/GSH GSH-H_tt_011_OptFreq

Title:	/GSH GSH-H_tt_011_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302467
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_011_OptFreq
N	-0.159022	3.379584	1.452520
H	-0.350018	3.857118	0.587428
C	0.183276	4.174227	2.613602
H	-0.411511	5.085054	2.631245
C	1.643589	4.591337	2.698760
O	2.007556	5.632077	3.158986
C	-0.127853	2.040610	1.456751
C	-0.570319	1.362340	0.149906
O	0.185079	1.389280	2.453976
N	-0.052887	0.018338	0.100618
H	-0.159946	1.936704	-0.684188
C	-2.101235	1.348625	0.033068
H	-0.683732	-0.702656	0.420588
H	-2.493617	2.357850	0.149488
H	-2.374110	1.003656	-0.964748
O	2.502388	3.650683	2.230113
H	3.381935	4.050839	2.280692
H	-0.049461	3.595949	3.509165
S	-2.934349	0.213960	1.168261
H	-2.538521	0.791252	2.309581
C	1.275453	-0.182312	0.201563
O	2.076422	0.741711	0.069510
C	1.729026	-1.590895	0.529939
H	0.931137	-2.138289	1.037418
H	1.919671	-2.108865	-0.413327
C	3.009108	-1.605039	1.364659
H	3.820622	-1.124805	0.812662
H	3.307576	-2.637832	1.540834
C	2.885246	-0.950856	2.745005
H	1.987060	-1.310608	3.253044
N	2.771693	0.545553	2.661236
H	3.346428	0.994049	3.372327
H	3.036716	0.867880	1.720562
C	4.060844	-1.366682	3.630068
O	4.409561	-2.500773	3.747442
O	4.623666	-0.322158	4.268995
H	5.337729	-0.653679	4.831782
H	1.787195	0.869283	2.756181

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	1.448011
N1	C7	1.339343
N1	H2	1.006431
C3	C5	1.521100
C3	H18	1.091148
C3	H4	1.087975
C5	O16	1.357201
C5	O6	1.194747
C7	C8	1.537423
C7	O9	1.231509
C8	C12	1.535429
C8	N10	1.441009
C8	H11	1.092709
N10	C21	1.347196
N10	H13	1.010039
C12	S19	1.808371
C12	H15	1.090459
C12	H14	1.089060
O16	H17	0.967619
S19	H20	1.338864
C21	C23	1.515805
C21	O22	1.229963
C23	C26	1.528256
C23	H25	1.092881
C23	H24	1.092612
C26	C29	1.532531
C26	H27	1.092648
C26	H28	1.089395
C29	C34	1.529143
C29	N31	1.503047
C29	H30	1.092824
N31	H38	1.040698
N31	H33	1.029077
N31	H32	1.018391
C34	O36	1.347600
C34	O35	1.192285
O36	H37	0.967740

Total SCF energy

	Value	Units
Total Energy	-1406.24284182	Eh
Nuclear Repulsion	1900.70504721	Eh
Electronic Energy	-3306.94788903	Eh
One Electron Energy	-5684.82736414	Eh
Two Electron Energy	2377.87947511	Eh
Potential Energy	-2806.90929658	Eh
Kinetic Energy	1400.66645476	Eh
Virial Ratio	2.00398124
Dispersion correction	-0.080586622	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.82346	1.36758	0.54412
y	-2.99909	2.86970	-0.12939
z	-3.56458	3.48082	-0.08376
μ [Debye]			1.43745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24284182	Eh
Final Single Point Energy	-1406.33758048
Nuclear Repulsion	1900.70504721	Eh
Zero point vibrational energy	0.31074627	Eh
Dispersion correction	-0.080586622	Eh


Total enthalpy	-1405.99434076	Eh
Final Gibbs free energy	-1406.06012479	Eh

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