/GSH GSH-H_tc_307_OptFreq

Title:	/GSH GSH-H_tc_307_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302546
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_tc_307_OptFreq
N	-1.174593	1.644349	-2.288081
H	-1.853687	1.738983	-3.027957
C	0.210302	1.541856	-2.681284
H	0.433273	2.328271	-3.407575
C	0.526337	0.211118	-3.350363
O	1.442937	-0.523704	-3.061233
C	-1.749830	1.314573	-1.091810
C	-0.873657	1.123559	0.161302
O	-2.952677	1.207311	-0.988537
N	0.056769	-0.001409	0.014247
H	-1.601013	0.819038	0.915528
C	-0.239283	2.428033	0.645675
H	-0.384331	-0.905995	0.015706
H	0.350195	2.225689	1.537478
H	0.411151	2.869202	-0.101862
O	-0.338983	-0.060719	-4.332106
H	-0.095398	-0.903198	-4.736791
H	0.882515	1.675231	-1.840223
S	-1.593816	3.575768	1.038165
H	-0.796640	4.583781	1.407486
C	1.406786	0.012500	-0.055655
O	2.096162	1.017465	-0.069415
C	2.048173	-1.371497	-0.143381
H	2.075449	-1.812406	0.857751
H	1.442487	-2.016910	-0.777081
C	3.454474	-1.205357	-0.704791
H	4.027041	-0.581227	-0.013681
H	3.392662	-0.673666	-1.656682
C	4.207690	-2.519570	-0.908576
H	4.239439	-3.119865	0.000734
N	5.623896	-2.194439	-1.323547
H	5.639224	-2.280901	-2.355338
H	5.885723	-1.249438	-1.043689
C	3.670443	-3.342383	-2.079818
O	4.236954	-3.355166	-3.143705
O	2.562920	-3.995289	-1.782243
H	2.254132	-4.473572	-2.566553
H	6.306286	-2.850875	-0.945831

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	1.443277
N1	C7	1.367741
N1	H2	1.008732
C3	C5	1.522632
C3	H4	1.093464
C3	H18	1.084916
C5	O16	1.336598
C5	O6	1.209841
C7	C8	1.540927
C7	O9	1.212028
C8	C12	1.529281
C8	N10	1.467266
C8	H11	1.091163
N10	C21	1.351897
N10	H13	1.006403
C12	S19	1.818269
C12	H14	1.087998
C12	H15	1.084669
O16	H17	0.965854
S19	H20	1.337153
C21	C23	1.527914
C21	O22	1.218763
C23	C26	1.523308
C23	H24	1.094262
C23	H25	1.088572
C26	C29	1.528404
C26	H27	1.093163
C26	H28	1.092068
C29	C34	1.528877
C29	N31	1.511142
C29	H30	1.090049
N31	H32	1.035521
N31	H33	1.019755
N31	H38	1.019428
C34	O36	1.319638
C34	O35	1.205385
O36	H37	0.969147

Total SCF energy

	Value	Units
Total Energy	-1406.20389141	Eh
Nuclear Repulsion	1850.64068825	Eh
Electronic Energy	-3256.84457966	Eh
One Electron Energy	-5586.73352666	Eh
Two Electron Energy	2329.88894701	Eh
Potential Energy	-2806.82350350	Eh
Kinetic Energy	1400.61961209	Eh
Virial Ratio	2.00398701
Dispersion correction	-0.079243110	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	13.72800	-7.09795	6.63004
y	-3.93787	-0.42663	-4.36450
z	3.55623	-4.02534	-0.46912
μ [Debye]			20.21111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20389141	Eh
Final Single Point Energy	-1406.28876288
Nuclear Repulsion	1850.64068825	Eh
Zero point vibrational energy	0.31035514	Eh
Dispersion correction	-0.079243110	Eh


Total enthalpy	-1405.95337416	Eh
Final Gibbs free energy	-1406.02019065	Eh

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