/GSH GSH-H_tc_015_OptFreq

Title:	/GSH GSH-H_tc_015_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302826
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_tc_015_OptFreq
N	-1.013414	1.655301	-2.238478
H	-1.589003	1.973704	-3.006656
C	0.402930	1.633329	-2.490468
H	0.986983	2.069430	-1.679850
C	0.693236	2.410221	-3.757009
O	-0.136513	2.918608	-4.457297
C	-1.685405	1.464201	-1.073413
C	-0.916142	1.104353	0.209378
O	-2.891829	1.597233	-1.009816
N	0.035401	-0.001994	0.023863
H	-1.691523	0.725240	0.874469
C	-0.333290	2.359279	0.871500
H	-0.396852	-0.908947	-0.037190
H	0.325557	2.068267	1.687609
H	0.258356	2.951245	0.178286
O	2.012792	2.437523	-4.013056
H	2.136864	2.941380	-4.828720
H	0.785681	0.618159	-2.647396
S	-1.614851	3.375995	1.642827
H	-2.427482	3.464193	0.582928
C	1.382593	0.019659	0.061624
O	2.072926	1.022335	0.125279
C	2.035802	-1.369781	0.029710
H	1.977585	-1.781868	1.041846
H	1.481440	-2.045442	-0.622306
C	3.490129	-1.223963	-0.405227
H	3.886370	-0.339814	0.102408
H	3.549914	-1.029131	-1.480512
C	4.369334	-2.424294	-0.055318
H	4.297094	-2.669897	1.004104
N	5.806904	-2.086474	-0.372741
H	5.997600	-2.487176	-1.306915
H	5.961963	-1.078142	-0.379650
C	4.080628	-3.654182	-0.914598
O	4.801681	-3.958375	-1.830799
O	2.980391	-4.282203	-0.544532
H	2.828809	-5.042119	-1.127538
H	6.461769	-2.512463	0.283156

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	1.438754
N1	C7	1.358480
N1	H2	1.011326
C3	C5	1.513924
C3	H18	1.096218
C3	H4	1.090139
C5	O16	1.344445
C5	O6	1.198893
C7	C8	1.538444
C7	O9	1.215402
C8	C12	1.533937
C8	N10	1.471004
C8	H11	1.089628
N10	C21	1.347895
N10	H13	1.006546
C12	S19	1.808606
C12	H14	1.088486
C12	H15	1.086745
O16	H17	0.966733
S19	H20	1.338482
C21	C23	1.535658
C21	O22	1.219004
C23	C26	1.524959
C23	H24	1.094360
C23	H25	1.090394
C26	C29	1.528474
C26	H28	1.094428
C26	H27	1.093810
C29	C34	1.527854
C29	N31	1.510459
C29	H30	1.089915
N31	H32	1.034219
N31	H33	1.020208
N31	H38	1.020057
C34	O36	1.319803
C34	O35	1.204938
O36	H37	0.969714

Total SCF energy

	Value	Units
Total Energy	-1406.20008276	Eh
Nuclear Repulsion	1752.63994693	Eh
Electronic Energy	-3158.84002969	Eh
One Electron Energy	-5390.65583500	Eh
Two Electron Energy	2231.81580531	Eh
Potential Energy	-2806.80440437	Eh
Kinetic Energy	1400.60432161	Eh
Virial Ratio	2.00399525
Dispersion correction	-0.076324663	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	13.36245	-5.78007	7.58237
y	-8.42430	2.72356	-5.70074
z	4.12858	-3.38039	0.74819
μ [Debye]			24.18726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20008276	Eh
Final Single Point Energy	-1406.28145489
Nuclear Repulsion	1752.63994693	Eh
Zero point vibrational energy	0.30967768	Eh
Dispersion correction	-0.076324663	Eh


Total enthalpy	-1405.94607258	Eh
Final Gibbs free energy	-1406.0137688	Eh

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