/GSH GSH-H_ct_110_OptFreq

Title:	/GSH GSH-H_ct_110_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303023
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_110_OptFreq
N	-1.725332	-1.049710	-2.451886
H	-2.477107	-0.479322	-2.106789
C	-1.850420	-1.563287	-3.793324
H	-2.053001	-0.754653	-4.497072
C	-2.965598	-2.590489	-3.889378
O	-3.695410	-2.891959	-2.981892
C	-0.912416	-1.658506	-1.557832
C	-0.942949	-1.120789	-0.116819
O	-0.122267	-2.534862	-1.856827
N	-0.014719	0.009635	-0.011467
H	-0.586779	-1.937885	0.506833
C	-2.315555	-0.703739	0.399728
H	-0.408101	0.940410	-0.031098
H	-2.207132	-0.347089	1.425264
H	-2.733894	0.128282	-0.173600
O	-3.042317	-3.105034	-5.119372
H	-3.768055	-3.743829	-5.135512
H	-0.911546	-2.032301	-4.082758
S	-3.472061	-2.086090	0.491833
H	-3.578474	-2.326210	-0.824188
C	1.316742	-0.019102	-0.014441
O	1.960982	1.050719	0.007338
C	2.075562	-1.327022	-0.028444
H	2.761857	-1.273302	0.821304
H	1.427770	-2.184963	0.124425
C	2.850445	-1.578132	-1.338186
H	2.156883	-1.953682	-2.089254
H	3.578125	-2.369504	-1.148899
C	3.568906	-0.382427	-1.955528
H	4.319498	-0.732020	-2.668293
N	4.265313	0.446556	-0.916490
H	3.449843	0.822931	-0.308090
H	4.917834	-0.108039	-0.367893
C	2.629368	0.540378	-2.738397
O	1.548463	0.224028	-3.135673
O	3.216869	1.727384	-2.959223
H	2.616852	2.286791	-3.471577
H	4.760560	1.228883	-1.340856

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	1.441827
N1	C7	1.353070
N1	H2	1.004789
C3	C5	1.519208
C3	H4	1.090958
C3	H18	1.088683
C5	O16	1.335488
C5	O6	1.202930
C7	C8	1.538373
C7	O9	1.217265
C8	C12	1.524729
C8	N10	1.466482
C8	H11	1.087862
N10	C21	1.331774
N10	H13	1.010681
C12	S19	1.804684
C12	H15	1.093605
C12	H14	1.091182
O16	H17	0.966962
S19	H20	1.341973
C21	C23	1.512170
C21	O22	1.249014
C23	C26	1.542376
C23	H24	1.093599
C23	H25	1.085848
C26	C29	1.525453
C26	H28	1.091612
C26	H27	1.089114
C29	C34	1.532052
C29	N31	1.500598
C29	H30	1.092537
N31	H32	1.084804
N31	H38	1.018524
N31	H33	1.017014
C34	O36	1.342723
C34	O35	1.194262
O36	H37	0.967193

Total SCF energy

	Value	Units
Total Energy	-1406.24285870	Eh
Nuclear Repulsion	1881.23810634	Eh
Electronic Energy	-3287.48096504	Eh
One Electron Energy	-5647.10133898	Eh
Two Electron Energy	2359.62037394	Eh
Potential Energy	-2807.73158982	Eh
Kinetic Energy	1401.48873112	Eh
Virial Ratio	2.00339220
Dispersion correction	-0.081638373	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.06973	-7.56529	4.50444
y	2.75865	-0.61867	2.13998
z	3.13163	-3.15304	-0.02141
μ [Debye]			12.67590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2428587	Eh
Final Single Point Energy	-1406.32456789
Nuclear Repulsion	1881.23810634	Eh
Zero point vibrational energy	0.31049598	Eh
Dispersion correction	-0.081638373	Eh


Total enthalpy	-1405.99291912	Eh
Final Gibbs free energy	-1406.06043041	Eh

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