/GSH GSH-H_tt_078_OptFreq

Title:	/GSH GSH-H_tt_078_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302401
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_078_OptFreq
N	0.383113	2.140363	-2.145734
H	1.167111	2.295090	-1.525776
C	0.561998	2.388533	-3.573031
H	-0.338267	2.853320	-3.979547
C	0.836588	1.073394	-4.300409
O	1.903792	0.815776	-4.830556
C	-0.736538	1.556797	-1.674816
C	-0.799884	1.214498	-0.180298
O	-1.647077	1.202695	-2.425248
N	0.015204	0.007691	-0.009337
H	-1.828804	0.904385	-0.007022
C	-0.484752	2.371847	0.769042
H	-0.471662	-0.871569	-0.027887
H	0.478372	2.828782	0.567345
H	-1.254766	3.131827	0.626851
O	-0.114043	0.162354	-4.244811
H	-0.889197	0.511699	-3.725213
H	1.413583	3.047197	-3.712157
S	-0.563674	1.887492	2.505020
H	0.682179	1.407076	2.581099
C	1.365025	0.002643	-0.004238
O	2.031836	1.026218	0.038559
C	2.051312	-1.349140	-0.177592
H	2.354916	-1.729285	0.799825
H	1.363709	-2.080576	-0.610451
C	3.293200	-1.147660	-1.057236
H	3.770726	-2.106045	-1.275072
H	4.017308	-0.554668	-0.501033
C	2.953390	-0.401724	-2.364078
H	1.943841	-0.008971	-2.323123
N	2.988071	-1.278927	-3.586328
H	3.949220	-1.524673	-3.826329
H	2.445598	-2.130885	-3.455268
C	3.877638	0.786453	-2.619478
O	3.604148	1.920366	-2.373090
O	5.043751	0.361478	-3.136681
H	5.622415	1.123268	-3.284240
H	2.566869	-0.716270	-4.367028

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	1.459714
N1	C7	1.347565
N1	H2	1.011406
C3	C5	1.527766
C3	H4	1.091677
C3	H18	1.085537
C5	O16	1.317871
C5	O6	1.219158
C7	C8	1.534524
C7	O9	1.231916
C8	C12	1.529710
C8	N10	1.466281
C8	H11	1.088518
N10	C21	1.349840
N10	H13	1.005227
C12	S19	1.804009
C12	H15	1.091196
C12	H14	1.084933
O16	H17	0.996438
S19	H20	1.337437
C21	C23	1.525896
C21	O22	1.222364
C23	C26	1.535140
C23	H25	1.093235
C23	H24	1.091801
C26	C29	1.542636
C26	H27	1.092696
C26	H28	1.088730
C29	C34	1.526836
C29	N31	1.504853
C29	H30	1.084030
N31	H38	1.050470
N31	H32	1.020686
N31	H33	1.018472
C34	O36	1.344590
C34	O35	1.192167
O36	H37	0.967962

Total SCF energy

	Value	Units
Total Energy	-1406.22688324	Eh
Nuclear Repulsion	1966.17887842	Eh
Electronic Energy	-3372.40576167	Eh
One Electron Energy	-5815.32930725	Eh
Two Electron Energy	2442.92354558	Eh
Potential Energy	-2806.87056665	Eh
Kinetic Energy	1400.64368341	Eh
Virial Ratio	2.00398617
Dispersion correction	-0.085980254	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.34443	-2.21257	2.13187
y	-7.46011	4.66148	-2.79864
z	-0.13342	-1.37935	-1.51277
μ [Debye]			9.73403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22688324	Eh
Final Single Point Energy	-1406.3187631
Nuclear Repulsion	1966.17887842	Eh
Zero point vibrational energy	0.31182217	Eh
Dispersion correction	-0.085980254	Eh


Total enthalpy	-1405.98390875	Eh
Final Gibbs free energy	-1406.04798031	Eh

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