/GSH GSH-H_ct_212_OptFreq

Title:	/GSH GSH-H_ct_212_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302926
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_212_OptFreq
N	-1.834824	-1.619475	2.405721
H	-2.528076	-0.913286	2.236308
C	-1.869230	-2.365874	3.647925
H	-2.891554	-2.390426	4.023843
C	-0.973238	-1.732038	4.699681
O	0.102136	-2.161869	5.056479
C	-0.912083	-1.914504	1.463546
C	-1.003836	-1.123220	0.143200
O	-0.061443	-2.769836	1.647331
N	-0.051672	-0.015324	0.070324
H	-1.984995	-0.647170	0.102451
C	-0.917650	-2.090088	-1.037927
H	-0.443587	0.912855	0.094290
H	-0.916154	-1.533537	-1.973707
H	-0.003057	-2.676884	-0.985572
O	-1.509536	-0.625548	5.204279
H	-0.887654	-0.239694	5.836341
H	-1.515766	-3.376898	3.460604
S	-2.261551	-3.298848	-1.013192
H	-3.214435	-2.485502	-1.484359
C	1.309595	0.008999	0.082832
O	1.913751	1.069108	0.099390
C	2.072650	-1.302873	0.073065
H	1.495470	-2.101106	0.531797
H	2.245858	-1.574992	-0.970879
C	3.426888	-1.167779	0.769464
H	4.119678	-0.596806	0.148109
H	3.833036	-2.175280	0.905436
C	3.348508	-0.466446	2.131856
H	3.319952	0.612761	2.002889
N	4.599813	-0.818741	2.911233
H	4.515481	-1.783072	3.246084
H	5.429128	-0.736760	2.322075
C	2.141413	-0.878490	2.974139
O	1.139147	-0.223665	3.003944
O	2.363442	-2.016990	3.623163
H	1.544853	-2.270791	4.120413
H	4.722112	-0.216640	3.725957

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	1.449609
N1	C7	1.351365
N1	H2	1.003993
C3	C5	1.520112
C3	H4	1.089524
C3	H18	1.087288
C5	O16	1.329118
C5	O6	1.211812
C7	C8	1.542032
C7	O9	1.220229
C8	C12	1.528831
C8	N10	1.462655
C8	H11	1.091310
N10	C21	1.361542
N10	H13	1.007813
C12	S19	1.807701
C12	H14	1.088777
C12	H15	1.087911
O16	H17	0.967018
S19	H20	1.338476
C21	C23	1.517681
C21	O22	1.220291
C23	C26	1.528785
C23	H25	1.092643
C23	H24	1.086622
C26	C29	1.534315
C26	H28	1.094762
C26	H27	1.091811
C29	C34	1.528496
C29	N31	1.515686
C29	H30	1.087261
N31	H32	1.024291
N31	H33	1.020584
N31	H38	1.020420
C34	O36	1.329177
C34	O35	1.197590
O36	H37	0.990838

Total SCF energy

	Value	Units
Total Energy	-1406.22082986	Eh
Nuclear Repulsion	1927.17182841	Eh
Electronic Energy	-3333.39265826	Eh
One Electron Energy	-5740.06916854	Eh
Two Electron Energy	2406.67651028	Eh
Potential Energy	-2806.85127110	Eh
Kinetic Energy	1400.63044124	Eh
Virial Ratio	2.00399134
Dispersion correction	-0.082803999	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.05086	-5.50022	3.55064
y	0.87093	0.10166	0.97260
z	-4.17485	5.77030	1.59546
μ [Debye]			10.19843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22082986	Eh
Final Single Point Energy	-1406.30865379
Nuclear Repulsion	1927.17182841	Eh
Zero point vibrational energy	0.31123916	Eh
Dispersion correction	-0.082803999	Eh


Total enthalpy	-1405.97291167	Eh
Final Gibbs free energy	-1406.03856292	Eh

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