/GSH GSH-H_cc_369_OptFreq

Title:	/GSH GSH-H_cc_369_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303144
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_369_OptFreq
N	-1.721503	-0.915788	2.233738
H	-2.509308	-1.084792	2.843832
C	-0.421805	-1.282311	2.755153
H	-0.547306	-1.777755	3.720459
C	0.509952	-0.102305	2.992473
O	1.700081	-0.263146	3.143576
C	-2.109584	-1.036881	0.906722
C	-1.070931	-0.976933	-0.234412
O	-3.273547	-1.161915	0.619539
N	-0.010682	0.003204	0.003191
H	-1.668758	-0.579071	-1.056253
C	-0.684268	-2.396431	-0.654430
H	-0.347515	0.955509	-0.049699
H	0.025037	-2.865003	0.025549
H	-1.592299	-2.997123	-0.624475
O	-0.041106	1.097313	3.045208
H	-0.987719	1.016023	2.848669
H	0.100307	-1.992768	2.117759
S	0.036668	-2.504449	-2.309201
H	-1.085096	-2.232998	-2.985853
C	1.345425	0.020797	0.012906
O	1.895817	1.124711	0.032072
C	2.172001	-1.249622	0.045984
H	1.876027	-1.861390	0.899394
H	1.944984	-1.816614	-0.855907
C	3.682711	-1.000443	0.071196
H	3.955268	-0.277764	-0.701072
H	4.178563	-1.937964	-0.179984
C	4.260215	-0.554321	1.418850
H	3.933728	-1.232810	2.208007
N	3.837315	0.828336	1.797227
H	3.220907	1.205888	1.040847
H	3.255839	0.800779	2.640477
C	5.786514	-0.539401	1.404465
O	6.426388	0.455987	1.621278
O	6.292270	-1.736986	1.138323
H	7.258715	-1.679423	1.147770
H	4.679427	1.397954	1.932736

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	1.447559
N1	C7	1.387891
N1	H2	1.010650
C3	C5	1.522139
C3	H4	1.092260
C3	H18	1.087944
C5	O16	1.321185
C5	O6	1.210417
C7	C8	1.544209
C7	O9	1.205370
C8	C12	1.529999
C8	N10	1.463302
C8	H11	1.091382
N10	C21	1.356256
N10	H13	1.011503
C12	S19	1.808227
C12	H15	1.089150
C12	H14	1.088598
O16	H17	0.970212
S19	H20	1.337871
C21	C23	1.516010
C21	O22	1.233663
C23	C26	1.531330
C23	H24	1.090949
C23	H25	1.089231
C26	C29	1.532549
C26	H27	1.092223
C26	H28	1.089911
C29	C34	1.526440
C29	N31	1.494575
C29	H30	1.090738
N31	H32	1.046239
N31	H38	1.025661
N31	H33	1.024668
C34	O36	1.326963
C34	O35	1.203014
O36	H37	0.968204

Total SCF energy

	Value	Units
Total Energy	-1406.22989175	Eh
Nuclear Repulsion	1884.97936718	Eh
Electronic Energy	-3291.20925893	Eh
One Electron Energy	-5652.33966723	Eh
Two Electron Energy	2361.13040830	Eh
Potential Energy	-2806.88244310	Eh
Kinetic Energy	1400.65255135	Eh
Virial Ratio	2.00398196
Dispersion correction	-0.083747260	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.84943	0.20920	1.05863
y	-3.97174	3.49111	-0.48063
z	0.19987	0.89232	1.09219
μ [Debye]			4.05461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22989175	Eh
Final Single Point Energy	-1406.31884038
Nuclear Repulsion	1884.97936718	Eh
Zero point vibrational energy	0.31140802	Eh
Dispersion correction	-0.083747260	Eh


Total enthalpy	-1405.98364926	Eh
Final Gibbs free energy	-1406.04883233	Eh

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