/GSH GSH-H_tc_050_OptFreq

Title:	/GSH GSH-H_tc_050_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302792
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_050_OptFreq
N	-1.101699	1.469923	2.333335
H	-1.745448	1.797146	3.039597
C	0.308820	1.687297	2.581894
H	0.817812	2.134430	1.729185
C	1.076386	0.418519	2.937278
O	2.284330	0.381024	2.937499
C	-1.709880	1.429060	1.089163
C	-0.827806	1.170999	-0.146699
O	-2.902861	1.584908	0.991675
N	0.004746	-0.009617	0.025298
H	-0.155263	2.022939	-0.270436
C	-1.690972	1.030411	-1.402153
H	-0.488137	-0.887911	-0.070601
H	-2.381705	1.866091	-1.478277
H	-1.039455	1.040735	-2.276288
O	0.353900	-0.654366	3.233338
H	-0.584251	-0.435464	3.118141
H	0.431226	2.376942	3.419337
S	-2.602823	-0.530727	-1.481766
H	-3.535407	-0.205342	-0.579973
C	1.345224	-0.003470	-0.021299
O	1.998184	1.044492	-0.076309
C	2.010353	-1.356123	0.141825
H	2.082857	-1.519052	1.221910
H	1.352833	-2.143040	-0.230334
C	3.381532	-1.533192	-0.523601
H	3.265805	-1.622623	-1.603739
H	3.788103	-2.481962	-0.170630
C	4.435015	-0.440216	-0.311350
H	5.430121	-0.890200	-0.343962
N	4.305700	0.255144	1.008235
H	3.419951	0.798691	0.961219
H	4.228408	-0.381386	1.800604
C	4.416723	0.615994	-1.420063
O	4.050303	0.403218	-2.534533
O	4.946216	1.772605	-0.985978
H	4.955561	2.402936	-1.719547
H	5.078002	0.900362	1.163850

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	1.448653
N1	C7	1.385467
N1	H2	1.010096
C3	C5	1.524878
C3	H18	1.091744
C3	H4	1.089088
C5	O16	1.326921
C5	O6	1.208526
C7	C8	1.540131
C7	O9	1.207061
C8	C12	1.530028
C8	N10	1.454847
C8	H11	1.092441
N10	C21	1.341302
N10	H13	1.011697
C12	S19	1.809686
C12	H15	1.090272
C12	H14	1.086862
O16	H17	0.970214
S19	H20	1.337467
C21	C23	1.516139
C21	O22	1.235964
C23	C26	1.534365
C23	H24	1.094708
C23	H25	1.090905
C26	C29	1.532799
C26	H28	1.090896
C26	H27	1.089995
C29	C34	1.531391
C29	N31	1.497182
C29	H30	1.092605
N31	H32	1.040291
N31	H33	1.019310
N31	H38	1.018319
C34	O36	1.344076
C34	O35	1.192301
O36	H37	0.967227

Total SCF energy

	Value	Units
Total Energy	-1406.23866794	Eh
Nuclear Repulsion	1914.95936172	Eh
Electronic Energy	-3321.19802966	Eh
One Electron Energy	-5713.12551253	Eh
Two Electron Energy	2391.92748287	Eh
Potential Energy	-2806.89833549	Eh
Kinetic Energy	1400.65966756	Eh
Virial Ratio	2.00398312
Dispersion correction	-0.084510069	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.50100	-3.46974	3.03126
y	-2.06480	2.13199	0.06719
z	1.86751	-0.59270	1.27481
μ [Debye]			8.36023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23866794	Eh
Final Single Point Energy	-1406.32864446
Nuclear Repulsion	1914.95936172	Eh
Zero point vibrational energy	0.31188489	Eh
Dispersion correction	-0.084510069	Eh


Total enthalpy	-1405.99328164	Eh
Final Gibbs free energy	-1406.05790283	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License