/GSH GSH-H_cc_018_OptFreq

Title:	/GSH GSH-H_cc_018_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303487
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_018_OptFreq
N	-0.875777	-2.925369	-2.197567
H	-0.690494	-3.135408	-3.168132
C	-0.944165	-4.067572	-1.320122
H	-1.387508	-3.817770	-0.356767
C	0.440627	-4.664066	-1.088529
O	1.465855	-4.187351	-1.520590
C	-0.452809	-1.684663	-1.848927
C	-0.748058	-1.168637	-0.428987
O	0.095966	-0.962520	-2.675811
N	0.031618	0.006381	-0.143897
H	-0.524093	-1.947341	0.303891
C	-2.252207	-0.855145	-0.355646
H	-0.419026	0.900438	-0.269848
H	-2.500272	-0.111345	-1.116686
H	-2.825838	-1.750888	-0.590159
O	0.377488	-5.765462	-0.355617
H	1.266749	-6.127541	-0.233920
H	-1.583033	-4.836002	-1.757661
S	-2.793646	-0.144536	1.210080
H	-2.519178	-1.209983	1.972849
C	1.394145	0.071647	-0.158045
O	1.986042	1.126560	-0.265043
C	2.151259	-1.235854	0.026093
H	2.205020	-1.420287	1.102649
H	1.613844	-2.084132	-0.394363
C	3.568897	-1.169527	-0.532801
H	4.071360	-2.127936	-0.375550
H	4.146593	-0.411379	-0.007913
C	3.622481	-0.801733	-2.010661
H	3.241934	0.213464	-2.144967
N	2.744630	-1.700005	-2.844570
H	3.106735	-1.744693	-3.797702
H	2.700661	-2.651204	-2.467217
C	5.053758	-0.816453	-2.535732
O	5.997030	-0.486978	-1.887057
O	5.109570	-1.211504	-3.826748
H	6.027570	-1.155156	-4.127103
H	1.764436	-1.349427	-2.872539

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	1.441948
N1	C7	1.356393
N1	H2	1.010170
C3	C5	1.525480
C3	H18	1.090907
C3	H4	1.089498
C5	O16	1.324470
C5	O6	1.210383
C7	C8	1.539378
C7	O9	1.227347
C8	C12	1.538220
C8	N10	1.438693
C8	H11	1.092543
N10	C21	1.364163
N10	H13	1.009099
C12	S19	1.802670
C12	H14	1.092683
C12	H15	1.089222
O16	H17	0.967831
S19	H20	1.338778
C21	C23	1.522067
C21	O22	1.214344
C23	C26	1.525274
C23	H24	1.093562
C23	H25	1.088657
C26	C29	1.523881
C26	H27	1.093501
C26	H28	1.088131
C29	C34	1.524621
C29	N31	1.507620
C29	H30	1.092465
N31	H38	1.041378
N31	H33	1.024260
N31	H32	1.020577
C34	O36	1.351260
C34	O35	1.191258
O36	H37	0.967529

Total SCF energy

	Value	Units
Total Energy	-1406.23335281	Eh
Nuclear Repulsion	1869.96540263	Eh
Electronic Energy	-3276.19875544	Eh
One Electron Energy	-5622.71688067	Eh
Two Electron Energy	2346.51812523	Eh
Potential Energy	-2806.88496845	Eh
Kinetic Energy	1400.65161564	Eh
Virial Ratio	2.00398510
Dispersion correction	-0.081824373	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.65472	1.75334	0.09862
y	-6.12235	2.72442	-3.39793
z	-0.23233	-1.41307	-1.64540
μ [Debye]			9.59945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23335281	Eh
Final Single Point Energy	-1406.32096006
Nuclear Repulsion	1869.96540263	Eh
Zero point vibrational energy	0.31044872	Eh
Dispersion correction	-0.081824373	Eh


Total enthalpy	-1405.98567544	Eh
Final Gibbs free energy	-1406.05161101	Eh

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