/GSH GSH-H_ct_218_OptFreq

Title:	/GSH GSH-H_ct_218_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302920
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_218_OptFreq
N	-1.836575	-0.540851	-2.445855
H	-2.437533	0.102412	-1.960601
C	-1.933676	-0.595443	-3.901508
H	-2.346841	0.343329	-4.259784
C	-2.848188	-1.724797	-4.391272
O	-3.798577	-1.520282	-5.084637
C	-1.037686	-1.354070	-1.745657
C	-0.938663	-1.112965	-0.230843
O	-0.359466	-2.233773	-2.280305
N	-0.037757	0.013212	0.013257
H	-0.507170	-2.019428	0.186658
C	-2.283054	-0.877098	0.451703
H	-0.436825	0.941584	0.026826
H	-2.110410	-0.759553	1.522221
H	-2.765013	0.044103	0.114389
O	-2.512073	-2.957894	-3.980572
H	-1.684064	-2.940695	-3.475419
H	-0.929880	-0.721921	-4.311138
S	-3.396727	-2.288305	0.287342
H	-3.698554	-2.127242	-1.006708
C	1.305021	-0.000642	-0.038867
O	1.932087	1.066608	-0.029958
C	2.013680	-1.339889	-0.067588
H	1.981781	-1.734912	0.952370
H	1.463879	-2.046569	-0.686814
C	3.475115	-1.273033	-0.523299
H	3.863469	-2.290709	-0.540886
H	4.081355	-0.715052	0.193446
C	3.690950	-0.671637	-1.924698
H	4.615729	-1.048249	-2.362056
N	3.773067	0.822998	-1.850792
H	3.123082	1.120852	-1.061276
H	4.720351	1.144973	-1.670400
C	2.523659	-0.997226	-2.849540
O	1.801965	-0.142300	-3.298236
O	2.399022	-2.299085	-3.022693
H	1.521932	-2.488062	-3.396178
H	3.418368	1.234520	-2.716773

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	1.459909
N1	C7	1.337844
N1	H2	1.005191
C3	C5	1.533506
C3	H18	1.091513
C3	H4	1.086444
C5	O16	1.342451
C5	O6	1.194077
C7	C8	1.537075
C7	O9	1.232764
C8	C12	1.526070
C8	N10	1.462700
C8	H11	1.087276
N10	C21	1.343861
N10	H13	1.010601
C12	S19	1.805211
C12	H15	1.093013
C12	H14	1.090702
O16	H17	0.970090
S19	H20	1.338509
C21	C23	1.515455
C21	O22	1.237867
C23	C26	1.532297
C23	H24	1.094246
C23	H25	1.088632
C26	C29	1.540189
C26	H28	1.092059
C26	H27	1.089400
C29	C34	1.524437
C29	N31	1.498712
C29	H30	1.090108
N31	H32	1.065145
N31	H38	1.022294
N31	H33	1.016640
C34	O36	1.319224
C34	O35	1.205433
O36	H37	0.971849

Total SCF energy

	Value	Units
Total Energy	-1406.22992083	Eh
Nuclear Repulsion	1913.27232670	Eh
Electronic Energy	-3319.50224753	Eh
One Electron Energy	-5708.89471753	Eh
Two Electron Energy	2389.39247001	Eh
Potential Energy	-2806.86613745	Eh
Kinetic Energy	1400.63621662	Eh
Virial Ratio	2.00399369
Dispersion correction	-0.082741860	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.96123	-7.80718	5.15405
y	5.12474	-2.73319	2.39155
z	6.55155	-4.87459	1.67695
μ [Debye]			15.05807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22992083	Eh
Final Single Point Energy	-1406.31963895
Nuclear Repulsion	1913.2723267	Eh
Zero point vibrational energy	0.31072667	Eh
Dispersion correction	-0.082741860	Eh


Total enthalpy	-1405.98450212	Eh
Final Gibbs free energy	-1406.04934611	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License