/GSH GSH-H_tt_106_OptFreq

Title:	/GSH GSH-H_tt_106_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302373
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_106_OptFreq
N	-0.169976	1.714482	-2.219833
H	-0.266375	0.716957	-2.302092
C	0.553160	2.414625	-3.267697
H	0.431920	1.882163	-4.207304
C	2.033885	2.429023	-2.898153
O	2.804591	1.573168	-3.301322
C	-0.237957	2.259279	-0.977583
C	-0.700405	1.302027	0.130587
O	0.036157	3.428948	-0.767139
N	0.027400	0.038479	0.003908
H	-1.754113	1.074329	-0.050020
C	-0.548772	1.940914	1.508499
H	-0.432297	-0.795938	0.329293
H	0.499436	2.176055	1.687625
H	-1.100118	2.877071	1.550611
O	2.442880	3.370306	-2.076147
H	1.671116	3.791792	-1.644142
H	0.165458	3.427958	-3.368384
S	-1.066935	0.832611	2.839192
H	-2.387051	0.998361	2.694046
C	1.379243	0.045981	-0.096370
O	1.996805	1.094506	-0.233295
C	2.099574	-1.289752	-0.121044
H	2.491736	-1.493654	0.879116
H	1.410622	-2.098976	-0.366239
C	3.238815	-1.250894	-1.147925
H	2.843294	-0.897965	-2.102991
H	3.609878	-2.263206	-1.313289
C	4.403246	-0.327346	-0.727246
H	4.077447	0.337889	0.067820
N	4.844159	0.547181	-1.855783
H	5.365339	-0.004072	-2.539696
H	4.038314	1.027356	-2.342333
C	5.625202	-1.109804	-0.280349
O	6.676907	-1.074829	-0.860744
O	5.362140	-1.833382	0.805494
H	6.157001	-2.327052	1.054450
H	5.491248	1.260150	-1.521560

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	1.452978
N1	C7	1.358164
N1	H2	1.005542
C3	C5	1.526210
C3	H18	1.089630
C3	H4	1.086773
C5	O16	1.314909
C5	O6	1.220254
C7	C8	1.535653
C7	O9	1.219652
C8	C12	1.526372
C8	N10	1.463660
C8	H11	1.093053
N10	C21	1.355578
N10	H13	1.006702
C12	S19	1.807643
C12	H14	1.089090
C12	H15	1.087265
O16	H17	0.979744
S19	H20	1.338375
C21	C23	1.517784
C21	O22	1.224555
C23	C26	1.534231
C23	H24	1.093475
C23	H25	1.090697
C26	C29	1.544607
C26	H27	1.092313
C26	H28	1.090783
C29	C34	1.518267
C29	N31	1.494255
C29	H30	1.086652
N31	H33	1.056733
N31	H32	1.021394
N31	H38	1.019193
C34	O36	1.331098
C34	O35	1.201734
O36	H37	0.968242

Total SCF energy

	Value	Units
Total Energy	-1406.24818853	Eh
Nuclear Repulsion	1903.01124514	Eh
Electronic Energy	-3309.25943366	Eh
One Electron Energy	-5689.98335220	Eh
Two Electron Energy	2380.72391854	Eh
Potential Energy	-2806.90983812	Eh
Kinetic Energy	1400.66164960	Eh
Virial Ratio	2.00398850
Dispersion correction	-0.082231540	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.67397	2.43936	0.76539
y	-4.61440	2.78915	-1.82525
z	-3.11424	1.93964	-1.17460
μ [Debye]			5.85002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24818853	Eh
Final Single Point Energy	-1406.33629062
Nuclear Repulsion	1903.01124514	Eh
Zero point vibrational energy	0.31123153	Eh
Dispersion correction	-0.082231540	Eh


Total enthalpy	-1406.0011361	Eh
Final Gibbs free energy	-1406.06590821	Eh

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