/GSH GSH-H_ct_200_OptFreq

Title:	/GSH GSH-H_ct_200_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302936
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_ct_200_OptFreq
N	-0.178032	0.716293	2.807724
H	-0.788904	1.420499	2.431791
C	0.591145	0.986043	4.005843
H	0.463368	2.033127	4.285286
C	2.074829	0.722321	3.782032
O	2.781376	0.175311	4.598179
C	-0.162177	-0.543105	2.287969
C	-0.816976	-0.716819	0.910978
O	0.479671	-1.425712	2.830154
N	0.043656	-0.010720	-0.051594
H	-1.765249	-0.176678	0.887290
C	-1.105245	-2.180212	0.593181
H	-0.273019	0.924202	-0.264879
H	-0.284816	-2.822314	0.902839
H	-1.987410	-2.480607	1.157848
O	2.623882	1.104726	2.630026
H	2.008177	1.438675	1.959678
H	0.282013	0.355895	4.838653
S	-1.424081	-2.326884	-1.184558
H	-2.028181	-3.518072	-1.115106
C	1.421909	-0.045383	-0.040478
O	2.052224	0.994022	-0.145747
C	2.121606	-1.392401	-0.008374
H	1.500033	-2.171437	0.419023
H	2.237221	-1.655078	-1.063373
C	3.498729	-1.329714	0.668465
H	3.811246	-0.284488	0.700096
H	4.233248	-1.875178	0.074358
C	3.479023	-1.902773	2.093969
H	2.515793	-1.710704	2.567049
N	4.515864	-1.253646	2.978998
H	5.187776	-0.719894	2.430684
H	4.043686	-0.606804	3.652408
C	3.630799	-3.417410	2.083487
O	3.006436	-4.121201	1.349055
O	4.517713	-3.858539	2.997161
H	4.547200	-4.825225	2.963716
H	5.020479	-1.964639	3.511551

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	1.449099
N1	C7	1.362527
N1	H2	1.005185
C3	C5	1.523469
C3	H4	1.091238
C3	H18	1.089138
C5	O16	1.332220
C5	O6	1.210175
C7	C8	1.534615
C7	O9	1.218576
C8	C12	1.524996
C8	N10	1.471668
C8	H11	1.091575
N10	C21	1.378734
N10	H13	1.009878
C12	S19	1.812050
C12	H15	1.089633
C12	H14	1.086870
O16	H17	0.969526
S19	H20	1.337419
C21	C23	1.518244
C21	O22	1.220140
C23	C26	1.535744
C23	H25	1.093338
C23	H24	1.084398
C26	C29	1.536505
C26	H27	1.091405
C26	H28	1.090877
C29	C34	1.522259
C29	N31	1.509861
C29	H30	1.090187
N31	H33	1.046345
N31	H38	1.021646
N31	H32	1.018335
C34	O36	1.347595
C34	O35	1.193541
O36	H37	0.967714

Total SCF energy

	Value	Units
Total Energy	-1406.21693987	Eh
Nuclear Repulsion	1967.68073530	Eh
Electronic Energy	-3373.89767517	Eh
One Electron Energy	-5818.66187239	Eh
Two Electron Energy	2444.76419722	Eh
Potential Energy	-2806.87203405	Eh
Kinetic Energy	1400.65509418	Eh
Virial Ratio	2.00397089
Dispersion correction	-0.085302065	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.43779	-0.17726	1.26053
y	0.79885	-0.24866	0.55020
z	1.35403	0.40191	1.75594
μ [Debye]			5.66940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21693987	Eh
Final Single Point Energy	-1406.30889187
Nuclear Repulsion	1967.6807353	Eh
Zero point vibrational energy	0.31091469	Eh
Dispersion correction	-0.085302065	Eh


Total enthalpy	-1405.97357874	Eh
Final Gibbs free energy	-1406.03818582	Eh

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