/GSH GSH-H_tt_057_OptFreq

Title:	/GSH GSH-H_tt_057_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302422
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_057_OptFreq
N	-1.290655	2.192440	2.546020
H	-1.846050	2.827830	1.992099
C	-1.252447	2.347852	3.986486
H	-1.576028	1.428943	4.481179
C	-2.131254	3.469553	4.494322
O	-2.145998	3.823073	5.637354
C	-0.660962	1.162111	1.960850
C	-0.782503	1.082514	0.418613
O	-0.021632	0.324561	2.574887
N	-0.011776	-0.069516	-0.019976
H	-0.317958	1.969543	-0.013247
C	-2.225951	0.953868	-0.085644
H	-0.458575	-0.969537	0.046238
H	-2.209693	0.526415	-1.087969
H	-2.802179	0.290918	0.559368
O	-2.901747	4.021395	3.532295
H	-3.421165	4.721997	3.948990
H	-0.236950	2.545423	4.334707
S	-3.047711	2.571878	-0.169225
H	-4.146560	2.247154	0.517617
C	1.317770	-0.052532	0.023809
O	1.952690	1.012476	0.143495
C	2.052645	-1.372785	-0.053879
H	2.557623	-1.468493	0.912192
H	1.352238	-2.205517	-0.109506
C	3.060069	-1.517982	-1.211785
H	2.530716	-1.777480	-2.128168
H	3.719748	-2.355610	-0.978417
C	3.910623	-0.297176	-1.557385
H	4.790285	-0.612071	-2.123606
N	4.376068	0.429359	-0.333418
H	3.442232	0.785821	0.106290
H	4.886442	-0.179680	0.301129
C	3.160160	0.700803	-2.445667
O	2.202305	0.423203	-3.101376
O	3.765379	1.898453	-2.423807
H	3.289717	2.502452	-3.011104
H	4.961300	1.225500	-0.579918

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	1.449329
N1	C7	1.341833
N1	H2	1.009462
C3	C5	1.512750
C3	H4	1.092621
C3	H18	1.091571
C5	O16	1.350439
C5	O6	1.196543
C7	C8	1.549065
C7	O9	1.219539
C8	C12	1.534395
C8	N10	1.453807
C8	H11	1.090470
N10	C21	1.330375
N10	H13	1.007001
C12	S19	1.816654
C12	H14	1.089787
C12	H15	1.089762
O16	H17	0.966578
S19	H20	1.335914
C21	C23	1.512992
C21	O22	1.245669
C23	C26	1.541665
C23	H24	1.094283
C23	H25	1.089544
C26	C29	1.527498
C26	H28	1.091448
C26	H27	1.089638
C29	C34	1.532384
C29	N31	1.497527
C29	H30	1.092506
N31	H32	1.091997
N31	H38	1.018381
N31	H33	1.016887
C34	O36	1.342063
C34	O35	1.193525
O36	H37	0.967464

Total SCF energy

	Value	Units
Total Energy	-1406.23750054	Eh
Nuclear Repulsion	1792.48165750	Eh
Electronic Energy	-3198.71915804	Eh
One Electron Energy	-5470.21112856	Eh
Two Electron Energy	2271.49197052	Eh
Potential Energy	-2806.86753477	Eh
Kinetic Energy	1400.63003423	Eh
Virial Ratio	2.00400353
Dispersion correction	-0.077855540	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.19666	-5.41319	3.78347
y	-10.64407	8.78884	-1.85524
z	-4.20778	1.80215	-2.40562
μ [Debye]			12.33323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23750054	Eh
Final Single Point Energy	-1406.32009024
Nuclear Repulsion	1792.4816575	Eh
Zero point vibrational energy	0.30885961	Eh
Dispersion correction	-0.077855540	Eh


Total enthalpy	-1405.98714902	Eh
Final Gibbs free energy	-1406.05401977	Eh

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