/GSH GSH-H_ct_301_OptFreq

Title:	/GSH GSH-H_ct_301_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302842
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_301_OptFreq
N	-0.810875	-2.451030	-2.633841
H	-1.551627	-2.954612	-2.167163
C	-0.558706	-2.692474	-4.040738
H	0.509262	-2.662185	-4.245578
C	-1.224929	-1.696014	-4.977652
O	-0.860077	-1.505163	-6.100007
C	-0.352830	-1.341100	-2.049581
C	-0.810758	-1.082577	-0.601503
O	0.412416	-0.563681	-2.621608
N	-0.014502	-0.016810	-0.021385
H	-0.693015	-2.001523	-0.023259
C	-2.285886	-0.652220	-0.527613
H	-0.399947	0.913499	-0.109467
H	-2.493497	-0.370231	0.504876
H	-2.453900	0.226626	-1.151014
O	-2.293574	-1.082046	-4.422769
H	-2.663254	-0.499070	-5.100030
H	-0.927583	-3.686116	-4.297222
S	-3.493927	-1.928007	-0.952113
H	-3.595813	-1.631084	-2.252915
C	1.342235	-0.001028	-0.027963
O	1.964645	1.054098	-0.026418
C	2.073745	-1.338210	0.022553
H	1.946014	-1.723750	1.037731
H	1.615533	-2.073959	-0.641032
C	3.565008	-1.176081	-0.266168
H	4.108985	-2.059859	0.065771
H	3.946591	-0.325365	0.297343
C	3.908971	-0.978274	-1.749341
H	4.955693	-0.683137	-1.832905
N	3.074991	0.096202	-2.372686
H	3.486761	0.441103	-3.236930
H	2.115378	-0.251790	-2.598455
C	3.704989	-2.246145	-2.568362
O	2.881870	-2.352532	-3.437188
O	4.548251	-3.200007	-2.183936
H	4.404675	-3.986997	-2.728682
H	2.944368	0.861270	-1.695079

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	1.449567
N1	C7	1.335331
N1	H2	1.009998
C3	C5	1.521379
C3	H18	1.090495
C3	H4	1.087857
C5	O16	1.351612
C5	O6	1.195501
C7	C8	1.540604
C7	O9	1.231745
C8	C12	1.538398
C8	N10	1.451351
C8	H11	1.092104
N10	C21	1.356845
N10	H13	1.010842
C12	S19	1.807539
C12	H15	1.090517
C12	H14	1.090254
O16	H17	0.967061
S19	H20	1.338144
C21	C23	1.525029
C21	O22	1.225025
C23	C26	1.527583
C23	H24	1.093409
C23	H25	1.091618
C26	C29	1.535331
C26	H27	1.089568
C26	H28	1.089435
C29	C34	1.523122
C29	N31	1.496189
C29	H30	1.090741
N31	H33	1.045432
N31	H38	1.030312
N31	H32	1.017560
C34	O36	1.329935
C34	O35	1.201541
O36	H37	0.967841

Total SCF energy

	Value	Units
Total Energy	-1406.24698777	Eh
Nuclear Repulsion	1906.79549525	Eh
Electronic Energy	-3313.04248303	Eh
One Electron Energy	-5697.08732584	Eh
Two Electron Energy	2384.04484281	Eh
Potential Energy	-2806.92112625	Eh
Kinetic Energy	1400.67413848	Eh
Virial Ratio	2.00397869
Dispersion correction	-0.083099231	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.06362	-4.10717	1.95645
y	0.78442	-1.01977	-0.23535
z	6.27464	-5.50555	0.76909
μ [Debye]			5.37672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24698777	Eh
Final Single Point Energy	-1406.33548449
Nuclear Repulsion	1906.79549525	Eh
Zero point vibrational energy	0.31138033	Eh
Dispersion correction	-0.083099231	Eh


Total enthalpy	-1406.00014017	Eh
Final Gibbs free energy	-1406.06520205	Eh

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