/GSH GSH-H_ct_204_OptFreq

Title:	/GSH GSH-H_ct_204_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302933
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_204_OptFreq
N	-1.221048	-0.700975	-2.758906
H	-1.701788	0.141828	-2.502070
C	-0.724954	-0.836390	-4.106919
H	-0.846548	-1.857742	-4.463780
C	0.748285	-0.463941	-4.172134
O	1.275183	0.276748	-3.364195
C	-0.692342	-1.503958	-1.803008
C	-0.906843	-1.111872	-0.334488
O	0.025571	-2.446098	-2.086362
N	-0.000170	-0.008279	-0.012929
H	-0.631246	-1.992187	0.244195
C	-2.335175	-0.716642	0.023949
H	-0.387452	0.924968	-0.040777
H	-2.397406	-0.488876	1.087727
H	-2.641986	0.187328	-0.509266
O	1.384472	-1.019180	-5.185973
H	2.324002	-0.775002	-5.151430
H	-1.278326	-0.173639	-4.773806
S	-3.535842	-1.985560	-0.430870
H	-3.203831	-2.861426	0.524708
C	1.347362	-0.007710	0.002624
O	1.952059	1.070847	0.024630
C	2.122208	-1.311901	0.044202
H	2.819920	-1.206341	0.878475
H	1.466011	-2.151966	0.260846
C	2.880877	-1.671454	-1.243277
H	2.174599	-1.769675	-2.064489
H	3.314979	-2.661168	-1.092865
C	4.044344	-0.767268	-1.679896
H	4.824881	-0.731418	-0.919432
N	3.599025	0.624039	-1.961494
H	3.116738	1.003004	-1.104825
H	4.371780	1.220867	-2.244807
C	4.593379	-1.336630	-2.981747
O	4.257842	-0.929193	-4.066721
O	5.426407	-2.344203	-2.768460
H	5.706639	-2.714035	-3.618602
H	2.884762	0.607340	-2.713405

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	1.442770
N1	C7	1.355748
N1	H2	1.003689
C3	C5	1.520988
C3	H18	1.090962
C3	H4	1.088712
C5	O16	1.319429
C5	O6	1.216144
C7	C8	1.535022
C7	O9	1.217915
C8	C12	1.524735
C8	N10	1.464027
C8	H11	1.088936
N10	C21	1.347622
N10	H13	1.010798
C12	S19	1.805163
C12	H15	1.093441
C12	H14	1.089667
O16	H17	0.971356
S19	H20	1.338096
C21	C23	1.517573
C21	O22	1.236700
C23	C26	1.537029
C23	H24	1.092683
C23	H25	1.087768
C26	C29	1.536829
C26	H28	1.091147
C26	H27	1.087596
C29	C34	1.523295
C29	N31	1.487730
C29	H30	1.090334
N31	H32	1.053611
N31	H38	1.037218
N31	H33	1.016671
C34	O36	1.324625
C34	O35	1.206548
O36	H37	0.968528

Total SCF energy

	Value	Units
Total Energy	-1406.25088367	Eh
Nuclear Repulsion	1926.42141381	Eh
Electronic Energy	-3332.67229747	Eh
One Electron Energy	-5736.49454574	Eh
Two Electron Energy	2403.82224827	Eh
Potential Energy	-2806.92456949	Eh
Kinetic Energy	1400.67368582	Eh
Virial Ratio	2.00398180
Dispersion correction	-0.083285191	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.38547	-0.46220	1.92327
y	1.21486	-0.30268	0.91218
z	5.33621	-5.20189	0.13432
μ [Debye]			5.42129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25088367	Eh
Final Single Point Energy	-1406.34034998
Nuclear Repulsion	1926.42141381	Eh
Zero point vibrational energy	0.3113099	Eh
Dispersion correction	-0.083285191	Eh


Total enthalpy	-1406.0050526	Eh
Final Gibbs free energy	-1406.06963323	Eh

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