/GSH GSH-H_ct_261_OptFreq

Title:	/GSH GSH-H_ct_261_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302880
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_261_OptFreq
N	-3.219400	-1.600525	-0.157434
H	-2.929971	-2.564326	-0.159527
C	-4.649795	-1.308210	-0.199007
H	-4.805853	-0.405314	-0.791148
C	-5.205746	-1.133599	1.218064
O	-5.948511	-1.922271	1.723639
C	-2.310861	-0.636958	0.066911
C	-0.875861	-1.125014	0.285561
O	-2.591083	0.547591	0.173209
N	0.009129	-0.014691	0.051751
H	-0.676901	-1.926555	-0.430787
C	-0.782031	-1.676141	1.739550
H	-0.420621	0.902106	0.071654
H	0.046085	-1.193884	2.252501
H	-1.691414	-1.468796	2.302372
O	-4.757379	-0.052284	1.876466
H	-4.175935	0.479653	1.309497
H	-5.165403	-2.141758	-0.667280
S	-0.541879	-3.476686	1.689800
H	-0.891491	-3.760204	2.950410
C	1.369788	-0.051216	0.043698
O	2.051468	0.949971	0.027789
C	2.054707	-1.418599	0.057000
H	1.348479	-2.247474	0.002251
H	2.675444	-1.455096	-0.841184
C	2.944597	-1.514624	1.296260
H	2.359671	-1.395022	2.214585
H	3.663530	-0.695823	1.273884
C	3.714369	-2.828299	1.371958
H	4.267444	-3.002542	0.447882
N	2.794565	-4.000235	1.604361
H	3.084977	-4.399426	2.515390
H	1.792520	-3.734606	1.658839
C	4.689882	-2.865463	2.549133
O	4.563461	-3.660808	3.446808
O	5.628826	-1.947408	2.443029
H	6.222946	-1.993713	3.207286
H	2.889589	-4.719678	0.890617

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	1.460550
N1	C7	1.343218
N1	H2	1.006323
C3	C5	1.532208
C3	H4	1.090966
C3	H18	1.086247
C5	O16	1.343044
C5	O6	1.195537
C7	C8	1.531415
C7	O9	1.221876
C8	C12	1.557764
C8	N10	1.438990
C8	H11	1.093255
N10	C21	1.361173
N10	H13	1.012718
C12	S19	1.817171
C12	H15	1.089375
C12	H14	1.086953
O16	H17	0.970818
S19	H20	1.338562
C21	C23	1.529388
C21	O22	1.211328
C23	C26	1.528689
C23	H25	1.092420
C23	H24	1.090316
C26	C29	1.524474
C26	H27	1.095337
C26	H28	1.089863
C29	C34	1.529296
C29	N31	1.507808
C29	H30	1.090949
N31	H33	1.038085
N31	H32	1.036179
N31	H38	1.017869
C34	O36	1.317459
C34	O35	1.205975
O36	H37	0.969129

Total SCF energy

	Value	Units
Total Energy	-1406.21126084	Eh
Nuclear Repulsion	1784.89037538	Eh
Electronic Energy	-3191.10163622	Eh
One Electron Energy	-5452.26845695	Eh
Two Electron Energy	2261.16682073	Eh
Potential Energy	-2806.82413564	Eh
Kinetic Energy	1400.61287479	Eh
Virial Ratio	2.00399710
Dispersion correction	-0.079322371	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.27647	-3.46956	4.80691
y	-6.11676	2.27532	-3.84144
z	-2.06126	1.80023	-0.26104
μ [Debye]			15.65450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21126084	Eh
Final Single Point Energy	-1406.29593751
Nuclear Repulsion	1784.89037538	Eh
Zero point vibrational energy	0.31055352	Eh
Dispersion correction	-0.079322371	Eh


Total enthalpy	-1405.96108743	Eh
Final Gibbs free energy	-1406.02751303	Eh

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