/GSH GSH-H_ct_162_OptFreq

Title:	/GSH GSH-H_ct_162_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302972
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_ct_162_OptFreq
N	-1.184563	-0.123074	-2.283499
H	-0.345418	0.404056	-2.120190
C	-1.819104	-0.048278	-3.575591
H	-2.889596	0.122710	-3.451995
C	-1.566863	-1.305916	-4.407324
O	-0.466295	-1.794249	-4.537500
C	-1.640554	-1.046628	-1.401781
C	-0.923096	-1.172863	-0.049771
O	-2.575994	-1.776391	-1.667402
N	0.110522	-0.171348	0.159163
H	-0.464001	-2.160340	-0.046259
C	-1.938419	-1.148544	1.092672
H	-0.171880	0.724141	0.533393
H	-2.397960	-0.162889	1.188415
H	-2.732550	-1.853501	0.852846
O	-2.591161	-1.832696	-5.053935
H	-3.427664	-1.451285	-4.765840
H	-1.393076	0.789800	-4.128639
S	-1.235337	-1.682513	2.666397
H	-0.558163	-0.563313	2.946828
C	1.430782	-0.295729	-0.033080
O	2.182312	0.659893	0.207183
C	1.960133	-1.618364	-0.548895
H	1.955812	-2.316216	0.293807
H	1.276827	-2.034856	-1.288750
C	3.373407	-1.552145	-1.137210
H	3.618138	-2.542250	-1.519810
H	4.104506	-1.324046	-0.358623
C	3.552320	-0.550820	-2.294126
H	4.369652	-0.863448	-2.943687
N	3.861637	0.815319	-1.762730
H	3.304120	0.913735	-0.859285
H	4.854642	0.941222	-1.586157
C	2.271844	-0.425496	-3.116215
O	1.648277	0.616445	-3.148168
O	1.948026	-1.553412	-3.677187
H	1.019906	-1.532466	-4.067921
H	3.523267	1.526151	-2.413881

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	1.441436
N1	C7	1.355842
N1	H2	1.004341
C3	C5	1.528744
C3	H4	1.091085
C3	H18	1.090751
C5	O16	1.320905
C5	O6	1.211059
C7	C8	1.535777
C7	O9	1.215795
C8	C12	1.528610
C8	N10	1.454322
C8	H11	1.088986
N10	C21	1.339968
N10	H13	1.010792
C12	S19	1.804455
C12	H14	1.091724
C12	H15	1.088634
O16	H17	0.963437
S19	H20	1.337840
C21	C23	1.515137
C21	O22	1.239249
C23	C26	1.532267
C23	H24	1.094149
C23	H25	1.089843
C26	C29	1.540492
C26	H28	1.092123
C26	H27	1.089304
C29	C34	1.526812
C29	N31	1.498130
C29	H30	1.089815
N31	H32	1.066172
N31	H38	1.021653
N31	H33	1.016410
C34	O36	1.300670
C34	O35	1.214701
O36	H37	1.007233

Total SCF energy

	Value	Units
Total Energy	-1406.25346536	Eh
Nuclear Repulsion	1917.65779498	Eh
Electronic Energy	-3323.91126033	Eh
One Electron Energy	-5718.51396080	Eh
Two Electron Energy	2394.60270047	Eh
Potential Energy	-2807.74612354	Eh
Kinetic Energy	1401.49265818	Eh
Virial Ratio	2.00339695
Dispersion correction	-0.082785495	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.89619	-5.79637	3.09982
y	3.54232	-1.34068	2.20164
z	2.93682	-3.25140	-0.31457
μ [Debye]			9.69722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25346536	Eh
Final Single Point Energy	-1406.33724072
Nuclear Repulsion	1917.65779498	Eh
Zero point vibrational energy	0.31051388	Eh
Dispersion correction	-0.082785495	Eh


Total enthalpy	-1406.00383888	Eh
Final Gibbs free energy	-1406.0734506	Eh

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