/GSH GSH-H_ct_040_OptFreq

Title:	/GSH GSH-H_ct_040_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303093
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_040_OptFreq
N	-2.138420	-1.280105	-2.453878
H	-2.985773	-1.048350	-1.958765
C	-2.295832	-1.540372	-3.865627
H	-1.720767	-0.835860	-4.470969
C	-3.764382	-1.408886	-4.205399
O	-4.614671	-1.128395	-3.401574
C	-0.949197	-1.362765	-1.844374
C	-0.899424	-1.099787	-0.323768
O	0.083034	-1.640964	-2.446392
N	0.009692	0.000097	-0.055673
H	-0.489380	-2.007250	0.119064
C	-2.239374	-0.838837	0.359305
H	-0.375494	0.932964	-0.082812
H	-2.677878	0.106523	0.030864
H	-2.942450	-1.634119	0.107370
O	-3.990778	-1.640600	-5.499416
H	-4.939369	-1.545745	-5.662303
H	-1.952160	-2.543691	-4.126948
S	-2.131508	-0.887802	2.161540
H	-1.350507	0.187516	2.310598
C	1.366210	-0.022985	-0.032178
O	2.019486	1.005282	0.028252
C	2.070640	-1.369242	-0.055094
H	2.290764	-1.630328	0.983226
H	1.453261	-2.153819	-0.481154
C	3.386651	-1.277828	-0.820104
H	3.892278	-2.243996	-0.721589
H	4.027589	-0.511172	-0.380921
C	3.203094	-0.991614	-2.320003
H	2.362838	-1.543249	-2.741237
N	4.480090	-1.396723	-3.023647
H	5.131015	-0.604901	-2.902309
H	4.877477	-2.248424	-2.631013
C	3.117748	0.505386	-2.639634
O	4.131981	1.148440	-2.757706
O	1.891750	0.950777	-2.816114
H	1.925377	1.915588	-2.898515
H	4.340117	-1.529335	-4.025134

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	1.444144
N1	C7	1.338872
N1	H2	1.008392
C3	C5	1.513067
C3	H4	1.092463
C3	H18	1.092267
C5	O16	1.333951
C5	O6	1.203246
C7	C8	1.543981
C7	O9	1.226915
C8	C12	1.526483
C8	N10	1.451934
C8	H11	1.089828
N10	C21	1.356918
N10	H13	1.009626
C12	S19	1.806124
C12	H14	1.092641
C12	H15	1.090991
O16	H17	0.967137
S19	H20	1.337344
C21	C23	1.519590
C21	O22	1.219735
C23	C26	1.524953
C23	H24	1.093037
C23	H25	1.085470
C26	C29	1.537956
C26	H27	1.094918
C26	H28	1.091533
C29	C34	1.533120
C29	N31	1.513257
C29	H30	1.089848
N31	H32	1.032186
N31	H38	1.019880
N31	H33	1.018564
C34	O36	1.316279
C34	O35	1.206701
O36	H37	0.968907

Total SCF energy

	Value	Units
Total Energy	-1406.22417854	Eh
Nuclear Repulsion	1823.11656203	Eh
Electronic Energy	-3229.34074057	Eh
One Electron Energy	-5531.45208202	Eh
Two Electron Energy	2302.11134145	Eh
Potential Energy	-2806.86513516	Eh
Kinetic Energy	1400.64095662	Eh
Virial Ratio	2.00398619
Dispersion correction	-0.077824368	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.04958	-6.32808	3.72150
y	-5.73090	4.08972	-1.64118
z	-0.68506	-1.87451	-2.55957
μ [Debye]			12.21505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22417854	Eh
Final Single Point Energy	-1406.30706736
Nuclear Repulsion	1823.11656203	Eh
Zero point vibrational energy	0.31034724	Eh
Dispersion correction	-0.077824368	Eh


Total enthalpy	-1405.97195876	Eh
Final Gibbs free energy	-1406.03871089	Eh

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