/GSH GSH-H_ct_187_OptFreq

Title:	/GSH GSH-H_ct_187_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302948
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_187_OptFreq
N	-0.333352	-1.424485	2.431348
H	-0.282210	-0.420830	2.438530
C	-0.480182	-2.130336	3.685096
H	-0.115680	-1.493702	4.493974
C	0.280436	-3.437403	3.754318
O	-0.072447	-4.397412	4.360525
C	-0.701364	-2.053964	1.277567
C	-0.883445	-1.158086	0.046515
O	-0.882278	-3.253823	1.245481
N	0.011915	-0.007518	0.068675
H	-1.889714	-0.743949	0.153827
C	-0.878846	-1.970391	-1.254557
H	-0.401330	0.905628	-0.043571
H	-0.706043	-1.286642	-2.086341
H	-0.089804	-2.719899	-1.255175
O	1.499938	-3.416485	3.106693
H	1.819408	-4.326776	3.187783
H	-1.520089	-2.385914	3.894861
S	-2.459814	-2.769613	-1.605535
H	-2.370613	-3.696901	-0.646833
C	1.372583	0.015011	0.018256
O	1.983464	1.067020	0.008606
C	2.117486	-1.311896	-0.038712
H	1.706272	-2.029473	0.675690
H	1.930912	-1.747896	-1.022218
C	3.627343	-1.122392	0.103790
H	3.952076	-0.315548	-0.553538
H	4.136491	-2.031772	-0.228158
C	4.160923	-0.776861	1.494910
H	5.250295	-0.767398	1.459713
N	3.783483	-1.851763	2.488572
H	2.769952	-2.033414	2.547803
H	4.226650	-2.732866	2.228674
C	3.757941	0.591629	2.038452
O	4.370544	1.581252	1.802224
O	2.689883	0.505751	2.864424
H	2.474593	1.405354	3.150561
H	4.092183	-1.610077	3.430466

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	1.446260
N1	C7	1.364876
N1	H2	1.004983
C3	C5	1.513855
C3	H4	1.091993
C3	H18	1.091205
C5	O16	1.380956
C5	O6	1.188962
C7	C8	1.533375
C7	O9	1.213846
C8	C12	1.533835
C8	N10	1.458070
C8	H11	1.093436
N10	C21	1.361788
N10	H13	1.008566
C12	S19	1.805935
C12	H14	1.090522
C12	H15	1.088278
O16	H17	0.968125
S19	H20	1.336761
C21	C23	1.522763
C21	O22	1.216549
C23	C26	1.528361
C23	H24	1.092879
C23	H25	1.091874
C26	C29	1.529482
C26	H28	1.093798
C26	H27	1.090197
C29	C34	1.526629
C29	N31	1.511701
C29	H30	1.089982
N31	H32	1.031383
N31	H38	1.020231
N31	H33	1.019944
C34	O36	1.352905
C34	O35	1.187619
O36	H37	0.968251

Total SCF energy

	Value	Units
Total Energy	-1406.20569155	Eh
Nuclear Repulsion	1917.45884958	Eh
Electronic Energy	-3323.66454113	Eh
One Electron Energy	-5717.92289030	Eh
Two Electron Energy	2394.25834917	Eh
Potential Energy	-2806.82125507	Eh
Kinetic Energy	1400.61556352	Eh
Virial Ratio	2.00399119
Dispersion correction	-0.081968901	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.33943	-4.04539	3.29404
y	-1.59280	1.54066	-0.05213
z	-0.61060	2.49736	1.88676
μ [Debye]			9.64989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20569155	Eh
Final Single Point Energy	-1406.29412649
Nuclear Repulsion	1917.45884958	Eh
Zero point vibrational energy	0.31008871	Eh
Dispersion correction	-0.081968901	Eh


Total enthalpy	-1405.95896615	Eh
Final Gibbs free energy	-1406.02477606	Eh

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