/GSH GSH-H_cc_318_OptFreq

Title:	/GSH GSH-H_cc_318_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303192
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_cc_318_OptFreq
N	-2.153692	-3.090770	0.122777
H	-2.024921	-4.004083	0.532318
C	-3.383072	-2.876386	-0.590222
H	-4.215930	-3.288357	-0.018595
C	-3.379108	-3.522714	-1.970760
O	-2.398417	-3.950430	-2.521104
C	-0.998574	-2.370390	0.120703
C	-1.023684	-0.981342	-0.530479
O	-0.002412	-2.811958	0.654169
N	-0.026949	-0.058100	-0.005940
H	-1.974309	-0.527458	-0.236211
C	-1.057616	-1.007489	-2.070229
H	-0.372141	0.891092	0.021669
H	-1.999982	-1.404909	-2.437063
H	-0.982592	0.020414	-2.426479
O	-4.605459	-3.531927	-2.497374
H	-4.563998	-3.943809	-3.371539
H	-3.602907	-1.814318	-0.710521
S	0.251367	-1.902490	-2.934104
H	-0.088037	-3.139674	-2.548187
C	1.349287	-0.001991	-0.036378
O	1.877975	1.098130	-0.068468
C	2.209255	-1.245289	0.091713
H	2.080333	-1.613940	1.109120
H	1.831411	-2.054560	-0.528415
C	3.685668	-0.942288	-0.149230
H	4.276336	-1.848925	0.016428
H	4.042856	-0.194369	0.556046
C	3.976059	-0.389871	-1.536219
H	3.422791	0.540923	-1.676456
N	3.489447	-1.345391	-2.596720
H	3.912475	-2.265572	-2.472163
H	2.458318	-1.462018	-2.553855
C	5.453736	-0.086272	-1.746413
O	6.153028	0.392674	-0.910593
O	5.851756	-0.401850	-2.999565
H	6.781948	-0.152873	-3.097580
H	3.750347	-1.017194	-3.526693

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	1.437255
N1	C7	1.361341
N1	H2	1.009181
C3	C5	1.524349
C3	H18	1.091232
C3	H4	1.090931
C5	O16	1.334670
C5	O6	1.203152
C7	C8	1.534315
C7	O9	1.213222
C8	C12	1.540346
C8	N10	1.456365
C8	H11	1.093751
N10	C21	1.377716
N10	H13	1.010389
C12	S19	1.805753
C12	H15	1.090471
C12	H14	1.086537
O16	H17	0.967228
S19	H20	1.339683
C21	C23	1.517149
C21	O22	1.220986
C23	C26	1.526322
C23	H24	1.089790
C23	H25	1.087311
C26	C29	1.520931
C26	H27	1.094679
C26	H28	1.088292
C29	C34	1.523116
C29	N31	1.508135
C29	H30	1.091856
N31	H33	1.038589
N31	H32	1.020392
N31	H38	1.020114
C34	O36	1.352183
C34	O35	1.190375
O36	H37	0.967912

Total SCF energy

	Value	Units
Total Energy	-1406.21375248	Eh
Nuclear Repulsion	1834.68590492	Eh
Electronic Energy	-3240.89965739	Eh
One Electron Energy	-5553.68425148	Eh
Two Electron Energy	2312.78459408	Eh
Potential Energy	-2806.85244123	Eh
Kinetic Energy	1400.63868876	Eh
Virial Ratio	2.00398037
Dispersion correction	-0.081480571	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67907	0.91138	0.23230
y	-0.39333	-0.34821	-0.74154
z	-0.68713	-1.58827	-2.27541
μ [Debye]			6.11160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21375248	Eh
Final Single Point Energy	-1406.29981139
Nuclear Repulsion	1834.68590492	Eh
Zero point vibrational energy	0.31065684	Eh
Dispersion correction	-0.081480571	Eh


Total enthalpy	-1405.96488294	Eh
Final Gibbs free energy	-1406.03116255	Eh

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