/GSH GSH-H_tc_026_OptFreq

Title:	/GSH GSH-H_tc_026_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302815
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_026_OptFreq
N	-0.392516	1.872022	-3.018483
H	-0.313905	1.571913	-3.980689
C	0.187258	3.167310	-2.754240
H	-0.361331	3.946547	-3.286526
C	1.639871	3.224237	-3.192653
O	2.251699	2.324804	-3.726520
C	-0.486690	0.808640	-2.189954
C	-0.854624	0.894974	-0.692789
O	-0.374103	-0.331283	-2.642927
N	0.147785	0.117696	0.026056
H	-1.783449	0.320395	-0.657660
C	-1.127750	2.227291	0.000799
H	-0.143733	-0.728500	0.483265
H	-1.453772	1.987630	1.011615
H	-0.221989	2.825858	0.083670
O	2.161922	4.417656	-2.948240
H	3.078626	4.431052	-3.256505
H	0.148428	3.422396	-1.703744
S	-2.473155	3.111268	-0.839825
H	-2.880543	3.807414	0.225713
C	1.451954	0.279459	-0.281896
O	1.830183	1.223836	-0.969392
C	2.408568	-0.811377	0.131029
H	3.325782	-0.340324	0.486256
H	2.002481	-1.419840	0.940427
C	2.721186	-1.721587	-1.070005
H	1.821010	-2.250269	-1.397373
H	3.428001	-2.479962	-0.735540
C	3.344447	-0.997434	-2.274995
H	3.958843	-0.165762	-1.928954
N	2.339316	-0.450578	-3.237187
H	1.353840	-0.646996	-2.984791
H	2.391959	0.577977	-3.330137
C	4.237228	-1.923989	-3.099586
O	4.040808	-2.149890	-4.265067
O	5.237912	-2.416533	-2.380416
H	5.781891	-2.983901	-2.945502
H	2.534552	-0.879107	-4.151019

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	1.443514
N1	C7	1.351336
N1	H2	1.010982
C3	C5	1.518398
C3	H4	1.091553
C3	H18	1.081720
C5	O16	1.325339
C5	O6	1.211746
C7	C8	1.544128
C7	O9	1.231781
C8	C12	1.526673
C8	N10	1.457986
C8	H11	1.092745
N10	C21	1.349762
N10	H13	1.005023
C12	S19	1.816089
C12	H15	1.088831
C12	H14	1.088796
O16	H17	0.967240
S19	H20	1.336396
C21	C23	1.508490
C21	O22	1.227826
C23	C26	1.539057
C23	H25	1.090990
C23	H24	1.090577
C26	C29	1.537808
C26	H27	1.094071
C26	H28	1.089306
C29	C34	1.528238
C29	N31	1.495043
C29	H30	1.090369
N31	H32	1.036073
N31	H33	1.034087
N31	H38	1.028029
C34	O36	1.327092
C34	O35	1.203311
O36	H37	0.968061

Total SCF energy

	Value	Units
Total Energy	-1406.24435436	Eh
Nuclear Repulsion	1909.07174323	Eh
Electronic Energy	-3315.31609759	Eh
One Electron Energy	-5702.00659992	Eh
Two Electron Energy	2386.69050232	Eh
Potential Energy	-2807.77275598	Eh
Kinetic Energy	1401.52840162	Eh
Virial Ratio	2.00336486
Dispersion correction	-0.084200568	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.79445	0.50769	1.30214
y	-3.10593	2.32238	-0.78355
z	7.17275	-6.31641	0.85635
μ [Debye]			4.43385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24435436	Eh
Final Single Point Energy	-1406.3353103
Nuclear Repulsion	1909.07174323	Eh
Zero point vibrational energy	0.31180199	Eh
Dispersion correction	-0.084200568	Eh


Total enthalpy	-1405.9944483	Eh
Final Gibbs free energy	-1406.06269368	Eh

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