/GSH GSH-H_cc_166_OptFreq

Title:	/GSH GSH-H_cc_166_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303341
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_166_OptFreq
N	-1.619164	-2.285609	2.498336
H	-1.368609	-2.536555	3.443314
C	-3.025324	-2.336813	2.141553
H	-3.613540	-2.385769	3.059488
C	-3.450068	-3.535246	1.288917
O	-4.466406	-3.522279	0.660780
C	-0.619794	-1.603644	1.866043
C	-0.920837	-1.031703	0.466344
O	0.462067	-1.444758	2.392107
N	0.037323	0.012846	0.125798
H	-1.865523	-0.489912	0.539604
C	-1.151305	-2.085817	-0.639067
H	-0.335001	0.950777	0.108580
H	-2.182428	-2.427887	-0.590318
H	-1.031949	-1.582838	-1.597539
O	-2.632572	-4.598690	1.304909
H	-1.812478	-4.377751	1.765000
H	-3.352469	-1.438660	1.620465
S	-0.091992	-3.563410	-0.585427
H	-1.064698	-4.453172	-0.802836
C	1.378009	0.015758	0.086648
O	1.953402	1.116467	0.007011
C	2.173456	-1.264623	0.053075
H	1.580885	-2.091716	0.419190
H	2.393292	-1.470013	-1.000514
C	3.455416	-1.206292	0.897128
H	3.739939	-2.226905	1.150943
H	3.253247	-0.697695	1.841569
C	4.680624	-0.573303	0.229264
H	5.548176	-0.708219	0.878062
N	4.500293	0.885767	-0.030397
H	4.910774	1.105211	-0.943601
H	3.425749	1.089815	-0.057836
C	5.022209	-1.203531	-1.117490
O	5.167817	-0.554167	-2.119772
O	5.142162	-2.522089	-1.029169
H	5.386102	-2.875411	-1.897053
H	4.931842	1.459887	0.687784

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	1.451620
N1	C7	1.365141
N1	H2	1.009324
C3	C5	1.530894
C3	H4	1.091329
C3	H18	1.088685
C5	O16	1.341443
C5	O6	1.194850
C7	C8	1.541720
C7	O9	1.213430
C8	C12	1.544735
C8	N10	1.457781
C8	H11	1.091483
N10	C21	1.341261
N10	H13	1.009275
C12	S19	1.818874
C12	H15	1.088991
C12	H14	1.087476
O16	H17	0.965946
S19	H20	1.336076
C21	C23	1.507726
C21	O22	1.244580
C23	C26	1.535985
C23	H25	1.095702
C23	H24	1.081325
C26	C29	1.532270
C26	H28	1.091564
C26	H27	1.089507
C29	C34	1.525652
C29	N31	1.492926
C29	H30	1.091690
N31	H33	1.094090
N31	H32	1.024984
N31	H38	1.015693
C34	O36	1.326946
C34	O35	1.203098
O36	H37	0.968280

Total SCF energy

	Value	Units
Total Energy	-1406.22457016	Eh
Nuclear Repulsion	1846.62832346	Eh
Electronic Energy	-3252.85289362	Eh
One Electron Energy	-5576.91567709	Eh
Two Electron Energy	2324.06278346	Eh
Potential Energy	-2806.86325258	Eh
Kinetic Energy	1400.63868241	Eh
Virial Ratio	2.00398810
Dispersion correction	-0.082470040	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.44701	-1.14413	3.30288
y	5.01465	-2.96618	2.04847
z	2.14152	-1.43472	0.70680
μ [Debye]			10.04085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22457016	Eh
Final Single Point Energy	-1406.31210283
Nuclear Repulsion	1846.62832346	Eh
Zero point vibrational energy	0.31003533	Eh
Dispersion correction	-0.082470040	Eh


Total enthalpy	-1405.97808194	Eh
Final Gibbs free energy	-1406.04357681	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License