/GSH GSH-H_ct_221_OptFreq

Title:	/GSH GSH-H_ct_221_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302917
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_221_OptFreq
N	-0.866488	-2.186833	1.793166
H	-1.154022	-1.276172	2.113487
C	-0.787312	-3.267021	2.753453
H	-1.685295	-3.298301	3.368020
C	0.388740	-3.152220	3.708415
O	0.308341	-3.139661	4.896133
C	-0.641507	-2.358999	0.472357
C	-0.870098	-1.090969	-0.379160
O	-0.273180	-3.428233	-0.000568
N	0.055143	-0.014588	-0.023155
H	-1.860025	-0.723004	-0.095345
C	-0.921554	-1.413334	-1.874069
H	-0.295127	0.917576	-0.191491
H	0.053466	-1.727475	-2.243547
H	-1.607906	-2.237779	-2.059063
O	1.609800	-3.074750	3.075509
H	2.258001	-2.971505	3.788310
H	-0.708061	-4.202346	2.197685
S	-1.384406	0.028673	-2.862256
H	-2.702615	-0.045759	-2.643672
C	1.434145	-0.079162	-0.052393
O	2.135923	0.903213	-0.041193
C	1.970941	-1.490624	-0.025778
H	1.507264	-1.955871	0.838686
H	1.596767	-2.006051	-0.912192
C	3.467451	-1.690256	0.092761
H	3.821765	-1.381492	1.078610
H	4.022782	-1.108952	-0.641817
C	3.753264	-3.181445	-0.144310
H	3.717929	-3.402827	-1.213089
N	2.713827	-4.062913	0.504893
H	2.512237	-3.768546	1.469694
H	1.809212	-4.037315	0.016628
C	5.092439	-3.647576	0.407661
O	5.183965	-4.560633	1.186470
O	6.092122	-2.928665	-0.076967
H	6.928986	-3.253696	0.286867
H	3.070237	-5.019301	0.556119

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	1.447490
N1	C7	1.350849
N1	H2	1.007266
C3	C5	1.519286
C3	H18	1.090867
C3	H4	1.088597
C5	O16	1.377519
C5	O6	1.190502
C7	C8	1.544421
C7	O9	1.225799
C8	C12	1.530137
C8	N10	1.463355
C8	H11	1.093574
N10	C21	1.380823
N10	H13	1.009929
C12	S19	1.808350
C12	H14	1.088973
C12	H15	1.088582
O16	H17	0.968973
S19	H20	1.338280
C21	C23	1.510326
C21	O22	1.207344
C23	C26	1.514413
C23	H25	1.091513
C23	H24	1.085702
C26	C29	1.536729
C26	H27	1.092141
C26	H28	1.088996
C29	C34	1.521624
C29	N31	1.509596
C29	H30	1.092038
N31	H32	1.028655
N31	H33	1.028293
N31	H38	1.021925
C34	O36	1.323278
C34	O35	1.203575
O36	H37	0.968691

Total SCF energy

	Value	Units
Total Energy	-1406.21666172	Eh
Nuclear Repulsion	1858.08011790	Eh
Electronic Energy	-3264.29677962	Eh
One Electron Energy	-5598.46199324	Eh
Two Electron Energy	2334.16521362	Eh
Potential Energy	-2806.85436276	Eh
Kinetic Energy	1400.63770104	Eh
Virial Ratio	2.00398316
Dispersion correction	-0.080932325	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.73089	2.45556	0.72467
y	-3.72262	1.54250	-2.18012
z	-2.66529	2.81457	0.14928
μ [Debye]			5.85185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21666172	Eh
Final Single Point Energy	-1406.30357582
Nuclear Repulsion	1858.0801179	Eh
Zero point vibrational energy	0.31098416	Eh
Dispersion correction	-0.080932325	Eh


Total enthalpy	-1405.96754094	Eh
Final Gibbs free energy	-1406.03358857	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License