/GSH GSH-H_cc_364_OptFreq

Title:	/GSH GSH-H_cc_364_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303149
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_364_OptFreq
N	-1.150587	-3.003475	-1.766559
H	-0.968361	-3.341138	-2.700479
C	-1.390525	-4.021507	-0.760718
H	-1.880137	-3.614171	0.119505
C	-0.075863	-4.659709	-0.335661
O	0.386101	-4.579260	0.785666
C	-0.602833	-1.764439	-1.544758
C	-0.838622	-1.124221	-0.162091
O	-0.007662	-1.173770	-2.418440
N	0.021555	0.018045	0.048996
H	-0.657026	-1.864790	0.620221
C	-2.303834	-0.690524	-0.027679
H	-0.383784	0.922254	-0.154460
H	-2.951454	-1.559468	-0.133395
H	-2.446051	-0.262287	0.963390
O	0.539161	-5.253844	-1.347718
H	1.440732	-5.495515	-1.083193
H	-2.039217	-4.788152	-1.185851
S	-2.715726	0.549244	-1.292738
H	-3.765512	1.060914	-0.642384
C	1.378982	0.006090	0.059214
O	2.050462	1.018103	0.076621
C	2.056718	-1.358889	0.041052
H	1.411853	-2.134701	0.451701
H	2.196338	-1.593285	-1.020365
C	3.378411	-1.323716	0.804409
H	3.192148	-1.328921	1.878166
H	3.915191	-0.398211	0.583105
C	4.260361	-2.532497	0.482185
H	5.082967	-2.629713	1.189231
N	4.834708	-2.411414	-0.910699
H	4.386997	-3.159546	-1.469766
H	4.617215	-1.502822	-1.322614
C	3.407523	-3.798888	0.451448
O	3.221707	-4.394660	-0.592035
O	2.867753	-4.065564	1.607495
H	2.061470	-4.617642	1.469569
H	5.844731	-2.541645	-0.932346

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	1.451095
N1	C7	1.372749
N1	H2	1.009668
C3	C5	1.521943
C3	H18	1.090543
C3	H4	1.086478
C5	O16	1.324957
C5	O6	1.215425
C7	C8	1.541831
C7	O9	1.210966
C8	C12	1.533951
C8	N10	1.445418
C8	H11	1.092443
N10	C21	1.357518
N10	H13	1.011577
C12	S19	1.818531
C12	H15	1.088958
C12	H14	1.088876
O16	H17	0.970159
S19	H20	1.336719
C21	C23	1.524081
C21	O22	1.214643
C23	C26	1.526703
C23	H25	1.095920
C23	H24	1.089205
C26	C29	1.530626
C26	H28	1.092551
C26	H27	1.089805
C29	C34	1.527096
C29	N31	1.511510
C29	H30	1.089057
N31	H32	1.035714
N31	H33	1.021037
N31	H38	1.018614
C34	O36	1.303423
C34	O35	1.215865
O36	H37	0.986867

Total SCF energy

	Value	Units
Total Energy	-1406.21390915	Eh
Nuclear Repulsion	1917.05341945	Eh
Electronic Energy	-3323.26732860	Eh
One Electron Energy	-5717.52921051	Eh
Two Electron Energy	2394.26188191	Eh
Potential Energy	-2806.83593790	Eh
Kinetic Energy	1400.62202875	Eh
Virial Ratio	2.00399243
Dispersion correction	-0.083223600	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.89176	-1.24249	3.64927
y	-1.12722	-1.22876	-2.35598
z	3.64407	-3.13283	0.51124
μ [Debye]			11.11705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21390915	Eh
Final Single Point Energy	-1406.30432897
Nuclear Repulsion	1917.05341945	Eh
Zero point vibrational energy	0.31066815	Eh
Dispersion correction	-0.083223600	Eh


Total enthalpy	-1405.96877948	Eh
Final Gibbs free energy	-1406.03393371	Eh

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