/GSH GSH-H_tt_259_OptFreq

Title:	/GSH GSH-H_tt_259_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302227
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_tt_259_OptFreq
N	-1.343405	2.974006	-1.733255
H	-2.082329	3.172661	-1.080410
C	-1.492495	3.488760	-3.074213
H	-1.946048	4.479467	-3.042212
C	-2.365565	2.567087	-3.915454
O	-2.921704	1.590286	-3.495813
C	-0.582510	1.885745	-1.510113
C	-0.777333	1.226560	-0.133400
O	0.188684	1.450989	-2.357092
N	0.024110	0.024453	-0.030685
H	-1.818523	0.896209	-0.096348
C	-0.547248	2.204916	1.026251
H	-0.447076	-0.858299	-0.119268
H	0.433850	2.664806	0.944900
H	-1.312413	2.979170	1.000514
O	-2.435972	3.001615	-5.178960
H	-3.014164	2.403383	-5.671363
H	-0.517845	3.584923	-3.549519
S	-0.692765	1.275957	2.577376
H	-0.787722	2.342380	3.378072
C	1.369232	0.032382	-0.009174
O	2.030146	1.066010	0.017864
C	2.045215	-1.327875	-0.064292
H	2.253929	-1.630947	0.964532
H	1.376133	-2.080518	-0.488300
C	3.364556	-1.260119	-0.832249
H	3.863144	-2.228123	-0.785181
H	4.024615	-0.531887	-0.358745
C	3.234442	-0.905595	-2.320393
H	4.222942	-0.963904	-2.777166
N	2.714608	0.482679	-2.532896
H	1.669274	0.534416	-2.563230
H	2.964018	1.079291	-1.735214
C	2.298686	-1.854050	-3.058303
O	1.249533	-1.512696	-3.530219
O	2.794370	-3.089598	-3.079134
H	2.177943	-3.666771	-3.552195
H	3.056070	0.882749	-3.403316

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	1.444080
N1	C7	1.346501
N1	H2	1.005823
C3	C5	1.522964
C3	H4	1.090062
C3	H18	1.088626
C5	O16	1.337991
C5	O6	1.199804
C7	C8	1.538772
C7	O9	1.225205
C8	C12	1.534572
C8	N10	1.448421
C8	H11	1.092969
N10	C21	1.345317
N10	H13	1.004547
C12	S19	1.813871
C12	H15	1.088857
C12	H14	1.086586
O16	H17	0.966772
S19	H20	1.336933
C21	C23	1.519964
C21	O22	1.227161
C23	C26	1.528074
C23	H25	1.092669
C23	H24	1.092654
C26	C29	1.535314
C26	H28	1.090966
C26	H27	1.089879
C29	C34	1.523062
C29	N31	1.497561
C29	H30	1.090492
N31	H32	1.047053
N31	H33	1.026863
N31	H38	1.016997
C34	O36	1.331434
C34	O35	1.199979
O36	H37	0.967935

Total SCF energy

	Value	Units
Total Energy	-1406.25207614	Eh
Nuclear Repulsion	1856.81406626	Eh
Electronic Energy	-3263.06614240	Eh
One Electron Energy	-5598.55078074	Eh
Two Electron Energy	2335.48463834	Eh
Potential Energy	-2806.92670859	Eh
Kinetic Energy	1400.67463245	Eh
Virial Ratio	2.00398197
Dispersion correction	-0.080397275	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.52508	-5.67160	1.85348
y	0.40399	-0.81159	-0.40760
z	2.85367	-3.84727	-0.99360
μ [Debye]			5.44489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25207614	Eh
Final Single Point Energy	-1406.33690815
Nuclear Repulsion	1856.81406626	Eh
Zero point vibrational energy	0.31054966	Eh
Dispersion correction	-0.080397275	Eh


Total enthalpy	-1406.00206203	Eh
Final Gibbs free energy	-1406.06820527	Eh

Report data

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