/GSH GSH-H_tt_019_OptFreq

Title:	/GSH GSH-H_tt_019_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302459
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_tt_019_OptFreq
N	0.220786	2.919483	-0.904182
H	1.072614	2.402422	-0.743316
C	0.349082	4.325805	-1.199503
H	1.120164	4.479890	-1.955491
C	0.720776	5.123115	0.041135
O	1.012282	4.643384	1.107897
C	-0.861016	2.536333	-0.188720
C	-0.963375	1.109269	0.379273
O	-1.814716	3.257541	0.022872
N	0.029483	0.073412	0.041948
H	-1.892733	0.747671	-0.066667
C	-1.207205	1.186581	1.891717
H	-0.382075	-0.839542	-0.062217
H	-2.017792	1.891933	2.061363
H	-1.522073	0.211445	2.266232
O	0.709845	6.434333	-0.206975
H	0.948896	6.899539	0.605885
H	-0.588417	4.715412	-1.593019
S	0.226640	1.650771	2.888240
H	0.487638	2.825405	2.291128
C	1.363540	0.077220	0.074140
O	2.068628	1.097510	0.126391
C	2.052800	-1.276272	0.060091
H	1.405366	-2.061854	-0.330311
H	2.895517	-1.190897	-0.628462
C	2.538610	-1.697028	1.464377
H	3.260893	-2.509441	1.350378
H	1.707866	-2.099844	2.043794
C	3.139326	-0.571533	2.311267
H	2.345213	0.118718	2.616639
N	4.116232	0.253721	1.537694
H	4.833044	-0.320612	1.096782
H	3.541243	0.769572	0.818808
C	3.858732	-1.063687	3.555623
O	4.981567	-0.728179	3.823755
O	3.092135	-1.868973	4.280860
H	3.576187	-2.133471	5.076890
H	4.601654	0.894629	2.166519

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	1.442711
N1	C7	1.352400
N1	H2	1.009376
C3	C5	1.520869
C3	H4	1.090792
C3	H18	1.088831
C5	O16	1.334530
C5	O6	1.205445
C7	C8	1.539352
C7	O9	1.214272
C8	C12	1.533922
C8	N10	1.473959
C8	H11	1.092393
N10	C21	1.334451
N10	H13	1.006834
C12	S19	1.806777
C12	H15	1.091006
C12	H14	1.087820
O16	H17	0.966594
S19	H20	1.343290
C21	C23	1.518953
C21	O22	1.241318
C23	C26	1.544366
C23	H25	1.091589
C23	H24	1.090286
C26	C29	1.531281
C26	H27	1.093025
C26	H28	1.090009
C29	C34	1.519270
C29	N31	1.494592
C29	H30	1.095588
N31	H33	1.055231
N31	H38	1.020695
N31	H32	1.018863
C34	O36	1.327451
C34	O35	1.202173
O36	H37	0.968467

Total SCF energy

	Value	Units
Total Energy	-1406.23768895	Eh
Nuclear Repulsion	1879.64275660	Eh
Electronic Energy	-3285.88044556	Eh
One Electron Energy	-5643.58853359	Eh
Two Electron Energy	2357.70808803	Eh
Potential Energy	-2806.90731269	Eh
Kinetic Energy	1400.66962374	Eh
Virial Ratio	2.00397529
Dispersion correction	-0.081251090	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.70723	-0.08938	2.61785
y	-9.92969	6.54615	-3.38354
z	-4.14220	3.75306	-0.38914
μ [Debye]			10.91875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23768895	Eh
Final Single Point Energy	-1406.32485378
Nuclear Repulsion	1879.6427566	Eh
Zero point vibrational energy	0.31160718	Eh
Dispersion correction	-0.081251090	Eh


Total enthalpy	-1405.98890695	Eh
Final Gibbs free energy	-1406.05442393	Eh

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