/GSH GSH-H_cc_149_OptFreq

Title:	/GSH GSH-H_cc_149_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303357
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_149_OptFreq
N	-0.393842	-1.334666	-2.668527
H	-0.400139	-2.017058	-3.415386
C	-0.042122	0.004514	-3.087974
H	-0.864357	0.494393	-3.621199
C	1.123707	-0.091672	-4.057724
O	1.384113	-1.065471	-4.705874
C	-0.781424	-1.885816	-1.482913
C	-0.887518	-1.087383	-0.169960
O	-1.070109	-3.063106	-1.419785
N	0.026805	0.030490	-0.000576
H	-0.696181	-1.838589	0.596614
C	-2.327555	-0.611696	0.040370
H	-0.386232	0.955987	-0.012837
H	-2.430103	-0.229071	1.054925
H	-2.988496	-1.466897	-0.084464
O	1.854264	1.044407	-4.108948
H	2.501078	0.931295	-4.822930
H	0.217086	0.651277	-2.258089
S	-2.749649	0.704607	-1.141646
H	-3.652298	1.328543	-0.379872
C	1.359736	0.009207	-0.019830
O	1.987268	1.083160	-0.019865
C	2.103175	-1.311377	-0.066095
H	2.798698	-1.303349	0.776954
H	1.426245	-2.150516	0.084559
C	2.859827	-1.556352	-1.384241
H	2.187263	-1.436179	-2.233634
H	3.162147	-2.603961	-1.400067
C	4.148558	-0.755228	-1.622907
H	4.873697	-0.969196	-0.836516
N	3.923126	0.717383	-1.649244
H	3.498646	0.978527	-2.544212
H	3.238157	0.989369	-0.864017
C	4.730904	-1.128028	-2.984726
O	4.707060	-0.373177	-3.921547
O	5.215589	-2.360606	-2.992215
H	5.533208	-2.574821	-3.881923
H	4.799162	1.228982	-1.571713

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	1.446736
N1	C7	1.363696
N1	H2	1.011680
C3	C5	1.519482
C3	H4	1.095619
C3	H18	1.083605
C5	O16	1.351670
C5	O6	1.198413
C7	C8	1.540324
C7	O9	1.213810
C8	C12	1.531086
C8	N10	1.454069
C8	H11	1.090209
N10	C21	1.333240
N10	H13	1.013555
C12	S19	1.818785
C12	H14	1.089146
C12	H15	1.088024
O16	H17	0.970017
S19	H20	1.335803
C21	C23	1.516174
C21	O22	1.243853
C23	C26	1.539495
C23	H24	1.092954
C23	H25	1.088616
C26	C29	1.536095
C26	H28	1.090474
C26	H27	1.090070
C29	C34	1.527304
C29	N31	1.489999
C29	H30	1.090880
N31	H33	1.076912
N31	H32	1.024376
N31	H38	1.017440
C34	O36	1.324471
C34	O35	1.203330
O36	H37	0.968685

Total SCF energy

	Value	Units
Total Energy	-1406.22758848	Eh
Nuclear Repulsion	1927.43049936	Eh
Electronic Energy	-3333.65808784	Eh
One Electron Energy	-5737.15370883	Eh
Two Electron Energy	2403.49562099	Eh
Potential Energy	-2806.86690765	Eh
Kinetic Energy	1400.63931917	Eh
Virial Ratio	2.00398980
Dispersion correction	-0.084698320	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.04688	0.45971	2.50659
y	0.87132	0.32594	1.19726
z	7.57942	-6.50624	1.07318
μ [Debye]			7.56932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22758848	Eh
Final Single Point Energy	-1406.31780262
Nuclear Repulsion	1927.43049936	Eh
Zero point vibrational energy	0.31020007	Eh
Dispersion correction	-0.084698320	Eh


Total enthalpy	-1405.98333884	Eh
Final Gibbs free energy	-1406.04897291	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License