/GSH GSH-H_tc_098_OptFreq

Title:	/GSH GSH-H_tc_098_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302745
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_098_OptFreq
N	-0.187252	2.038069	-2.246207
H	-0.071941	2.847114	-2.835734
C	0.320802	0.794066	-2.772314
H	0.476641	0.940311	-3.844108
C	-0.573698	-0.424421	-2.663201
O	-0.143490	-1.548685	-2.616690
C	-0.513719	2.410858	-0.971926
C	-0.880463	1.357411	0.085916
O	-0.656901	3.583236	-0.695597
N	-0.114636	0.121697	0.033991
H	-1.911001	1.079528	-0.148421
C	-0.835006	1.980599	1.483502
H	-0.619527	-0.728004	0.218558
H	0.187385	2.274103	1.715913
H	-1.444758	2.877452	1.518807
O	-1.881985	-0.133429	-2.665135
H	-2.364356	-0.971245	-2.684526
H	1.289039	0.519982	-2.352970
S	-1.352073	0.818388	2.773045
H	-2.666111	1.059733	2.728536
C	1.225208	0.089795	0.165583
O	1.924205	1.093025	0.105620
C	1.817173	-1.299157	0.347216
H	1.257591	-1.834350	1.116317
H	1.671790	-1.850552	-0.585989
C	3.307851	-1.259439	0.674120
H	3.853306	-0.890114	-0.197945
H	3.649726	-2.277625	0.885305
C	3.678841	-0.345054	1.850291
H	3.493493	0.691274	1.575196
N	5.142808	-0.526668	2.170235
H	5.665622	-0.884046	1.371479
H	5.576746	0.343579	2.477503
C	2.968122	-0.692986	3.153720
O	3.527117	-1.302125	4.032057
O	1.723936	-0.255844	3.170868
H	1.284297	-0.496167	4.000909
H	5.186030	-1.194235	2.958455

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	1.443070
N1	C7	1.367240
N1	H2	1.007667
C3	C5	1.515502
C3	H4	1.092893
C3	H18	1.090163
C5	O16	1.340259
C5	O6	1.204662
C7	C8	1.537297
C7	O9	1.212984
C8	C12	1.530907
C8	N10	1.454708
C8	H11	1.092768
N10	C21	1.346669
N10	H13	1.005471
C12	S19	1.811357
C12	H14	1.088780
C12	H15	1.085076
O16	H17	0.966951
S19	H20	1.336759
C21	C23	1.520724
C21	O22	1.224199
C23	C26	1.526619
C23	H25	1.093638
C23	H24	1.091366
C26	C29	1.535289
C26	H28	1.094614
C26	H27	1.092895
C29	C34	1.524830
C29	N31	1.509486
C29	H30	1.088121
N31	H38	1.033830
N31	H33	1.019826
N31	H32	1.019345
C34	O36	1.318858
C34	O35	1.206234
O36	H37	0.969539

Total SCF energy

	Value	Units
Total Energy	-1406.20939642	Eh
Nuclear Repulsion	1925.39027201	Eh
Electronic Energy	-3331.59966843	Eh
One Electron Energy	-5735.49600910	Eh
Two Electron Energy	2403.89634067	Eh
Potential Energy	-2806.84216368	Eh
Kinetic Energy	1400.63276725	Eh
Virial Ratio	2.00398151
Dispersion correction	-0.082166365	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.52222	-4.94136	4.58085
y	-4.35546	2.10895	-2.24650
z	0.00329	1.43835	1.44164
μ [Debye]			13.47616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20939642	Eh
Final Single Point Energy	-1406.30152245
Nuclear Repulsion	1925.39027201	Eh
Zero point vibrational energy	0.3103328	Eh
Dispersion correction	-0.082166365	Eh


Total enthalpy	-1405.96427364	Eh
Final Gibbs free energy	-1406.02976395	Eh

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