/GSH GSH-H_tt_103_OptFreq

Title:	/GSH GSH-H_tt_103_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302376
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_103_OptFreq
N	-0.431220	2.992543	-2.098506
H	-0.891053	3.590300	-1.423103
C	-0.149186	3.510788	-3.414353
H	-0.512518	2.821170	-4.181188
C	1.330470	3.721803	-3.684167
O	2.238602	3.245448	-3.049516
C	-0.223269	1.709790	-1.785000
C	-0.701558	1.244072	-0.387863
O	0.274963	0.906848	-2.573079
N	0.001569	0.019192	-0.045653
H	-1.753461	0.968333	-0.510066
C	-0.596834	2.290788	0.732649
H	-0.479925	-0.851132	-0.191573
H	-0.627691	1.765570	1.684914
H	0.343382	2.830584	0.661375
O	1.499031	4.489157	-4.761791
H	2.445858	4.591245	-4.927843
H	-0.671228	4.456761	-3.549029
S	-2.003632	3.440439	0.634979
H	-1.498420	4.379283	1.441970
C	1.349668	0.001264	-0.027714
O	2.001195	1.044955	0.011012
C	2.024532	-1.343497	-0.169573
H	2.926983	-1.336984	0.443233
H	1.377213	-2.144108	0.191946
C	2.369222	-1.625015	-1.642893
H	1.471465	-1.548214	-2.261972
H	2.727812	-2.650169	-1.728142
C	3.467212	-0.746418	-2.247417
H	4.340155	-0.734585	-1.588376
N	3.040615	0.672443	-2.418633
H	2.087862	0.754016	-2.812187
H	2.949665	1.117708	-1.489345
C	3.946588	-1.333168	-3.575241
O	4.064894	-2.504589	-3.770702
O	4.255288	-0.373889	-4.467531
H	4.592915	-0.801181	-5.267366
H	3.676456	1.206631	-3.005915

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	1.442073
N1	C7	1.336782
N1	H2	1.012388
C3	C5	1.518785
C3	H4	1.093444
C3	H18	1.088821
C5	O16	1.333611
C5	O6	1.205985
C7	C8	1.548433
C7	O9	1.230455
C8	C12	1.536922
C8	N10	1.453212
C8	H11	1.094288
N10	C21	1.348338
N10	H13	1.005283
C12	S19	1.819428
C12	H14	1.087941
C12	H15	1.086492
O16	H17	0.966683
S19	H20	1.337124
C21	C23	1.511273
C21	O22	1.230966
C23	C26	1.539070
C23	H25	1.091190
C23	H24	1.090867
C26	C29	1.530674
C26	H27	1.093218
C26	H28	1.089401
C29	C34	1.528788
C29	N31	1.491465
C29	H30	1.093848
N31	H33	1.034461
N31	H32	1.034059
N31	H38	1.017129
C34	O36	1.345992
C34	O35	1.193494
O36	H37	0.967629

Total SCF energy

	Value	Units
Total Energy	-1406.25962699	Eh
Nuclear Repulsion	1889.29171639	Eh
Electronic Energy	-3295.55134338	Eh
One Electron Energy	-5662.77478786	Eh
Two Electron Energy	2367.22344448	Eh
Potential Energy	-2806.94665906	Eh
Kinetic Energy	1400.68703207	Eh
Virial Ratio	2.00397847
Dispersion correction	-0.081960514	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.58574	0.00104	0.58678
y	-3.53338	3.55578	0.02240
z	3.99742	-4.32722	-0.32980
μ [Debye]			1.71186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25962699	Eh
Final Single Point Energy	-1406.34704332
Nuclear Repulsion	1889.29171639	Eh
Zero point vibrational energy	0.31146778	Eh
Dispersion correction	-0.081960514	Eh


Total enthalpy	-1406.01150656	Eh
Final Gibbs free energy	-1406.07657381	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License