/GSH GSH-H_tt_268_OptFreq

Title:	/GSH GSH-H_tt_268_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302219
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_268_OptFreq
N	-1.494141	1.424385	2.926660
H	-1.367222	2.410465	2.774272
C	-2.206600	0.977779	4.095366
H	-2.402431	1.826356	4.752020
C	-1.444504	-0.054935	4.903361
O	-0.297553	-0.413182	4.738798
C	-1.369096	0.586592	1.871674
C	-0.714121	1.144878	0.601723
O	-1.727279	-0.578251	1.928407
N	0.023595	0.033659	0.024166
H	0.007728	1.923014	0.848926
C	-1.760978	1.710200	-0.362500
H	-0.421419	-0.856483	0.200105
H	-1.295561	1.894224	-1.328809
H	-2.565968	0.989038	-0.512851
O	-2.201236	-0.532299	5.881246
H	-1.690800	-1.182737	6.383242
H	-3.169120	0.531811	3.834521
S	-2.535018	3.230008	0.244762
H	-1.534195	4.056021	-0.082332
C	1.380060	0.051889	0.028671
O	2.042697	1.076748	0.026497
C	2.036825	-1.320751	0.081163
H	1.419059	-1.992978	0.678661
H	2.077764	-1.737568	-0.927659
C	3.458180	-1.258697	0.642213
H	4.129796	-0.848365	-0.115219
H	3.782233	-2.280644	0.865160
C	3.626153	-0.391680	1.898750
H	3.547203	0.657695	1.624230
N	4.987731	-0.652096	2.497148
H	4.780578	-1.179410	3.372118
H	5.585782	-1.198405	1.880024
C	2.662767	-0.686454	3.057258
O	3.071600	-1.246489	4.053070
O	1.459523	-0.249544	2.829108
H	0.821826	-0.362301	3.595859
H	5.473912	0.207660	2.744587

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	1.439767
N1	C7	1.352970
N1	H2	1.005825
C3	C5	1.516623
C3	H18	1.092416
C3	H4	1.090700
C5	O16	1.325435
C5	O6	1.212814
C7	C8	1.534096
C7	O9	1.219989
C8	C12	1.531413
C8	N10	1.453480
C8	H11	1.089803
N10	C21	1.356595
N10	H13	1.010616
C12	S19	1.810448
C12	H15	1.091187
C12	H14	1.088224
O16	H17	0.967272
S19	H20	1.338258
C21	C23	1.522576
C21	O22	1.220421
C23	C26	1.529339
C23	H25	1.092307
C23	H24	1.091113
C26	C29	1.535845
C26	H28	1.095030
C26	H27	1.092311
C29	C34	1.535300
C29	N31	1.509898
C29	H30	1.087558
N31	H32	1.042375
N31	H33	1.018313
N31	H38	1.018223
C34	O36	1.300284
C34	O35	1.213435
O36	H37	1.003633

Total SCF energy

	Value	Units
Total Energy	-1406.24298006	Eh
Nuclear Repulsion	1883.80281993	Eh
Electronic Energy	-3290.04579999	Eh
One Electron Energy	-5653.15360294	Eh
Two Electron Energy	2363.10780295	Eh
Potential Energy	-2806.89220299	Eh
Kinetic Energy	1400.64922293	Eh
Virial Ratio	2.00399369
Dispersion correction	-0.079540146	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.24032	-6.64225	4.59806
y	-2.70505	1.88884	-0.81621
z	-5.55984	6.33010	0.77026
μ [Debye]			12.03044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24298006	Eh
Final Single Point Energy	-1406.32870063
Nuclear Repulsion	1883.80281993	Eh
Zero point vibrational energy	0.31035908	Eh
Dispersion correction	-0.079540146	Eh


Total enthalpy	-1405.99409083	Eh
Final Gibbs free energy	-1406.05947492	Eh

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