/GSH GSH-H_cc_010_OptFreq

Title:	/GSH GSH-H_cc_010_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303495
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_010_OptFreq
N	-3.044261	-0.219633	-1.257745
H	-3.447265	-0.099582	-2.175272
C	-3.792173	0.324276	-0.144442
H	-4.776475	0.604198	-0.522626
C	-3.244385	1.574639	0.526862
O	-3.698507	2.005924	1.544836
C	-1.849850	-0.837251	-1.314128
C	-0.958050	-1.067001	-0.071503
O	-1.424511	-1.215137	-2.403998
N	-0.006857	0.031378	-0.017534
H	-0.421107	-1.973028	-0.336458
C	-1.620995	-1.310660	1.287838
H	-0.400521	0.963636	-0.015820
H	-1.995874	-0.386624	1.725798
H	-2.455545	-2.005167	1.194401
O	-2.217682	2.151997	-0.137559
H	-2.014547	2.977582	0.326032
H	-3.975123	-0.410002	0.636889
S	-0.437489	-1.946644	2.499586
H	-0.426442	-3.210180	2.057621
C	1.336085	0.009398	-0.034676
O	1.956641	1.082263	-0.042734
C	2.094244	-1.298617	-0.067245
H	2.431200	-1.481727	0.954994
H	1.456467	-2.131202	-0.339644
C	3.314748	-1.256824	-1.005374
H	3.586517	-2.284437	-1.243065
H	4.174161	-0.826755	-0.486151
C	3.137676	-0.497051	-2.330638
H	3.795916	-0.914890	-3.094124
N	3.494060	0.949902	-2.160122
H	3.066131	1.240316	-1.240636
H	4.496854	1.112392	-2.169732
C	1.708453	-0.481352	-2.888689
O	1.226367	0.538450	-3.317400
O	1.122792	-1.651658	-2.798727
H	0.131439	-1.541927	-2.861590
H	3.024926	1.484588	-2.898451

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	1.447292
N1	C7	1.345826
N1	H2	1.009297
C3	C5	1.521226
C3	H4	1.090977
C3	H18	1.087710
C5	O16	1.352374
C5	O6	1.195201
C7	C8	1.546677
C7	O9	1.229442
C8	C12	1.531886
C8	N10	1.454000
C8	H11	1.085999
N10	C21	1.343231
N10	H13	1.011968
C12	S19	1.809280
C12	H15	1.089745
C12	H14	1.089122
O16	H17	0.968386
S19	H20	1.338648
C21	C23	1.512207
C21	O22	1.239433
C23	C26	1.539955
C23	H24	1.091806
C23	H25	1.083586
C26	C29	1.537834
C26	H28	1.092311
C26	H27	1.089194
C29	C34	1.534388
C29	N31	1.499919
C29	H30	1.091229
N31	H32	1.054949
N31	H38	1.025234
N31	H33	1.015919
C34	O36	1.311758
C34	O35	1.206730
O36	H37	0.999387

Total SCF energy

	Value	Units
Total Energy	-1406.23099336	Eh
Nuclear Repulsion	1927.91355189	Eh
Electronic Energy	-3334.14454524	Eh
One Electron Energy	-5739.21122368	Eh
Two Electron Energy	2405.06667844	Eh
Potential Energy	-2806.86601935	Eh
Kinetic Energy	1400.63502600	Eh
Virial Ratio	2.00399531
Dispersion correction	-0.083968067	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.50646	-5.99551	2.51096
y	-4.25519	4.20508	-0.05011
z	-0.92526	-0.37769	-1.30294
μ [Debye]			7.19157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23099336	Eh
Final Single Point Energy	-1406.32035005
Nuclear Repulsion	1927.91355189	Eh
Zero point vibrational energy	0.3112189	Eh
Dispersion correction	-0.083968067	Eh


Total enthalpy	-1405.98597079	Eh
Final Gibbs free energy	-1406.05055091	Eh

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