/GSH GSH-H_cc_361_OptFreq

Title:	/GSH GSH-H_cc_361_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303152
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_361_OptFreq
N	-0.892306	-2.612643	-2.077066
H	-0.543978	-2.761550	-3.014010
C	-1.313599	-3.820826	-1.383925
H	-1.811077	-3.590453	-0.446842
C	-0.073943	-4.651551	-1.094524
O	0.447451	-4.729404	-0.001109
C	-0.315958	-1.512895	-1.486336
C	-0.787168	-1.130871	-0.070215
O	0.484155	-0.832637	-2.094671
N	-0.035008	-0.014105	0.447934
H	-0.669098	-1.994523	0.589751
C	-2.283145	-0.774893	-0.083893
H	-0.438056	0.893108	0.247462
H	-2.868430	-1.605204	-0.473337
H	-2.605295	-0.590589	0.941368
O	0.425600	-5.193928	-2.196796
H	1.307687	-5.550123	-2.013980
H	-2.000027	-4.378269	-2.020708
S	-2.686512	0.737297	-0.987044
H	-2.293266	0.319948	-2.197122
C	1.319431	0.032666	0.596279
O	1.926414	1.076646	0.711636
C	2.075384	-1.289259	0.671377
H	2.440398	-1.389625	1.696357
H	1.439389	-2.147053	0.469204
C	3.240515	-1.225508	-0.312209
H	3.808553	-0.312990	-0.115066
H	2.834289	-1.162277	-1.327369
C	4.181512	-2.432789	-0.232437
H	4.774878	-2.440127	0.680569
N	5.105413	-2.375057	-1.422657
H	4.599219	-2.827091	-2.198778
H	5.329542	-1.411005	-1.671209
C	3.389301	-3.722830	-0.398396
O	3.185629	-4.177387	-1.504984
O	2.932069	-4.182450	0.735914
H	2.148881	-4.756039	0.563884
H	5.974609	-2.887594	-1.273011

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	1.455211
N1	C7	1.374985
N1	H2	1.010628
C3	C5	1.520067
C3	H18	1.089687
C3	H4	1.085671
C5	O16	1.326167
C5	O6	1.213865
C7	C8	1.540578
C7	O9	1.213673
C8	C12	1.537808
C8	N10	1.442702
C8	H11	1.093339
N10	C21	1.363341
N10	H13	1.012755
C12	S19	1.806960
C12	H15	1.090371
C12	H14	1.087953
O16	H17	0.968697
S19	H20	1.339071
C21	C23	1.524661
C21	O22	1.213108
C23	C26	1.526118
C23	H24	1.092654
C23	H25	1.086818
C26	C29	1.532764
C26	H28	1.095248
C26	H27	1.092804
C29	C34	1.522940
C29	N31	1.507829
C29	H30	1.088906
N31	H32	1.030985
N31	H33	1.020494
N31	H38	1.020093
C34	O36	1.306511
C34	O35	1.213524
O36	H37	0.985892

Total SCF energy

	Value	Units
Total Energy	-1406.21417401	Eh
Nuclear Repulsion	1899.17861983	Eh
Electronic Energy	-3305.39279385	Eh
One Electron Energy	-5681.96941558	Eh
Two Electron Energy	2376.57662173	Eh
Potential Energy	-2806.83028398	Eh
Kinetic Energy	1400.61610997	Eh
Virial Ratio	2.00399686
Dispersion correction	-0.082912968	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.16548	-1.98996	4.17552
y	-2.38281	-0.43515	-2.81796
z	0.16981	-1.20571	-1.03590
μ [Debye]			13.07208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21417401	Eh
Final Single Point Energy	-1406.30462181
Nuclear Repulsion	1899.17861983	Eh
Zero point vibrational energy	0.3112945	Eh
Dispersion correction	-0.082912968	Eh


Total enthalpy	-1405.9681761	Eh
Final Gibbs free energy	-1406.0333572	Eh

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