/GSH GSH-H_ct_199_OptFreq

Title:	/GSH GSH-H_ct_199_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302937
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_199_OptFreq
N	-1.319494	-1.974892	-2.730215
H	-2.068144	-2.475399	-2.269178
C	-1.055196	-2.191361	-4.131956
H	-1.907992	-2.697205	-4.585778
C	0.183483	-3.041442	-4.364084
O	0.754062	-3.673686	-3.508264
C	-0.518903	-1.196620	-1.998560
C	-0.812802	-1.096533	-0.482432
O	0.432063	-0.594084	-2.498922
N	-0.020970	-0.033206	0.098283
H	-0.512746	-2.047860	-0.034832
C	-2.293848	-0.857334	-0.150183
H	-0.422826	0.893422	0.060610
H	-2.351642	-0.438642	0.853101
H	-2.736601	-0.152060	-0.853723
O	0.540782	-3.004279	-5.641762
H	1.346269	-3.524629	-5.762453
H	-0.915750	-1.242676	-4.650331
S	-3.202586	-2.430134	-0.191076
H	-4.419383	-1.914948	-0.395925
C	1.340377	-0.004657	0.085188
O	1.944569	1.058283	0.136799
C	2.081815	-1.331671	0.068938
H	2.068227	-1.704157	1.097390
H	1.575458	-2.078758	-0.538559
C	3.531835	-1.175136	-0.379253
H	4.072381	-2.098132	-0.171467
H	4.008363	-0.382249	0.198561
C	3.731525	-0.884579	-1.864096
H	4.796268	-0.730885	-2.052603
N	3.026677	0.370170	-2.301123
H	3.378078	0.683030	-3.203654
H	2.013073	0.166654	-2.412237
C	3.250271	-1.956908	-2.845082
O	2.998559	-1.676470	-3.989020
O	3.145630	-3.155670	-2.299443
H	2.624685	-3.718643	-2.902576
H	3.105310	1.093787	-1.580492

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	1.442772
N1	C7	1.334905
N1	H2	1.011701
C3	C5	1.520147
C3	H4	1.090456
C3	H18	1.090028
C5	O16	1.327217
C5	O6	1.207361
C7	C8	1.547591
C7	O9	1.231969
C8	C12	1.536588
C8	N10	1.447374
C8	H11	1.093345
N10	C21	1.361709
N10	H13	1.010716
C12	S19	1.816914
C12	H15	1.090142
C12	H14	1.088679
O16	H17	0.966509
S19	H20	1.337152
C21	C23	1.520184
C21	O22	1.223746
C23	C26	1.525758
C23	H24	1.093912
C23	H25	1.087929
C26	C29	1.526125
C26	H28	1.090696
C26	H27	1.089627
C29	C34	1.530957
C29	N31	1.504061
C29	H30	1.092170
N31	H33	1.039788
N31	H38	1.024263
N31	H32	1.017805
C34	O36	1.321250
C34	O35	1.204408
O36	H37	0.975752

Total SCF energy

	Value	Units
Total Energy	-1406.25144958	Eh
Nuclear Repulsion	1964.25767687	Eh
Electronic Energy	-3370.50912646	Eh
One Electron Energy	-5811.68226069	Eh
Two Electron Energy	2441.17313424	Eh
Potential Energy	-2806.93078511	Eh
Kinetic Energy	1400.67933553	Eh
Virial Ratio	2.00397815
Dispersion correction	-0.084573306	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.77129	-1.47522	0.29607
y	4.50077	-3.71490	0.78587
z	4.35688	-4.68720	-0.33032
μ [Debye]			2.29376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25144958	Eh
Final Single Point Energy	-1406.34538259
Nuclear Repulsion	1964.25767687	Eh
Zero point vibrational energy	0.31186237	Eh
Dispersion correction	-0.084573306	Eh


Total enthalpy	-1406.0077497	Eh
Final Gibbs free energy	-1406.07111801	Eh

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