/GSH GSH-H_cc_270_OptFreq

Title:	/GSH GSH-H_cc_270_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303237
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_270_OptFreq
N	-2.196931	-0.603428	-1.882474
H	-3.088982	-0.779767	-2.323218
C	-1.064672	-0.435263	-2.772974
H	-0.190075	-1.000231	-2.460423
C	-0.644385	1.020931	-2.955706
O	0.328293	1.337117	-3.597514
C	-2.206480	-1.073933	-0.584415
C	-0.909515	-1.084935	0.251331
O	-3.231657	-1.483287	-0.097415
N	-0.036768	0.048592	-0.018687
H	-0.385593	-2.002626	-0.024649
C	-1.283233	-1.146436	1.734687
H	-0.445356	0.960838	0.146102
H	-1.958201	-1.980636	1.905544
H	-0.390152	-1.292708	2.340241
O	-1.415940	1.936921	-2.389792
H	-2.152378	1.491656	-1.942252
H	-1.326329	-0.810926	-3.763941
S	-2.139095	0.362355	2.265710
H	-1.080237	0.967010	2.816056
C	1.308293	0.046642	-0.012832
O	1.917623	1.124429	-0.004739
C	2.032367	-1.283244	-0.036071
H	1.901096	-1.750079	0.944654
H	1.557488	-1.939905	-0.761571
C	3.535819	-1.207018	-0.335824
H	3.879179	-2.226718	-0.507063
H	4.077349	-0.850041	0.544084
C	3.976896	-0.355694	-1.540298
H	4.894588	-0.763398	-1.967620
N	4.266284	1.048116	-1.094234
H	3.405710	1.319223	-0.534117
H	5.103569	1.098476	-0.519410
C	2.925321	-0.306748	-2.650937
O	2.237585	-1.256479	-2.910668
O	2.873185	0.878869	-3.235918
H	2.004195	0.980959	-3.695888
H	4.353850	1.673315	-1.895215

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	1.450269
N1	C7	1.380733
N1	H2	1.010498
C3	C5	1.526608
C3	H18	1.091606
C3	H4	1.087105
C5	O16	1.324611
C5	O6	1.207474
C7	C8	1.542955
C7	O9	1.206535
C8	C12	1.530945
C8	N10	1.455844
C8	H11	1.092161
N10	C21	1.345075
N10	H13	1.013061
C12	S19	1.814094
C12	H15	1.088892
C12	H14	1.086583
O16	H17	0.969997
S19	H20	1.337785
C21	C23	1.514404
C21	O22	1.238133
C23	C26	1.534937
C23	H24	1.094070
C23	H25	1.087687
C26	C29	1.539500
C26	H28	1.093126
C26	H27	1.089498
C29	C34	1.530269
C29	N31	1.501133
C29	H30	1.091323
N31	H32	1.061988
N31	H38	1.019859
N31	H33	1.016860
C34	O36	1.323106
C34	O35	1.201012
O36	H37	0.988503

Total SCF energy

	Value	Units
Total Energy	-1406.22870588	Eh
Nuclear Repulsion	1946.50940948	Eh
Electronic Energy	-3352.73811536	Eh
One Electron Energy	-5775.87234650	Eh
Two Electron Energy	2423.13423114	Eh
Potential Energy	-2806.86329043	Eh
Kinetic Energy	1400.63458455	Eh
Virial Ratio	2.00399399
Dispersion correction	-0.084678122	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.66191	-8.36795	4.29396
y	-5.46912	5.09063	-0.37849
z	4.37597	-4.13454	0.24144
μ [Debye]			10.97388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22870588	Eh
Final Single Point Energy	-1406.31965392
Nuclear Repulsion	1946.50940948	Eh
Zero point vibrational energy	0.31084697	Eh
Dispersion correction	-0.084678122	Eh


Total enthalpy	-1405.98545746	Eh
Final Gibbs free energy	-1406.04969828	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License