/GSH GSH-H_tc_131_OptFreq

Title:	/GSH GSH-H_tc_131_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302713
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_tc_131_OptFreq
N	-0.641138	1.937645	-2.254720
H	-0.472236	2.724018	-2.862509
C	-1.051144	0.684056	-2.847867
H	-1.557585	0.057521	-2.119760
C	0.158163	-0.094894	-3.364295
O	0.630695	-1.046585	-2.807876
C	-0.508141	2.273053	-0.931784
C	-0.872670	1.218238	0.132602
O	-0.180171	3.394023	-0.621261
N	-0.023423	0.025226	0.075960
H	-1.889863	0.880471	-0.079594
C	-0.862895	1.843981	1.527326
H	-0.466651	-0.864284	0.233963
H	-0.959784	1.045871	2.264703
H	0.077282	2.363563	1.699904
O	0.744817	0.372546	-4.484678
H	0.247120	1.090702	-4.887953
H	-1.754129	0.875696	-3.663592
S	-2.260072	2.947447	1.817123
H	-1.791394	3.971952	1.098220
C	1.306184	0.040333	-0.045499
O	1.911088	1.108055	-0.231576
C	1.997343	-1.305321	0.034096
H	1.593554	-1.844734	0.894139
H	1.703501	-1.874761	-0.850060
C	3.523265	-1.275945	0.170536
H	3.851284	-2.305267	0.313199
H	3.821186	-0.725306	1.066987
C	4.319231	-0.730529	-1.024657
H	5.354792	-1.064975	-0.946234
N	4.319029	0.767848	-1.023023
H	3.324070	1.065162	-0.708026
H	5.000190	1.133799	-0.362565
C	3.780812	-1.280426	-2.342706
O	3.615700	-2.448824	-2.517481
O	3.530200	-0.310100	-3.233238
H	3.073125	-0.692028	-3.997666
H	4.516419	1.139856	-1.950162

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	1.446172
N1	C7	1.371257
N1	H2	1.008126
C3	C5	1.528360
C3	H18	1.093765
C3	H4	1.085895
C5	O16	1.348303
C5	O6	1.199418
C7	C8	1.542217
C7	O9	1.208537
C8	C12	1.528694
C8	N10	1.465506
C8	H11	1.092609
N10	C21	1.335229
N10	H13	1.006302
C12	S19	1.803808
C12	H14	1.090913
C12	H15	1.087971
O16	H17	0.962331
S19	H20	1.336447
C21	C23	1.514867
C21	O22	1.241194
C23	C26	1.532291
C23	H24	1.092559
C23	H25	1.091942
C26	C29	1.536075
C26	H28	1.093428
C26	H27	1.089703
C29	C34	1.526281
C29	N31	1.498378
C29	H30	1.091050
N31	H32	1.085155
N31	H38	1.018302
N31	H33	1.016910
C34	O36	1.340666
C34	O35	1.192880
O36	H37	0.969091

Total SCF energy

	Value	Units
Total Energy	-1406.22674686	Eh
Nuclear Repulsion	1928.88642992	Eh
Electronic Energy	-3335.11317678	Eh
One Electron Energy	-5741.59526085	Eh
Two Electron Energy	2406.48208407	Eh
Potential Energy	-2806.85463446	Eh
Kinetic Energy	1400.62788760	Eh
Virial Ratio	2.00399739
Dispersion correction	-0.082136247	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.48666	-3.11394	2.37272
y	-3.04684	2.42383	-0.62300
z	3.84759	-4.70237	-0.85478
μ [Debye]			6.60308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22674686	Eh
Final Single Point Energy	-1406.31476757
Nuclear Repulsion	1928.88642992	Eh
Zero point vibrational energy	0.30961908	Eh
Dispersion correction	-0.082136247	Eh


Total enthalpy	-1405.98114225	Eh
Final Gibbs free energy	-1406.04635817	Eh

Report data

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