/GSH GSH-H_tt_096_OptFreq

Title:	/GSH GSH-H_tt_096_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302383
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_096_OptFreq
N	-1.667922	2.492978	2.007352
H	-2.248164	2.926808	1.310899
C	-1.930165	2.790949	3.394543
H	-1.003330	2.779578	3.966783
C	-2.892624	1.785067	4.010322
O	-3.427403	0.891326	3.411265
C	-0.894340	1.455039	1.653516
C	-0.871850	1.125886	0.149117
O	-0.245636	0.820950	2.483486
N	0.013331	0.018261	-0.104659
H	-0.485578	2.007400	-0.369044
C	-2.269354	0.788814	-0.388543
H	-0.411726	-0.896341	-0.053600
H	-2.965910	1.609225	-0.224939
H	-2.197754	0.642408	-1.466370
O	-3.069206	2.037908	5.308924
H	-3.699173	1.395376	5.663223
H	-2.359835	3.788877	3.481761
S	-2.954989	-0.745952	0.278290
H	-3.154997	-0.300867	1.528031
C	1.345652	0.138458	0.023547
O	1.896081	1.226617	0.182233
C	2.140222	-1.154929	-0.007262
H	1.492601	-2.009451	0.202191
H	2.522422	-1.283301	-1.022776
C	3.321304	-1.127721	0.964244
H	4.023109	-0.340130	0.679492
H	3.854631	-2.075143	0.896935
C	2.914326	-0.931741	2.428150
H	2.098028	-1.609988	2.688732
N	2.455665	0.465121	2.708869
H	2.918636	0.781244	3.568076
H	2.693607	1.076898	1.916393
C	4.057908	-1.197027	3.405339
O	4.407500	-0.387309	4.224240
O	4.576813	-2.406559	3.248009
H	5.280911	-2.535403	3.900015
H	1.420455	0.536628	2.777686

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	1.442864
N1	C7	1.341993
N1	H2	1.004956
C3	C5	1.522271
C3	H18	1.089992
C3	H4	1.089317
C5	O16	1.334720
C5	O6	1.201512
C7	C8	1.540151
C7	O9	1.229527
C8	C12	1.534833
C8	N10	1.440410
C8	H11	1.093053
N10	C21	1.343861
N10	H13	1.009840
C12	S19	1.808388
C12	H15	1.090079
C12	H14	1.088591
O16	H17	0.967075
S19	H20	1.341625
C21	C23	1.518269
C21	O22	1.229733
C23	C26	1.529549
C23	H25	1.092623
C23	H24	1.092470
C26	C29	1.532012
C26	H27	1.092664
C26	H28	1.089301
C29	C34	1.527434
C29	N31	1.496795
C29	H30	1.092824
N31	H38	1.039956
N31	H33	1.029031
N31	H32	1.025920
C34	O36	1.325512
C34	O35	1.203518
O36	H37	0.968229

Total SCF energy

	Value	Units
Total Energy	-1406.26513034	Eh
Nuclear Repulsion	1834.19610492	Eh
Electronic Energy	-3240.46123525	Eh
One Electron Energy	-5552.54096021	Eh
Two Electron Energy	2312.07972496	Eh
Potential Energy	-2806.95214455	Eh
Kinetic Energy	1400.68701421	Eh
Virial Ratio	2.00398241
Dispersion correction	-0.080287256	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.71732	-3.34597	1.37135
y	0.47606	-0.46297	0.01308
z	-4.68803	5.03394	0.34591
μ [Debye]			3.59502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.26513034	Eh
Final Single Point Energy	-1406.35098612
Nuclear Repulsion	1834.19610492	Eh
Zero point vibrational energy	0.31126315	Eh
Dispersion correction	-0.080287256	Eh


Total enthalpy	-1406.01526802	Eh
Final Gibbs free energy	-1406.08061469	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License