/GSH GSH-H_ct_144_OptFreq

Title:	/GSH GSH-H_ct_144_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302989
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_144_OptFreq
N	-0.153154	-1.176057	-2.554571
H	-0.001122	-0.186191	-2.451510
C	0.233865	-1.833785	-3.794720
H	-0.575416	-2.470370	-4.156122
C	1.481984	-2.658500	-3.498625
O	2.606133	-2.305250	-3.788561
C	-0.645147	-1.870917	-1.514865
C	-0.828520	-1.126647	-0.191582
O	-0.878240	-3.078751	-1.581991
N	0.036355	0.021749	-0.065607
H	-0.596029	-1.871036	0.574231
C	-2.298639	-0.730830	-0.001837
H	-0.385538	0.933393	-0.169993
H	-2.915513	-1.615607	-0.153790
H	-2.455651	-0.387869	1.018790
O	1.291213	-3.768301	-2.790068
H	0.356146	-3.791746	-2.451300
H	0.475099	-1.082302	-4.540775
S	-2.868775	0.541182	-1.162884
H	-2.781117	1.587925	-0.335406
C	1.405025	0.038731	-0.132908
O	2.009317	1.083574	-0.241757
C	2.152966	-1.292970	-0.052067
H	2.208213	-1.572826	1.004280
H	1.600999	-2.085943	-0.561104
C	3.555409	-1.105130	-0.631914
H	4.080343	-0.357916	-0.039691
H	3.493679	-0.701417	-1.644476
C	4.434468	-2.350468	-0.659915
H	5.430387	-2.060995	-1.003589
N	3.945803	-3.377015	-1.644294
H	3.093570	-3.840624	-1.326587
H	3.687040	-2.949375	-2.563707
C	4.616752	-2.980711	0.718242
O	4.724332	-2.342146	1.719195
O	4.663724	-4.325183	0.648078
H	4.824674	-4.676324	1.535900
H	4.639732	-4.109277	-1.785909

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	1.456145
N1	C7	1.343829
N1	H2	1.006762
C3	C5	1.525001
C3	H4	1.091232
C3	H18	1.086056
C5	O16	1.330453
C5	O6	1.213491
C7	C8	1.529262
C7	O9	1.231950
C8	C12	1.534250
C8	N10	1.443153
C8	H11	1.092994
N10	C21	1.370429
N10	H13	1.009943
C12	S19	1.814139
C12	H14	1.089245
C12	H15	1.088097
O16	H17	0.994818
S19	H20	1.337189
C21	C23	1.529503
C21	O22	1.211905
C23	C26	1.529167
C23	H24	1.094185
C23	H25	1.092059
C26	C29	1.524597
C26	H28	1.091823
C26	H27	1.088399
C29	C34	1.526352
C29	N31	1.503860
C29	H30	1.092594
N31	H33	1.046496
N31	H32	1.020868
N31	H38	1.018725
C34	O36	1.347121
C34	O35	1.192160
O36	H37	0.968211

Total SCF energy

	Value	Units
Total Energy	-1406.23303469	Eh
Nuclear Repulsion	1896.56742837	Eh
Electronic Energy	-3302.80046306	Eh
One Electron Energy	-5675.62596698	Eh
Two Electron Energy	2372.82550392	Eh
Potential Energy	-2806.87246520	Eh
Kinetic Energy	1400.63943051	Eh
Virial Ratio	2.00399361
Dispersion correction	-0.083488378	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.75779	-0.36866	1.38913
y	-1.81055	-0.27827	-2.08882
z	0.20388	-0.60173	-0.39784
μ [Debye]			6.45593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23303469	Eh
Final Single Point Energy	-1406.3224638
Nuclear Repulsion	1896.56742837	Eh
Zero point vibrational energy	0.31071106	Eh
Dispersion correction	-0.083488378	Eh


Total enthalpy	-1405.98789673	Eh
Final Gibbs free energy	-1406.05301055	Eh

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