/GSH GSH-H_ct_196_OptFreq

Title:	/GSH GSH-H_ct_196_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302940
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_196_OptFreq
N	-1.140380	-0.759081	-2.765798
H	-1.741221	0.024939	-2.563754
C	-0.802798	-1.071188	-4.126908
H	-0.936753	-2.135584	-4.329729
C	0.633738	-0.727315	-4.478403
O	1.433955	-0.191046	-3.743163
C	-0.639838	-1.511367	-1.760728
C	-0.883139	-1.038504	-0.314085
O	0.051524	-2.493648	-1.966068
N	0.043343	0.046793	-0.003622
H	-0.645774	-1.906165	0.300548
C	-2.316022	-0.631870	0.034733
H	-0.322271	0.989695	-0.038641
H	-2.996425	-1.390947	-0.348445
H	-2.409877	-0.589150	1.118919
O	0.909028	-1.090041	-5.725878
H	1.821176	-0.852922	-5.938092
H	-1.455978	-0.522245	-4.806003
S	-2.757752	0.996936	-0.653935
H	-4.048272	0.970408	-0.309613
C	1.388981	0.002519	-0.007216
O	2.027294	1.062620	-0.044789
C	2.115827	-1.322914	0.092667
H	2.741736	-1.233483	0.984953
H	1.426035	-2.148049	0.248182
C	2.989978	-1.685942	-1.116069
H	2.367175	-1.827653	-1.999500
H	3.455081	-2.649166	-0.908529
C	4.133473	-0.726718	-1.440616
H	4.661984	-0.439388	-0.527255
N	3.627770	0.540948	-2.051302
H	2.985740	0.340767	-2.830131
H	3.071623	1.020973	-1.300658
C	5.168070	-1.391891	-2.345363
O	5.524460	-2.523365	-2.219790
O	5.654924	-0.535103	-3.266007
H	6.346443	-0.990372	-3.766814
H	4.390247	1.123927	-2.387770

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	1.436660
N1	C7	1.351533
N1	H2	1.008226
C3	C5	1.518365
C3	H4	1.091796
C3	H18	1.090483
C5	O16	1.327987
C5	O6	1.211821
C7	C8	1.541289
C7	O9	1.218615
C8	C12	1.529764
C8	N10	1.460351
C8	H11	1.089473
N10	C21	1.346371
N10	H13	1.011911
C12	S19	1.822745
C12	H15	1.089079
C12	H14	1.089023
O16	H17	0.966061
S19	H20	1.335928
C21	C23	1.514944
C21	O22	1.238010
C23	C26	1.535243
C23	H24	1.093588
C23	H25	1.086667
C26	C29	1.527423
C26	H27	1.090145
C26	H28	1.089584
C29	C34	1.526897
C29	N31	1.495209
C29	H30	1.093668
N31	H33	1.050328
N31	H32	1.029004
N31	H38	1.017077
C34	O36	1.348591
C34	O35	1.192902
O36	H37	0.967614

Total SCF energy

	Value	Units
Total Energy	-1406.24304600	Eh
Nuclear Repulsion	1938.22004575	Eh
Electronic Energy	-3344.46309175	Eh
One Electron Energy	-5759.72246222	Eh
Two Electron Energy	2415.25937047	Eh
Potential Energy	-2806.90837749	Eh
Kinetic Energy	1400.66533148	Eh
Virial Ratio	2.00398219
Dispersion correction	-0.081535216	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.76762	2.11345	0.34583
y	-0.76639	1.82531	1.05892
z	3.80706	-4.48722	-0.68016
μ [Debye]			3.31755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.243046	Eh
Final Single Point Energy	-1406.33677329
Nuclear Repulsion	1938.22004575	Eh
Zero point vibrational energy	0.31097955	Eh
Dispersion correction	-0.081535216	Eh


Total enthalpy	-1405.99819326	Eh
Final Gibbs free energy	-1406.06262485	Eh

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