/GSH GSH-H_ct_262_OptFreq

Title:	/GSH GSH-H_ct_262_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302879
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_262_OptFreq
N	-0.952997	-2.617261	2.412698
H	-1.514605	-3.191885	1.810197
C	-0.555933	-3.146070	3.695175
H	-0.625496	-2.375599	4.464618
C	0.874756	-3.662816	3.679997
O	1.634392	-3.575262	2.749117
C	-0.409877	-1.489317	1.930599
C	-0.826072	-1.084744	0.500221
O	0.351612	-0.802973	2.606772
N	0.018622	-0.014092	0.017098
H	-1.823025	-0.646768	0.591239
C	-0.948256	-2.281268	-0.460637
H	-0.377270	0.913074	0.014482
H	-0.107739	-2.966028	-0.356865
H	-1.866305	-2.826363	-0.238360
O	1.181620	-4.218324	4.852357
H	2.086607	-4.556411	4.811332
H	-1.224789	-3.957050	3.980785
S	-1.046661	-1.646324	-2.154953
H	-1.513733	-2.778364	-2.694123
C	1.374605	-0.009883	-0.017249
O	1.988525	1.050481	-0.061195
C	2.110583	-1.339436	-0.027093
H	1.602001	-2.098193	0.565862
H	2.095534	-1.682890	-1.065567
C	3.554319	-1.200848	0.445815
H	4.046317	-0.384426	-0.085328
H	4.105163	-2.113860	0.224819
C	3.670840	-0.984116	1.954448
H	3.222272	-1.830767	2.479976
N	2.917631	0.239972	2.397513
H	2.911550	0.939475	1.641482
H	1.924798	-0.011465	2.565458
C	5.131694	-0.918990	2.382080
O	5.957795	-1.684779	1.989978
O	5.363348	0.070293	3.269128
H	6.298107	0.047381	3.517950
H	3.330386	0.634247	3.241120

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	1.442930
N1	C7	1.341513
N1	H2	1.004293
C3	C5	1.521226
C3	H4	1.091104
C3	H18	1.089325
C5	O16	1.333110
C5	O6	1.204678
C7	C8	1.543658
C7	O9	1.228065
C8	C12	1.539431
C8	N10	1.446794
C8	H11	1.092713
N10	C21	1.356424
N10	H13	1.008154
C12	S19	1.812055
C12	H15	1.090573
C12	H14	1.089098
O16	H17	0.966947
S19	H20	1.338049
C21	C23	1.519695
C21	O22	1.226051
C23	C26	1.525524
C23	H25	1.093899
C23	H24	1.089019
C26	C29	1.528569
C26	H27	1.091201
C26	H28	1.088972
C29	C34	1.523550
C29	N31	1.504002
C29	H30	1.092800
N31	H33	1.037855
N31	H32	1.030012
N31	H38	1.018574
C34	O36	1.348777
C34	O35	1.192736
O36	H37	0.967580

Total SCF energy

	Value	Units
Total Energy	-1406.24750568	Eh
Nuclear Repulsion	1897.55025773	Eh
Electronic Energy	-3303.79776341	Eh
One Electron Energy	-5678.73756830	Eh
Two Electron Energy	2374.93980489	Eh
Potential Energy	-2806.92658008	Eh
Kinetic Energy	1400.67907439	Eh
Virial Ratio	2.00397552
Dispersion correction	-0.083105259	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.21422	2.52365	-0.69057
y	-2.13832	1.73617	-0.40216
z	0.01245	1.89620	1.90864
μ [Debye]			5.25945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24750568	Eh
Final Single Point Energy	-1406.33543419
Nuclear Repulsion	1897.55025773	Eh
Zero point vibrational energy	0.31144628	Eh
Dispersion correction	-0.083105259	Eh


Total enthalpy	-1406.00035512	Eh
Final Gibbs free energy	-1406.06566756	Eh

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