/GSH GSH-H_cc_283_OptFreq

Title:	/GSH GSH-H_cc_283_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303224
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_283_OptFreq
N	-0.697895	-1.652905	2.473631
H	-0.471163	-2.358239	3.157502
C	-0.939119	-0.312650	2.958867
H	-1.511216	0.276270	2.248656
C	0.373951	0.389819	3.274713
O	1.261428	-0.177074	3.890848
C	-0.583751	-2.088977	1.179678
C	-0.942772	-1.085733	0.078248
O	-0.248506	-3.230274	0.939306
N	0.015375	0.008797	-0.001386
H	-1.870710	-0.612466	0.413958
C	-1.316368	-1.745625	-1.254636
H	-0.378873	0.931856	-0.106441
H	-2.079470	-2.500409	-1.067005
H	-1.771353	-0.976670	-1.881152
O	0.459235	1.614303	2.810184
H	1.365916	1.952235	2.924205
H	-1.516512	-0.363494	3.884852
S	-0.010402	-2.455705	-2.273655
H	0.150860	-3.573973	-1.558346
C	1.378409	0.061193	-0.072239
O	1.910786	1.156937	-0.161620
C	2.224552	-1.200791	0.003162
H	1.653183	-2.066458	-0.313344
H	3.032700	-1.063061	-0.715646
C	2.774737	-1.506017	1.402147
H	3.138042	-2.536050	1.392991
H	1.954504	-1.479817	2.117455
C	3.925196	-0.634822	1.953837
H	4.891092	-1.020092	1.628338
N	3.865189	-0.723402	3.454928
H	2.939985	-0.338266	3.763241
H	3.928438	-1.691840	3.765529
C	3.876374	0.856343	1.635497
O	3.328271	1.650681	2.361132
O	4.568083	1.129883	0.549827
H	4.354230	2.026387	0.250959
H	4.608464	-0.186579	3.899836

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	1.445658
N1	C7	1.370220
N1	H2	1.008257
C3	C5	1.522292
C3	H18	1.092436
C3	H4	1.085597
C5	O16	1.312411
C5	O6	1.220084
C7	C8	1.532496
C7	O9	1.213560
C8	C12	1.533496
C8	N10	1.456840
C8	H11	1.094418
N10	C21	1.365880
N10	H13	1.009211
C12	S19	1.802265
C12	H15	1.091249
C12	H14	1.089600
O16	H17	0.974305
S19	H20	1.337234
C21	C23	1.521265
C21	O22	1.221503
C23	C26	1.533957
C23	H25	1.090302
C23	H24	1.084444
C26	C29	1.544959
C26	H27	1.092265
C26	H28	1.088639
C29	C34	1.525548
C29	N31	1.504899
C29	H30	1.089650
N31	H32	1.048518
N31	H38	1.019107
N31	H33	1.018992
C34	O36	1.316041
C34	O35	1.207450
O36	H37	0.968904

Total SCF energy

	Value	Units
Total Energy	-1406.21404215	Eh
Nuclear Repulsion	1986.23346699	Eh
Electronic Energy	-3392.44750915	Eh
One Electron Energy	-5856.16095435	Eh
Two Electron Energy	2463.71344520	Eh
Potential Energy	-2806.86831732	Eh
Kinetic Energy	1400.65427516	Eh
Virial Ratio	2.00396941
Dispersion correction	-0.086692578	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.49313	1.34338	1.83651
y	-4.59287	4.65958	0.06670
z	4.18904	-1.14396	3.04508
μ [Debye]			9.04029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21404215	Eh
Final Single Point Energy	-1406.30782589
Nuclear Repulsion	1986.23346699	Eh
Zero point vibrational energy	0.31195873	Eh
Dispersion correction	-0.086692578	Eh


Total enthalpy	-1405.97134065	Eh
Final Gibbs free energy	-1406.03536462	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License