/GSH GSH-H_tc_120_OptFreq

Title:	/GSH GSH-H_tc_120_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302723
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_120_OptFreq
N	-2.823375	1.573374	1.464879
H	-3.637626	1.157198	1.890433
C	-2.296375	2.773873	2.066933
H	-1.938989	3.470084	1.303853
C	-1.151376	2.505383	3.031487
O	-0.462877	1.518106	3.026674
C	-2.173637	0.733119	0.628340
C	-0.880421	1.199076	-0.049122
O	-2.601678	-0.375033	0.354577
N	-0.042433	0.007708	-0.089177
H	-0.355076	1.962751	0.514993
C	-1.160320	1.696906	-1.472204
H	-0.554407	-0.865014	-0.088927
H	-0.206169	1.899700	-1.959494
H	-1.677284	0.926876	-2.043983
O	-0.976807	3.537534	3.864598
H	-0.226566	3.340008	4.440675
H	-3.098475	3.285112	2.596724
S	-2.080489	3.249577	-1.536109
H	-3.289476	2.737153	-1.279258
C	1.276210	0.030969	-0.050681
O	1.904074	1.115437	-0.024475
C	1.985849	-1.305988	-0.082375
H	1.288833	-2.088903	0.217762
H	2.244560	-1.514378	-1.124045
C	3.234899	-1.411889	0.804085
H	3.500130	-2.466796	0.869083
H	3.008927	-1.082670	1.821991
C	4.493595	-0.686639	0.321471
H	5.337520	-1.000139	0.941597
N	4.357005	0.795863	0.446698
H	3.293627	1.041743	0.190755
H	4.530128	1.096339	1.402342
C	4.873520	-1.077954	-1.104993
O	4.684939	-2.167145	-1.555801
O	5.478312	-0.069948	-1.757741
H	5.744677	-0.380872	-2.634801
H	5.008109	1.277074	-0.170809

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	1.442704
N1	C7	1.352030
N1	H2	1.008615
C3	C5	1.521011
C3	H4	1.093035
C3	H18	1.088765
C5	O16	1.337865
C5	O6	1.203649
C7	C8	1.532475
C7	O9	1.219084
C8	C12	1.533408
C8	N10	1.457116
C8	H11	1.085086
N10	C21	1.319410
N10	H13	1.011811
C12	S19	1.805985
C12	H14	1.090404
C12	H15	1.089555
O16	H17	0.966304
S19	H20	1.337984
C21	C23	1.513950
C21	O22	1.253384
C23	C26	1.535302
C23	H25	1.093359
C23	H24	1.090353
C26	C29	1.530758
C26	H28	1.093426
C26	H27	1.089679
C29	C34	1.527177
C29	N31	1.494038
C29	H30	1.093182
N31	H32	1.121043
N31	H38	1.018241
N31	H33	1.016618
C34	O36	1.344593
C34	O35	1.193787
O36	H37	0.967914

Total SCF energy

	Value	Units
Total Energy	-1406.24924138	Eh
Nuclear Repulsion	1798.75147505	Eh
Electronic Energy	-3205.00071642	Eh
One Electron Energy	-5482.46109550	Eh
Two Electron Energy	2277.46037907	Eh
Potential Energy	-2806.89318019	Eh
Kinetic Energy	1400.64393881	Eh
Virial Ratio	2.00400195
Dispersion correction	-0.078070941	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.97038	-3.12330	3.84708
y	-2.37510	2.51915	0.14405
z	1.35389	-0.48768	0.86621
μ [Debye]			10.03000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24924138	Eh
Final Single Point Energy	-1406.33181263
Nuclear Repulsion	1798.75147505	Eh
Zero point vibrational energy	0.30926257	Eh
Dispersion correction	-0.078070941	Eh


Total enthalpy	-1405.99932334	Eh
Final Gibbs free energy	-1406.0655981	Eh

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