/GSH GSH-H_tt_143_OptFreq

Title:	/GSH GSH-H_tt_143_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302337
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_143_OptFreq
N	0.064198	1.530743	2.503578
H	-0.138799	0.550331	2.597583
C	0.813195	2.205606	3.552386
H	0.387118	3.191464	3.739919
C	2.260035	2.307973	3.078433
O	3.115482	1.510880	3.409831
C	-0.193455	2.156912	1.332604
C	-0.740571	1.283132	0.195674
O	0.020924	3.347732	1.169314
N	-0.024554	0.016644	0.133890
H	-0.538592	1.858348	-0.708520
C	-2.249629	1.055855	0.305159
H	-0.530580	-0.825742	0.357576
H	-2.736176	2.021175	0.436497
H	-2.620799	0.621238	-0.620850
O	2.531955	3.254345	2.195573
H	1.703142	3.660150	1.863207
H	0.780404	1.610412	4.460635
S	-2.714792	-0.031741	1.689897
H	-3.282459	-1.000901	0.965874
C	1.316251	0.003763	0.051824
O	1.939728	1.059966	-0.080894
C	2.028357	-1.325718	0.169287
H	1.309887	-2.129280	0.336558
H	2.505763	-1.528797	-0.792756
C	3.062923	-1.350643	1.311253
H	3.286339	-2.394019	1.532340
H	2.639094	-0.922617	2.223050
C	4.418147	-0.677351	1.059052
H	5.083588	-0.947813	1.882414
N	4.336109	0.807099	1.020855
H	3.506293	1.076724	0.436841
H	4.164096	1.192528	1.967684
C	5.107407	-1.115057	-0.227710
O	5.608972	-0.340166	-0.995149
O	5.101811	-2.440398	-0.363651
H	5.597189	-2.671705	-1.162685
H	5.179789	1.196260	0.600944

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	1.454797
N1	C7	1.352647
N1	H2	1.005610
C3	C5	1.525928
C3	H4	1.090241
C3	H18	1.086392
C5	O16	1.322498
C5	O6	1.215307
C7	C8	1.534743
C7	O9	1.220932
C8	C12	1.529999
C8	N10	1.456190
C8	H11	1.090521
N10	C21	1.343376
N10	H13	1.007825
C12	S19	1.821192
C12	H14	1.088954
C12	H15	1.088187
O16	H17	0.980855
S19	H20	1.336311
C21	C23	1.512750
C21	O22	1.233654
C23	C26	1.541115
C23	H25	1.093016
C23	H24	1.090821
C26	C29	1.534132
C26	H28	1.092800
C26	H27	1.089692
C29	C34	1.523950
C29	N31	1.487206
C29	H30	1.092651
N31	H32	1.049936
N31	H33	1.036643
N31	H38	1.019592
C34	O36	1.332306
C34	O35	1.200411
O36	H37	0.968172

Total SCF energy

	Value	Units
Total Energy	-1406.25511740	Eh
Nuclear Repulsion	1922.58562680	Eh
Electronic Energy	-3328.84074420	Eh
One Electron Energy	-5728.34662405	Eh
Two Electron Energy	2399.50587985	Eh
Potential Energy	-2806.92859578	Eh
Kinetic Energy	1400.67347837	Eh
Virial Ratio	2.00398497
Dispersion correction	-0.083900610	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.57918	1.85240	0.27322
y	-6.25658	3.96733	-2.28924
z	0.15592	-0.26360	-0.10768
μ [Debye]			5.86648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2551174	Eh
Final Single Point Energy	-1406.34735539
Nuclear Repulsion	1922.5856268	Eh
Zero point vibrational energy	0.31137697	Eh
Dispersion correction	-0.083900610	Eh


Total enthalpy	-1406.01009278	Eh
Final Gibbs free energy	-1406.07444513	Eh

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