/GSH GSH-H_cc_011_OptFreq

Title:	/GSH GSH-H_cc_011_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303494
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_cc_011_OptFreq
N	-2.136915	-2.437010	1.667646
H	-2.044174	-2.960287	2.525108
C	-3.454575	-1.919616	1.327214
H	-4.173081	-2.353701	2.024719
C	-3.877785	-2.281864	-0.096317
O	-4.176010	-1.457631	-0.912268
C	-0.941505	-1.947978	1.215791
C	-0.979700	-1.068600	-0.042428
O	0.105165	-2.237591	1.756539
N	0.012951	-0.002846	0.021187
H	-1.931854	-0.542357	-0.088114
C	-0.902660	-1.926896	-1.317390
H	-0.361812	0.933792	-0.001191
H	0.065267	-2.415146	-1.405170
H	-1.643753	-2.722414	-1.277770
O	-3.862110	-3.588960	-0.403320
H	-3.561214	-4.119867	0.342289
H	-3.517261	-0.835745	1.423790
S	-1.130271	-0.960138	-2.823241
H	-2.461384	-0.849354	-2.722710
C	1.348537	0.003515	0.022902
O	1.919666	1.113639	0.034315
C	2.178221	-1.260291	0.022961
H	2.482787	-1.427741	1.059053
H	1.577425	-2.125758	-0.226276
C	3.398904	-1.189364	-0.909509
H	3.144605	-0.690461	-1.849283
H	3.687568	-2.209513	-1.163755
C	4.648036	-0.530615	-0.308418
H	4.882092	-0.990189	0.652525
N	4.451190	0.932277	-0.108020
H	4.828627	1.414809	-0.929699
H	3.372136	1.118913	-0.004020
C	5.839758	-0.688085	-1.248037
O	6.296145	0.235225	-1.868486
O	6.265851	-1.943994	-1.300613
H	7.003439	-2.002036	-1.925378
H	4.958265	1.278620	0.702068

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	1.455960
N1	C7	1.368331
N1	H2	1.008792
C3	C5	1.528650
C3	H4	1.091418
C3	H18	1.089969
C5	O16	1.342757
C5	O6	1.197528
C7	C8	1.535539
C7	O9	1.213179
C8	C12	1.538875
C8	N10	1.457818
C8	H11	1.088860
N10	C21	1.335602
N10	H13	1.009078
C12	S19	1.803889
C12	H15	1.087951
C12	H14	1.087647
O16	H17	0.963501
S19	H20	1.339493
C21	C23	1.511814
C21	O22	1.248477
C23	C26	1.537725
C23	H24	1.092834
C23	H25	1.082639
C26	C29	1.534794
C26	H27	1.093959
C26	H28	1.090262
C29	C34	1.525740
C29	N31	1.489618
C29	H30	1.090597
N31	H33	1.100003
N31	H32	1.024916
N31	H38	1.016524
C34	O36	1.327263
C34	O35	1.202392
O36	H37	0.968368

Total SCF energy

	Value	Units
Total Energy	-1406.22903142	Eh
Nuclear Repulsion	1798.07137240	Eh
Electronic Energy	-3204.30040382	Eh
One Electron Energy	-5480.25875249	Eh
Two Electron Energy	2275.95834867	Eh
Potential Energy	-2806.85813261	Eh
Kinetic Energy	1400.62910119	Eh
Virial Ratio	2.00399815
Dispersion correction	-0.079823009	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.17767	-1.48389	2.69378
y	-0.81831	0.83005	0.01174
z	4.53643	-2.52362	2.01281
μ [Debye]			8.54740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22903142	Eh
Final Single Point Energy	-1406.31328988
Nuclear Repulsion	1798.0713724	Eh
Zero point vibrational energy	0.30987683	Eh
Dispersion correction	-0.079823009	Eh


Total enthalpy	-1405.98007387	Eh
Final Gibbs free energy	-1406.04626733	Eh

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