/GSH GSH-H_tt_307_OptFreq

Title:	/GSH GSH-H_tt_307_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302181
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_307_OptFreq
N	-2.951732	0.077202	-0.597549
H	-2.561017	0.051108	-1.529837
C	-3.829965	-1.001696	-0.230863
H	-4.408217	-0.725140	0.652243
C	-3.021024	-2.265448	0.079141
O	-1.823947	-2.333457	-0.044985
C	-2.160182	0.595652	0.388659
C	-0.795383	1.133357	-0.060321
O	-2.441609	0.539912	1.564079
N	0.030266	-0.074899	-0.167736
H	-0.421649	1.738505	0.765120
C	-0.772032	1.983440	-1.337945
H	-0.460953	-0.967446	-0.174609
H	-1.660035	2.613490	-1.364263
H	0.109390	2.619559	-1.322978
O	-3.715633	-3.326113	0.488796
H	-4.654777	-3.127611	0.572116
H	-4.525599	-1.213487	-1.045259
S	-0.721001	0.933886	-2.825493
H	-1.207983	1.845550	-3.673543
C	1.351438	-0.050439	-0.191467
O	1.979681	1.030851	-0.172555
C	2.049136	-1.395423	-0.206883
H	2.252690	-1.658581	0.836489
H	1.355667	-2.150567	-0.579147
C	3.342345	-1.462033	-1.027743
H	3.183295	-1.059005	-2.032978
H	3.608899	-2.511744	-1.150005
C	4.561974	-0.788373	-0.390518
H	4.597656	-1.034394	0.673165
N	4.467110	0.697230	-0.492724
H	4.721635	1.008316	-1.428261
H	3.403898	0.955238	-0.302622
C	5.855506	-1.323874	-1.001595
O	6.108855	-2.488420	-1.055225
O	6.651894	-0.337823	-1.452569
H	7.455504	-0.736084	-1.817140
H	5.094771	1.164669	0.156505

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	1.438670
N1	C7	1.366729
N1	H2	1.011187
C3	C5	1.532174
C3	H18	1.091789
C3	H4	1.091208
C5	O16	1.332407
C5	O6	1.205415
C7	C8	1.534075
C7	O9	1.209926
C8	C12	1.534767
C8	N10	1.467350
C8	H11	1.089603
N10	C21	1.321611
N10	H13	1.018815
C12	S19	1.821254
C12	H14	1.089130
C12	H15	1.087095
O16	H17	0.963502
S19	H20	1.336964
C21	C23	1.515256
C21	O22	1.250694
C23	C26	1.533179
C23	H24	1.095131
C23	H25	1.090744
C26	C29	1.532112
C26	H27	1.094635
C26	H28	1.089905
C29	C34	1.527548
C29	N31	1.492133
C29	H30	1.092347
N31	H33	1.110462
N31	H32	1.018227
N31	H38	1.016836
C34	O36	1.345328
C34	O35	1.192992
O36	H37	0.968149

Total SCF energy

	Value	Units
Total Energy	-1406.24154652	Eh
Nuclear Repulsion	1808.40657439	Eh
Electronic Energy	-3214.64812091	Eh
One Electron Energy	-5501.49653387	Eh
Two Electron Energy	2286.84841296	Eh
Potential Energy	-2806.88343933	Eh
Kinetic Energy	1400.64189281	Eh
Virial Ratio	2.00399792
Dispersion correction	-0.079096275	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.93134	-1.49503	2.43631
y	3.98436	-2.77274	1.21162
z	-2.02810	1.00006	-1.02804
μ [Debye]			7.39331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24154652	Eh
Final Single Point Energy	-1406.32608935
Nuclear Repulsion	1808.40657439	Eh
Zero point vibrational energy	0.30949261	Eh
Dispersion correction	-0.079096275	Eh


Total enthalpy	-1405.99313413	Eh
Final Gibbs free energy	-1406.05924262	Eh

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