/GSH GSH-H_ct_263_OptFreq

Title:	/GSH GSH-H_ct_263_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302878
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_263_OptFreq
N	-1.645267	-2.213254	-2.466761
H	-2.459739	-2.482393	-1.930093
C	-1.542753	-2.603223	-3.857598
H	-2.501051	-2.451031	-4.356374
C	-1.157423	-4.065555	-3.992978
O	-0.068099	-4.477216	-4.336899
C	-0.688388	-1.462399	-1.876823
C	-0.921609	-1.088067	-0.391780
O	0.327405	-1.114762	-2.456545
N	-0.000834	-0.052128	0.027022
H	-0.737226	-1.996201	0.189019
C	-2.340385	-0.594304	-0.060055
H	-0.335388	0.898556	-0.037697
H	-2.309608	-0.105676	0.912532
H	-2.666087	0.149327	-0.790618
O	-2.160267	-4.878380	-3.690506
H	-1.855365	-5.794434	-3.760219
H	-0.778895	-1.994174	-4.333473
S	-3.642456	-1.848835	-0.035002
H	-3.160797	-2.564383	0.988829
C	1.366065	-0.109949	0.027655
O	2.041604	0.896230	0.094474
C	2.033425	-1.472818	-0.021989
H	2.534668	-1.624084	0.936527
H	1.327256	-2.284695	-0.158703
C	3.059305	-1.446178	-1.160235
H	3.961233	-0.930154	-0.821045
H	2.643288	-0.881686	-1.997015
C	3.428344	-2.842737	-1.658633
H	3.847329	-3.467326	-0.869913
N	4.489051	-2.681801	-2.726794
H	4.047450	-2.281102	-3.559245
H	5.234684	-2.062991	-2.407077
C	2.223599	-3.552840	-2.278507
O	1.393071	-4.090101	-1.601594
O	2.227273	-3.455982	-3.601626
H	1.369831	-3.816140	-3.969100
H	4.893978	-3.575871	-3.004910

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	1.448107
N1	C7	1.351824
N1	H2	1.011836
C3	C5	1.518296
C3	H4	1.090997
C3	H18	1.086682
C5	O16	1.325847
C5	O6	1.214238
C7	C8	1.549151
C7	O9	1.220149
C8	C12	1.538431
C8	N10	1.447892
C8	H11	1.093632
N10	C21	1.368122
N10	H13	1.009908
C12	S19	1.808277
C12	H15	1.092150
C12	H14	1.088866
O16	H17	0.967977
S19	H20	1.338744
C21	C23	1.518304
C21	O22	1.213760
C23	C26	1.532561
C23	H24	1.092190
C23	H25	1.084670
C26	C29	1.528060
C26	H27	1.093071
C26	H28	1.091752
C29	C34	1.529673
C29	N31	1.513925
C29	H30	1.089834
N31	H32	1.023985
N31	H33	1.020350
N31	H38	1.020135
C34	O36	1.326665
C34	O35	1.198598
O36	H37	0.999979

Total SCF energy

	Value	Units
Total Energy	-1406.22742613	Eh
Nuclear Repulsion	1901.45088511	Eh
Electronic Energy	-3307.67831124	Eh
One Electron Energy	-5688.04513787	Eh
Two Electron Energy	2380.36682663	Eh
Potential Energy	-2806.85932850	Eh
Kinetic Energy	1400.63190237	Eh
Virial Ratio	2.00399500
Dispersion correction	-0.081218235	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.01635	-5.70319	3.31317
y	1.73501	-3.51537	-1.78036
z	2.03042	-3.27798	-1.24757
μ [Debye]			10.07244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22742613	Eh
Final Single Point Energy	-1406.313903
Nuclear Repulsion	1901.45088511	Eh
Zero point vibrational energy	0.31130084	Eh
Dispersion correction	-0.081218235	Eh


Total enthalpy	-1405.97867576	Eh
Final Gibbs free energy	-1406.04412214	Eh

Report data

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