/GSH GSH-H_ct_254_OptFreq

Title:	/GSH GSH-H_ct_254_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302886
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_254_OptFreq
N	-0.589634	-2.121313	1.776379
H	-0.567989	-1.174506	2.118311
C	-0.273073	-3.216811	2.682078
H	-0.363473	-2.871083	3.707986
C	1.172956	-3.640130	2.430632
O	2.101814	-3.230842	3.103880
C	-0.684346	-2.326628	0.446502
C	-0.877522	-1.075549	-0.415548
O	-0.589598	-3.451592	-0.037745
N	0.037162	-0.007863	-0.009068
H	-1.883171	-0.710439	-0.190387
C	-0.829617	-1.395219	-1.911795
H	-0.319178	0.929066	-0.134003
H	-0.777471	-0.450487	-2.453946
H	0.057583	-1.972850	-2.168914
O	1.399658	-4.393866	1.371491
H	0.590868	-4.408730	0.803677
H	-0.956390	-4.049597	2.512080
S	-2.314093	-2.218794	-2.524513
H	-2.058157	-3.418283	-1.994975
C	1.416679	-0.023772	-0.023928
O	2.051678	1.006601	-0.045408
C	2.102809	-1.372744	0.133483
H	1.921616	-1.660719	1.169656
H	1.643493	-2.134826	-0.496594
C	3.599444	-1.297999	-0.137066
H	4.029980	-0.424646	0.360132
H	3.788112	-1.165337	-1.201922
C	4.332566	-2.567853	0.293061
H	3.788640	-3.458304	-0.031991
N	4.435946	-2.670169	1.791642
H	4.730640	-1.778634	2.190325
H	3.532161	-2.951771	2.253115
C	5.718602	-2.644985	-0.347379
O	5.901441	-2.460262	-1.509962
O	6.673816	-2.970261	0.545236
H	7.521574	-3.036284	0.082241
H	5.147558	-3.356068	2.046060

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	1.456234
N1	C7	1.348962
N1	H2	1.006891
C3	C5	1.527555
C3	H18	1.090575
C3	H4	1.086364
C5	O16	1.319580
C5	O6	1.218013
C7	C8	1.531550
C7	O9	1.228420
C8	C12	1.530764
C8	N10	1.463498
C8	H11	1.093313
N10	C21	1.379689
N10	H13	1.010160
C12	S19	1.804818
C12	H14	1.090489
C12	H15	1.089446
O16	H17	0.988319
S19	H20	1.335922
C21	C23	1.521604
C21	O22	1.210518
C23	C26	1.522728
C23	H24	1.090603
C23	H25	1.090292
C26	C29	1.528073
C26	H27	1.093304
C26	H28	1.089547
C29	C34	1.528793
C29	N31	1.505623
C29	H30	1.092894
N31	H33	1.053131
N31	H38	1.020577
N31	H32	1.020111
C34	O36	1.347219
C34	O35	1.191282
O36	H37	0.968203

Total SCF energy

	Value	Units
Total Energy	-1406.22958139	Eh
Nuclear Repulsion	1871.50785790	Eh
Electronic Energy	-3277.73743929	Eh
One Electron Energy	-5625.64868133	Eh
Two Electron Energy	2347.91124204	Eh
Potential Energy	-2806.86694925	Eh
Kinetic Energy	1400.63736785	Eh
Virial Ratio	2.00399262
Dispersion correction	-0.082513926	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.96643	-0.03421	1.93222
y	0.36521	-1.19569	-0.83048
z	4.32072	-1.62069	2.70003
μ [Debye]			8.69923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22958139	Eh
Final Single Point Energy	-1406.31747459
Nuclear Repulsion	1871.5078579	Eh
Zero point vibrational energy	0.31108942	Eh
Dispersion correction	-0.082513926	Eh


Total enthalpy	-1405.98313014	Eh
Final Gibbs free energy	-1406.04817263	Eh

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