [Debye]			16.65798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23578197	Eh
Final Single Point Energy	-1406.31842763
Nuclear Repulsion	1737.55299499	Eh
Zero point vibrational energy	0.30961313	Eh
Dispersion correction	-0.077815847	Eh


Total enthalpy	-1405.98516788	Eh
Final Gibbs free energy	-1406.05151113	Eh

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