/GSH GSH-H_cc_248_OptFreq

Title:	/GSH GSH-H_cc_248_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303259
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_248_OptFreq
N	-0.621776	-2.106275	2.080794
H	-0.386768	-2.923881	2.621923
C	-0.895724	-0.889306	2.786273
H	-1.576639	-0.251460	2.220163
C	0.351848	-0.078340	3.130905
O	1.478227	-0.479390	2.967479
C	-0.575007	-2.316138	0.728011
C	-0.906070	-1.129217	-0.190081
O	-0.306713	-3.405317	0.274825
N	-0.004032	0.001890	0.009893
H	-1.892255	-0.765356	0.113447
C	-1.013516	-1.568858	-1.649669
H	-0.405637	0.912266	-0.164123
H	-0.050251	-1.915675	-2.019474
H	-1.699390	-2.407928	-1.738882
O	0.145969	1.129431	3.652347
H	-0.790567	1.338608	3.744746
H	-1.403647	-1.123136	3.727093
S	-1.527115	-0.208913	-2.726993
H	-2.841987	-0.311484	-2.501027
C	1.349450	0.028201	-0.000158
O	1.921968	1.120429	0.029382
C	2.124569	-1.275290	-0.013417
H	1.849663	-1.863766	0.862085
H	1.805661	-1.859665	-0.877465
C	3.639009	-1.080006	-0.071380
H	3.897240	-0.321363	-0.813413
H	4.104011	-2.011669	-0.391655
C	4.291661	-0.727490	1.267812
H	4.054970	-1.495862	2.006852
N	3.787116	0.578099	1.813138
H	4.551813	1.148109	2.170148
H	3.254835	1.068609	1.055639
C	5.811704	-0.724532	1.123076
O	6.410432	-1.612152	0.597754
O	6.381047	0.367976	1.668164
H	7.340576	0.302474	1.561463
H	3.089915	0.401481	2.548914

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	1.433095
N1	C7	1.369763
N1	H2	1.008231
C3	C5	1.527375
C3	H18	1.094443
C3	H4	1.091317
C5	O16	1.331540
C5	O6	1.206764
C7	C8	1.536645
C7	O9	1.209822
C8	C12	1.528145
C8	N10	1.460502
C8	H11	1.094114
N10	C21	1.353775
N10	H13	1.010125
C12	S19	1.809381
C12	H14	1.088539
C12	H15	1.087392
O16	H17	0.964050
S19	H20	1.338084
C21	C23	1.516600
C21	O22	1.233536
C23	C26	1.528079
C23	H25	1.090768
C23	H24	1.090129
C26	C29	1.530901
C26	H27	1.092170
C26	H28	1.089403
C29	C34	1.526921
C29	N31	1.502168
C29	H30	1.092061
N31	H33	1.047725
N31	H38	1.028907
N31	H32	1.018395
C34	O36	1.347162
C34	O35	1.192605
O36	H37	0.967663

Total SCF energy

	Value	Units
Total Energy	-1406.23544036	Eh
Nuclear Repulsion	1878.60382908	Eh
Electronic Energy	-3284.83926944	Eh
One Electron Energy	-5640.58720142	Eh
Two Electron Energy	2355.74793198	Eh
Potential Energy	-2806.88243936	Eh
Kinetic Energy	1400.64699900	Eh
Virial Ratio	2.00398990
Dispersion correction	-0.082867573	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.70806	2.51109	-0.19696
y	-0.17883	1.67450	1.49567
z	1.71914	0.89460	2.61374
μ [Debye]			7.67079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23544036	Eh
Final Single Point Energy	-1406.32288624
Nuclear Repulsion	1878.60382908	Eh
Zero point vibrational energy	0.31040015	Eh
Dispersion correction	-0.082867573	Eh


Total enthalpy	-1405.98877506	Eh
Final Gibbs free energy	-1406.0542512	Eh

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