/GSH GSH-H_tt_337_OptFreq

Title:	/GSH GSH-H_tt_337_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302154
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_tt_337_OptFreq
N	0.048119	1.938656	-2.115994
H	-0.113194	0.979551	-2.370224
C	0.831618	2.761519	-3.022648
H	0.735766	2.373814	-4.033283
C	2.295625	2.679036	-2.601999
O	3.074898	1.892573	-3.100342
C	-0.133290	2.312194	-0.824572
C	-0.770388	1.228821	0.061482
O	0.151963	3.426689	-0.421325
N	0.042831	0.011581	0.003351
H	-1.723167	0.976818	-0.415528
C	-1.088631	1.717995	1.475674
H	-0.427399	-0.874400	0.078304
H	-1.578122	2.688240	1.403117
H	-1.800183	1.026337	1.929471
O	2.669998	3.459698	-1.598970
H	1.883188	3.839510	-1.159797
H	0.469767	3.789136	-2.988855
S	0.285573	1.800599	2.637775
H	0.930566	2.806317	2.038807
C	1.388831	0.028480	0.007501
O	2.010296	1.091205	0.007627
C	2.116754	-1.294989	-0.071579
H	2.579679	-1.471298	0.903708
H	1.413420	-2.111759	-0.239233
C	3.177194	-1.318424	-1.188551
H	2.772090	-0.898793	-2.114015
H	3.421459	-2.358319	-1.403269
C	4.516502	-0.645943	-0.876280
H	4.829965	-0.908003	0.138624
N	4.441801	0.842599	-0.930665
H	4.210456	1.197605	-1.879348
H	3.621216	1.135482	-0.348791
C	5.617992	-1.162764	-1.804846
O	5.664497	-2.283435	-2.213783
O	6.533673	-0.212561	-2.053128
H	7.228183	-0.590712	-2.611099
H	5.308834	1.277689	-0.626804

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	1.453615
N1	C7	1.356544
N1	H2	1.005255
C3	C5	1.525472
C3	H18	1.089988
C3	H4	1.086686
C5	O16	1.325012
C5	O6	1.214140
C7	C8	1.537752
C7	O9	1.219047
C8	C12	1.529872
C8	N10	1.465052
C8	H11	1.094912
N10	C21	1.346112
N10	H13	1.005831
C12	S19	1.801593
C12	H15	1.091159
C12	H14	1.089147
O16	H17	0.977855
S19	H20	1.336506
C21	C23	1.512513
C21	O22	1.231098
C23	C26	1.540360
C23	H24	1.093878
C23	H25	1.090825
C26	C29	1.530846
C26	H27	1.093930
C26	H28	1.089565
C29	C34	1.530562
C29	N31	1.491407
C29	H30	1.094059
N31	H33	1.047720
N31	H32	1.039014
N31	H38	1.016554
C34	O36	1.342759
C34	O35	1.193857
O36	H37	0.967819

Total SCF energy

	Value	Units
Total Energy	-1406.24906658	Eh
Nuclear Repulsion	1931.35820721	Eh
Electronic Energy	-3337.60727379	Eh
One Electron Energy	-5746.23917082	Eh
Two Electron Energy	2408.63189704	Eh
Potential Energy	-2806.92361237	Eh
Kinetic Energy	1400.67454579	Eh
Virial Ratio	2.00397988
Dispersion correction	-0.083726200	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.44022	3.57730	0.13708
y	-4.54695	3.21965	-1.32730
z	-0.52903	-0.18259	-0.71163
μ [Debye]			3.84385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24906658	Eh
Final Single Point Energy	-1406.33844034
Nuclear Repulsion	1931.35820721	Eh
Zero point vibrational energy	0.31154972	Eh
Dispersion correction	-0.083726200	Eh


Total enthalpy	-1406.0037466	Eh
Final Gibbs free energy	-1406.06786752	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License