/GSH GSH-H_ct_181_OptFreq

Title:	/GSH GSH-H_ct_181_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302954
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_181_OptFreq
N	-1.357474	-3.519465	0.395928
H	-2.046204	-3.575135	-0.330193
C	-1.145141	-4.657659	1.263110
H	-1.810253	-5.464900	0.955037
C	-1.482776	-4.314064	2.705634
O	-2.458823	-3.735062	3.069821
C	-0.725407	-2.361586	0.684058
C	-1.003134	-1.168641	-0.237103
O	0.000865	-2.276464	1.661200
N	-0.046747	-0.092860	-0.075295
H	-1.950657	-0.769376	0.144378
C	-1.248815	-1.523559	-1.710920
H	-0.439399	0.835814	-0.049519
H	-2.097955	-2.199831	-1.816666
H	-1.524737	-0.616540	-2.245955
O	-0.541942	-4.796241	3.571014
H	-0.867511	-4.619871	4.465564
H	-0.117038	-5.008863	1.189832
S	0.141714	-2.302489	-2.566021
H	0.769334	-1.171537	-2.906664
C	1.317201	-0.042391	-0.011566
O	1.883894	1.032457	0.039030
C	2.163199	-1.305615	0.057548
H	1.597982	-2.216611	-0.095912
H	2.875279	-1.210383	-0.768353
C	2.886306	-1.290382	1.413559
H	2.167268	-1.094364	2.208750
H	3.618768	-0.481736	1.431393
C	3.568347	-2.613929	1.765483
H	4.225864	-2.498219	2.625593
N	4.381870	-3.119476	0.598911
H	3.752425	-3.760231	0.085456
H	4.690045	-2.361304	-0.007862
C	2.538376	-3.712343	2.019645
O	2.278504	-4.518556	1.153073
O	2.016691	-3.629155	3.213282
H	1.202530	-4.172077	3.288372
H	5.195315	-3.655679	0.897696

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	1.446574
N1	C7	1.350263
N1	H2	1.002347
C3	C5	1.520832
C3	H4	1.090377
C3	H18	1.088903
C5	O16	1.366216
C5	O6	1.191865
C7	C8	1.532575
C7	O9	1.220460
C8	C12	1.535729
C8	N10	1.448504
C8	H11	1.096695
N10	C21	1.366368
N10	H13	1.008601
C12	S19	1.808729
C12	H14	1.090672
C12	H15	1.088613
O16	H17	0.968154
S19	H20	1.337534
C21	C23	1.521915
C21	O22	1.216141
C23	C26	1.536841
C23	H25	1.094641
C23	H24	1.083021
C26	C29	1.529970
C26	H28	1.091204
C26	H27	1.089847
C29	C34	1.527073
C29	N31	1.509400
C29	H30	1.088810
N31	H32	1.034603
N31	H38	1.019058
N31	H33	1.018808
C34	O36	1.305314
C34	O35	1.211800
O36	H37	0.981459

Total SCF energy

	Value	Units
Total Energy	-1406.22051090	Eh
Nuclear Repulsion	1953.48173750	Eh
Electronic Energy	-3359.70224840	Eh
One Electron Energy	-5791.07163870	Eh
Two Electron Energy	2431.36939031	Eh
Potential Energy	-2807.69768950	Eh
Kinetic Energy	1401.47717860	Eh
Virial Ratio	2.00338452
Dispersion correction	-0.084105713	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.16215	-4.09521	3.06694
y	1.10636	-2.71473	-1.60837
z	-4.34665	3.93841	-0.40824
μ [Debye]			8.86340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2205109	Eh
Final Single Point Energy	-1406.30498368
Nuclear Repulsion	1953.4817375	Eh
Zero point vibrational energy	0.31108622	Eh
Dispersion correction	-0.084105713	Eh


Total enthalpy	-1405.97225323	Eh
Final Gibbs free energy	-1406.0407398	Eh

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