/GSH GSH-H_cc_097_OptFreq

Title:	/GSH GSH-H_cc_097_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303408
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_097_OptFreq
N	-3.012307	0.195040	0.097934
H	-3.942450	0.230331	-0.293310
C	-2.812255	0.839867	1.385429
H	-3.785882	1.140315	1.774944
C	-1.937043	2.093007	1.348928
O	-1.448343	2.560877	2.330284
C	-2.269926	-0.805109	-0.487020
C	-0.862147	-1.155401	0.035091
O	-2.702749	-1.426185	-1.428871
N	0.021687	0.004710	-0.001981
H	-0.527740	-1.862764	-0.720019
C	-0.902780	-1.906872	1.396433
H	-0.370434	0.936676	-0.046673
H	-1.935895	-2.111830	1.676243
H	-0.401947	-2.867254	1.286733
O	-1.712690	2.617246	0.121364
H	-2.264069	2.161362	-0.528815
H	-2.370359	0.178861	2.127464
S	-0.093800	-0.957427	2.718901
H	-0.291483	-1.873580	3.673971
C	1.361073	-0.001611	-0.027039
O	1.977114	1.073797	-0.051466
C	2.137656	-1.304376	-0.078606
H	1.491235	-2.164617	-0.235756
H	2.754941	-1.217005	-0.976347
C	3.031330	-1.599656	1.147665
H	3.823601	-2.283876	0.832176
H	2.449006	-2.114156	1.908863
C	3.649361	-0.389029	1.848794
H	2.863939	0.188470	2.341273
N	4.309457	0.537054	0.883858
H	4.997287	0.051365	0.310879
H	3.502204	0.927397	0.298743
C	4.690118	-0.784131	2.885785
O	5.818573	-0.373351	2.854825
O	4.188040	-1.610677	3.797219
H	4.879141	-1.822042	4.441840
H	4.810351	1.274144	1.379269

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	1.453776
N1	C7	1.376081
N1	H2	1.009695
C3	C5	1.528950
C3	H4	1.090844
C3	H18	1.087574
C5	O16	1.353541
C5	O6	1.191969
C7	C8	1.541800
C7	O9	1.208369
C8	C12	1.555510
C8	N10	1.458902
C8	H11	1.087374
N10	C21	1.339635
N10	H13	1.012085
C12	S19	1.817915
C12	H14	1.089783
C12	H15	1.088670
O16	H17	0.966738
S19	H20	1.338123
C21	C23	1.517543
C21	O22	1.239599
C23	C26	1.545828
C23	H25	1.092984
C23	H24	1.087461
C26	C29	1.529432
C26	H27	1.093336
C26	H28	1.087766
C29	C34	1.521391
C29	N31	1.491462
C29	H30	1.092213
N31	H33	1.070694
N31	H38	1.019622
N31	H32	1.018484
C34	O36	1.328899
C34	O35	1.201295
O36	H37	0.968417

Total SCF energy

	Value	Units
Total Energy	-1406.20819495	Eh
Nuclear Repulsion	1872.76096513	Eh
Electronic Energy	-3278.96916008	Eh
One Electron Energy	-5628.23551150	Eh
Two Electron Energy	2349.26635142	Eh
Potential Energy	-2806.81757315	Eh
Kinetic Energy	1400.60937820	Eh
Virial Ratio	2.00399741
Dispersion correction	-0.083649242	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.68367	-1.43026	2.25341
y	-7.90505	6.23389	-1.67117
z	-1.47633	1.64499	0.16866
μ [Debye]			7.14381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20819495	Eh
Final Single Point Energy	-1406.29698036
Nuclear Repulsion	1872.76096513	Eh
Zero point vibrational energy	0.3103669	Eh
Dispersion correction	-0.083649242	Eh


Total enthalpy	-1405.96244238	Eh
Final Gibbs free energy	-1406.02857662	Eh

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