/GSH GSH-H_tc_136_OptFreq

Title:	/GSH GSH-H_tc_136_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302709
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_tc_136_OptFreq
N	-1.054911	1.919896	-2.322635
H	-1.673181	2.045020	-3.110080
C	0.352537	2.090862	-2.552290
H	0.547591	3.072839	-2.997775
C	0.955537	1.071385	-3.503819
O	2.106699	0.684038	-3.447581
C	-1.687849	1.374325	-1.241058
C	-0.924871	1.130574	0.079602
O	-2.865805	1.098978	-1.283773
N	0.025785	0.011568	-0.037941
H	-1.717553	0.754792	0.728005
C	-0.376576	2.393520	0.743269
H	-0.414667	-0.893854	-0.044176
H	0.111146	2.117417	1.677107
H	0.341520	2.918907	0.124102
O	0.110093	0.666221	-4.439503
H	0.566669	0.064796	-5.044521
H	0.916544	2.045322	-1.626424
S	-1.803789	3.470356	1.070411
H	-1.086237	4.495082	1.542338
C	1.363769	0.019357	-0.014692
O	2.033853	1.060046	0.003926
C	2.036566	-1.344457	-0.000375
H	2.587564	-1.406187	0.942481
H	1.287198	-2.136573	0.022041
C	2.983489	-1.624624	-1.178637
H	2.477460	-1.454283	-2.131519
H	3.240188	-2.683029	-1.143232
C	4.312138	-0.864008	-1.170513
H	4.768761	-0.925021	-0.178950
N	4.128718	0.577345	-1.490059
H	5.025664	1.049395	-1.584243
H	3.604490	0.686110	-2.372722
C	5.323802	-1.406508	-2.176163
O	5.877587	-0.703962	-2.976738
O	5.521092	-2.712842	-2.023833
H	6.193144	-3.003215	-2.657376
H	3.506903	0.990996	-0.756314

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	1.436273
N1	C7	1.366772
N1	H2	1.008952
C3	C5	1.519325
C3	H4	1.095802
C3	H18	1.085083
C5	O16	1.324552
C5	O6	1.215884
C7	C8	1.544569
C7	O9	1.210463
C8	C12	1.528435
C8	N10	1.473003
C8	H11	1.090864
N10	C21	1.338209
N10	H13	1.006889
C12	S19	1.817563
C12	H14	1.089109
C12	H15	1.084002
O16	H17	0.967585
S19	H20	1.337034
C21	C23	1.520806
C21	O22	1.237899
C23	C26	1.537354
C23	H24	1.093795
C23	H25	1.090643
C26	C29	1.530984
C26	H27	1.092275
C26	H28	1.089665
C29	C34	1.526140
C29	N31	1.487700
C29	H30	1.093355
N31	H38	1.046968
N31	H33	1.032346
N31	H32	1.017946
C34	O36	1.329901
C34	O35	1.200487
O36	H37	0.968167

Total SCF energy

	Value	Units
Total Energy	-1406.23564789	Eh
Nuclear Repulsion	1858.05344681	Eh
Electronic Energy	-3264.28909470	Eh
One Electron Energy	-5599.50243809	Eh
Two Electron Energy	2335.21334339	Eh
Potential Energy	-2806.88778837	Eh
Kinetic Energy	1400.65214048	Eh
Virial Ratio	2.00398636
Dispersion correction	-0.080511254	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.05540	-3.55705	3.49835
y	-3.26733	1.58189	-1.68544
z	4.13838	-4.44100	-0.30262
μ [Debye]			9.90021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23564789	Eh
Final Single Point Energy	-1406.32094665
Nuclear Repulsion	1858.05344681	Eh
Zero point vibrational energy	0.31126997	Eh
Dispersion correction	-0.080511254	Eh


Total enthalpy	-1405.98573781	Eh
Final Gibbs free energy	-1406.05166939	Eh

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