/GSH GSH-H_ct_001_OptFreq

Title:	/GSH GSH-H_ct_001_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302998
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_001_OptFreq
N	-0.139892	-0.752597	-2.679505
H	-0.125035	0.218799	-2.422633
C	0.237268	-1.145686	-4.007934
H	-0.212080	-2.113512	-4.235750
C	1.738618	-1.279460	-4.186167
O	2.572256	-1.025401	-3.341187
C	-0.515163	-1.678941	-1.753893
C	-0.814180	-1.147474	-0.344042
O	-0.606458	-2.862854	-1.999069
N	0.021253	-0.018968	0.026776
H	-0.623869	-1.993444	0.317930
C	-2.295245	-0.786194	-0.186481
H	-0.403618	0.899276	0.000799
H	-2.904845	-1.637194	-0.484177
H	-2.497738	-0.586346	0.866381
O	2.039291	-1.704594	-5.403838
H	2.999016	-1.782802	-5.492917
H	-0.125985	-0.431803	-4.749901
S	-2.821674	0.704156	-1.067841
H	-2.876710	0.167217	-2.291838
C	1.369043	-0.022587	0.069781
O	1.998473	1.035525	0.137543
C	2.059599	-1.369154	-0.040514
H	1.489717	-2.126048	0.498455
H	2.001175	-1.659287	-1.093136
C	3.510674	-1.449863	0.448936
H	3.898104	-2.419369	0.130368
H	3.538454	-1.453883	1.538146
C	4.475513	-0.343983	-0.009314
H	4.455121	0.474000	0.711224
N	4.102699	0.270398	-1.316320
H	4.922075	0.730437	-1.717571
H	3.749798	-0.400543	-2.010307
C	5.920146	-0.803835	-0.140935
O	6.600512	-0.532512	-1.095507
O	6.317002	-1.494262	0.920837
H	7.248799	-1.733433	0.811249
H	3.334447	0.925868	-1.098117

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	1.435790
N1	C7	1.362240
N1	H2	1.004895
C3	C5	1.517799
C3	H18	1.091832
C3	H4	1.091101
C5	O16	1.324336
C5	O6	1.213874
C7	C8	1.536082
C7	O9	1.212475
C8	C12	1.532613
C8	N10	1.452233
C8	H11	1.090913
N10	C21	1.348481
N10	H13	1.012108
C12	S19	1.809714
C12	H15	1.090624
C12	H14	1.088318
O16	H17	0.967018
S19	H20	1.337722
C21	C23	1.517325
C21	O22	1.233035
C23	C26	1.533523
C23	H25	1.093437
C23	H24	1.090019
C26	C29	1.537491
C26	H27	1.091572
C26	H28	1.089572
C29	C34	1.521760
C29	N31	1.491549
C29	H30	1.090269
N31	H38	1.033182
N31	H33	1.027774
N31	H32	1.021771
C34	O36	1.327232
C34	O35	1.203213
O36	H37	0.968224

Total SCF energy

	Value	Units
Total Energy	-1406.25049224	Eh
Nuclear Repulsion	1852.76463416	Eh
Electronic Energy	-3259.01512640	Eh
One Electron Energy	-5588.85478411	Eh
Two Electron Energy	2329.83965771	Eh
Potential Energy	-2806.92173983	Eh
Kinetic Energy	1400.67124759	Eh
Virial Ratio	2.00398326
Dispersion correction	-0.081215494	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13169	2.04576	1.91407
y	-1.72673	2.05875	0.33202
z	2.69782	-2.81660	-0.11878
μ [Debye]			4.94704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25049224	Eh
Final Single Point Energy	-1406.33715462
Nuclear Repulsion	1852.76463416	Eh
Zero point vibrational energy	0.31092747	Eh
Dispersion correction	-0.081215494	Eh


Total enthalpy	-1406.00161791	Eh
Final Gibbs free energy	-1406.06771933	Eh

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