/GSH GSH-H_cc_308_OptFreq

Title:	/GSH GSH-H_cc_308_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303201
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_cc_308_OptFreq
N	-0.733218	-3.611329	-0.074798
H	-0.809770	-4.331183	0.628830
C	-0.389124	-4.090169	-1.389335
H	-1.187131	-4.699875	-1.816499
C	0.889328	-4.911923	-1.347573
O	1.613840	-5.023361	-0.380482
C	-0.726583	-2.373602	0.484783
C	-0.994517	-1.071640	-0.291444
O	-0.597053	-2.288221	1.703998
N	-0.057939	-0.026009	0.080663
H	-1.948458	-0.783147	0.163658
C	-1.231381	-1.067358	-1.808087
H	-0.441025	0.907678	0.094426
H	-1.400801	-0.031349	-2.098599
H	-0.347182	-1.376249	-2.366130
O	1.125383	-5.490785	-2.511304
H	1.945369	-6.003070	-2.461217
H	-0.211779	-3.276535	-2.083977
S	-2.637060	-2.058456	-2.372923
H	-3.592739	-1.216077	-1.966521
C	1.313422	-0.007566	0.080961
O	1.919267	1.041152	0.106443
C	2.070535	-1.316411	0.223884
H	1.495345	-2.187810	-0.086338
H	2.950503	-1.259174	-0.416979
C	2.498348	-1.410198	1.698629
H	1.678558	-1.089286	2.347338
H	3.326271	-0.724326	1.868160
C	2.921779	-2.812798	2.114111
H	3.657239	-3.220590	1.416277
N	1.748147	-3.742502	2.138646
H	0.852043	-3.215021	2.199347
H	1.701188	-4.315904	1.282442
C	3.530535	-2.879725	3.512952
O	3.128197	-3.645700	4.350363
O	4.536638	-2.032211	3.659470
H	4.903186	-2.124714	4.550962
H	1.841981	-4.331167	2.975244

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	1.440728
N1	C7	1.358360
N1	H2	1.009526
C3	C5	1.520350
C3	H4	1.091341
C3	H18	1.084426
C5	O16	1.321012
C5	O6	1.213508
C7	C8	1.539293
C7	O9	1.229046
C8	C12	1.535034
C8	N10	1.452235
C8	H11	1.095605
N10	C21	1.371485
N10	H13	1.009314
C12	S19	1.810317
C12	H15	1.090245
C12	H14	1.089227
O16	H17	0.968154
S19	H20	1.337194
C21	C23	1.518790
C21	O22	1.211407
C23	C26	1.538406
C23	H25	1.090103
C23	H24	1.089228
C26	C29	1.522894
C26	H27	1.093555
C26	H28	1.088401
C29	C34	1.527030
C29	N31	1.497452
C29	H30	1.092780
N31	H32	1.041596
N31	H33	1.031543
N31	H38	1.027243
C34	O36	1.323628
C34	O35	1.204097
O36	H37	0.968335

Total SCF energy

	Value	Units
Total Energy	-1406.22181465	Eh
Nuclear Repulsion	1877.63417486	Eh
Electronic Energy	-3283.85598950	Eh
One Electron Energy	-5637.76197568	Eh
Two Electron Energy	2353.90598618	Eh
Potential Energy	-2806.86163232	Eh
Kinetic Energy	1400.63981767	Eh
Virial Ratio	2.00398532
Dispersion correction	-0.082981611	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.03925	0.44274	0.48199
y	0.72641	-2.81532	-2.08892
z	-1.81523	1.76517	-0.05007
μ [Debye]			5.45060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22181465	Eh
Final Single Point Energy	-1406.30955146
Nuclear Repulsion	1877.63417486	Eh
Zero point vibrational energy	0.31118591	Eh
Dispersion correction	-0.082981611	Eh


Total enthalpy	-1405.97470842	Eh
Final Gibbs free energy	-1406.04009371	Eh

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