/GSH GSH-H_tt_144_OptFreq

Title:	/GSH GSH-H_tt_144_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302336
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_144_OptFreq
N	0.319423	2.673218	1.953439
H	0.618685	3.160164	1.124558
C	1.047965	2.942131	3.188773
H	1.378505	3.976779	3.195767
C	2.274578	2.030775	3.232545
O	3.399877	2.421794	3.025902
C	-0.338387	1.510134	1.791626
C	-0.755115	1.144719	0.363663
O	-0.519081	0.725705	2.721619
N	0.007202	-0.040675	0.000781
H	-0.489842	1.956555	-0.315737
C	-2.260738	0.877601	0.238661
H	-0.481624	-0.916541	0.144259
H	-2.813070	1.688802	0.711672
H	-2.525022	0.877049	-0.819279
O	2.035673	0.734222	3.422058
H	1.065805	0.573370	3.457334
H	0.395221	2.758446	4.042127
S	-2.833226	-0.721758	0.858460
H	-2.527670	-0.519718	2.144856
C	1.348386	-0.020433	-0.033818
O	1.972152	1.047622	-0.032587
C	2.031179	-1.374040	-0.037548
H	1.695560	-1.913510	0.853555
H	1.656766	-1.942112	-0.893020
C	3.559517	-1.348444	-0.088559
H	3.908209	-0.815926	-0.977496
H	3.894080	-2.381043	-0.193013
C	4.259644	-0.762066	1.151392
H	3.712900	-1.008382	2.062043
N	4.373584	0.720339	1.058477
H	5.281343	0.949819	0.644625
H	3.571737	1.061905	0.485007
C	5.685495	-1.291788	1.256499
O	6.646326	-0.617191	0.997810
O	5.711500	-2.565389	1.631964
H	6.631117	-2.866700	1.662022
H	4.296541	1.195326	1.974019

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	1.459157
N1	C7	1.345980
N1	H2	1.006836
C3	C5	1.528746
C3	H18	1.089967
C3	H4	1.086187
C5	O16	1.331931
C5	O6	1.209089
C7	C8	1.531753
C7	O9	1.229986
C8	C12	1.534235
C8	N10	1.455325
C8	H11	1.091344
N10	C21	1.341783
N10	H13	1.013251
C12	S19	1.808271
C12	H15	1.090451
C12	H14	1.089430
O16	H17	0.983749
S19	H20	1.337535
C21	C23	1.516071
C21	O22	1.236862
C23	C26	1.529403
C23	H24	1.094410
C23	H25	1.093034
C26	C29	1.539966
C26	H27	1.093330
C26	H28	1.090460
C29	C34	1.524698
C29	N31	1.489678
C29	H30	1.090360
N31	H33	1.043309
N31	H38	1.034295
N31	H32	1.023700
C34	O36	1.328047
C34	O35	1.202164
O36	H37	0.968188

Total SCF energy

	Value	Units
Total Energy	-1406.26260991	Eh
Nuclear Repulsion	1892.72442183	Eh
Electronic Energy	-3298.98703174	Eh
One Electron Energy	-5668.53275109	Eh
Two Electron Energy	2369.54571936	Eh
Potential Energy	-2806.93419412	Eh
Kinetic Energy	1400.67158421	Eh
Virial Ratio	2.00399167
Dispersion correction	-0.082338588	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47324	1.24467	0.77143
y	-0.08376	-0.00084	-0.08460
z	-4.29888	3.45548	-0.84340
μ [Debye]			2.91319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.26260991	Eh
Final Single Point Energy	-1406.35066654
Nuclear Repulsion	1892.72442183	Eh
Zero point vibrational energy	0.31195368	Eh
Dispersion correction	-0.082338588	Eh


Total enthalpy	-1406.01549497	Eh
Final Gibbs free energy	-1406.07990766	Eh

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