/GSH GSH-H_cc_244_OptFreq

Title:	/GSH GSH-H_cc_244_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303263
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_244_OptFreq
N	-0.841667	-1.019694	2.763364
H	-0.665380	-1.538408	3.609862
C	-0.881481	0.419610	2.868779
H	-1.539934	0.867142	2.127717
C	0.515472	1.011374	2.739150
O	1.528066	0.385262	2.977237
C	-0.662027	-1.738786	1.624486
C	-1.009578	-1.041176	0.303908
O	-0.258760	-2.896543	1.686978
N	-0.009435	-0.038859	-0.048821
H	-1.907616	-0.457666	0.527409
C	-1.462966	-1.994679	-0.809105
H	-0.363337	0.887268	-0.235577
H	-2.276834	-2.610955	-0.425861
H	-1.882800	-1.373736	-1.602039
O	0.496535	2.267566	2.349641
H	1.403099	2.575621	2.196193
H	-1.278223	0.696593	3.847425
S	-0.259889	-3.044928	-1.643012
H	-0.151671	-3.963273	-0.677862
C	1.368450	-0.047903	-0.049167
O	1.962737	1.009372	-0.122464
C	2.123829	-1.359773	0.000407
H	2.385115	-1.564882	-1.038850
H	1.479024	-2.185508	0.284176
C	3.396544	-1.270746	0.858285
H	3.457892	-0.299116	1.350432
H	4.291365	-1.358696	0.245905
C	3.471026	-2.379747	1.902374
H	3.433783	-3.362361	1.425301
N	2.298128	-2.313346	2.842793
H	2.054344	-1.325521	3.045595
H	1.451441	-2.745703	2.435257
C	4.785347	-2.323937	2.676733
O	5.841266	-2.152224	2.152442
O	4.606074	-2.526273	3.998851
H	5.471834	-2.515807	4.431259
H	2.525925	-2.781270	3.719386

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	1.443708
N1	C7	1.358826
N1	H2	1.008316
C3	C5	1.522651
C3	H18	1.091729
C3	H4	1.087666
C5	O16	1.315330
C5	O6	1.214104
C7	C8	1.533420
C7	O9	1.227571
C8	C12	1.534121
C8	N10	1.459227
C8	H11	1.094033
N10	C21	1.377915
N10	H13	1.008878
C12	S19	1.801615
C12	H15	1.091135
C12	H14	1.090437
O16	H17	0.969692
S19	H20	1.336631
C21	C23	1.514615
C21	O22	1.215064
C23	C26	1.537428
C23	H24	1.091052
C23	H25	1.085420
C26	C29	1.524976
C26	H27	1.090888
C26	H28	1.087864
C29	C34	1.526495
C29	N31	1.504821
C29	H30	1.092939
N31	H32	1.037477
N31	H33	1.034358
N31	H38	1.019441
C34	O36	1.349472
C34	O35	1.191357
O36	H37	0.967795

Total SCF energy

	Value	Units
Total Energy	-1406.22111852	Eh
Nuclear Repulsion	1955.31573534	Eh
Electronic Energy	-3361.53685386	Eh
One Electron Energy	-5793.16246211	Eh
Two Electron Energy	2431.62560825	Eh
Potential Energy	-2806.88266616	Eh
Kinetic Energy	1400.66154764	Eh
Virial Ratio	2.00396925
Dispersion correction	-0.085938421	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.81440	3.75986	-1.05454
y	-1.83927	1.53628	-0.30298
z	1.70216	1.10998	2.81214
μ [Debye]			7.67268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22111852	Eh
Final Single Point Energy	-1406.31418323
Nuclear Repulsion	1955.31573534	Eh
Zero point vibrational energy	0.31171029	Eh
Dispersion correction	-0.085938421	Eh


Total enthalpy	-1405.9779485	Eh
Final Gibbs free energy	-1406.04223725	Eh

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