/GSH GSH-H_ct_098_OptFreq

Title:	/GSH GSH-H_ct_098_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303035
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_ct_098_OptFreq
N	-0.811209	-2.595011	-2.442194
H	-1.422881	-3.173841	-1.888465
C	-0.659875	-2.884169	-3.844068
H	-1.184959	-3.808822	-4.085333
C	0.780677	-3.042238	-4.286818
O	1.759254	-2.983545	-3.573233
C	-0.455101	-1.384771	-1.954426
C	-0.817671	-1.126686	-0.478705
O	0.145235	-0.561916	-2.623630
N	0.002813	-0.051721	0.044141
H	-0.643047	-2.039117	0.095538
C	-2.290583	-0.730154	-0.299722
H	-0.386739	0.879689	0.004038
H	-2.435302	-0.450480	0.744117
H	-2.530270	0.140471	-0.910845
O	0.832536	-3.260823	-5.594651
H	1.748277	-3.390529	-5.873694
H	-1.088183	-2.092821	-4.465518
S	-3.476475	-2.054182	-0.634151
H	-3.725110	-1.745365	-1.911289
C	1.353141	-0.056668	0.036712
O	1.985120	0.992032	0.128228
C	2.067077	-1.395671	-0.029557
H	2.072563	-1.809611	0.982758
H	1.536139	-2.106355	-0.662664
C	3.493997	-1.213348	-0.532179
H	3.996749	-2.183293	-0.532431
H	4.049930	-0.578642	0.156752
C	3.526900	-0.603026	-1.945190
H	2.516753	-0.352536	-2.280297
N	4.069318	-1.558829	-2.962595
H	4.771476	-2.172150	-2.553309
H	3.316083	-2.134897	-3.371062
C	4.388661	0.664783	-2.094575
O	5.200406	0.720004	-2.988835
O	4.168594	1.627400	-1.241269
H	3.406543	1.429082	-0.639612
H	4.560513	-0.968682	-3.654950

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	1.439363
N1	C7	1.352557
N1	H2	1.007870
C3	C5	1.515323
C3	H18	1.093563
C3	H4	1.090369
C5	O16	1.326988
C5	O6	1.212543
C7	C8	1.541369
C7	O9	1.218740
C8	C12	1.535820
C8	N10	1.449866
C8	H11	1.092144
N10	C21	1.350357
N10	H13	1.010388
C12	S19	1.808655
C12	H15	1.090371
C12	H14	1.090303
O16	H17	0.966059
S19	H20	1.337262
C21	C23	1.518889
C21	O22	1.227821
C23	C26	1.523802
C23	H24	1.093690
C23	H25	1.089858
C26	C29	1.539537
C26	H27	1.092498
C26	H28	1.089284
C29	C34	1.540223
C29	N31	1.497628
C29	H30	1.093361
N31	H38	1.033877
N31	H33	1.032503
N31	H32	1.018186
C34	O36	1.305064
C34	O35	1.209000
O36	H37	0.990981

Total SCF energy

	Value	Units
Total Energy	-1406.24574994	Eh
Nuclear Repulsion	1891.10053911	Eh
Electronic Energy	-3297.34628904	Eh
One Electron Energy	-5665.33347691	Eh
Two Electron Energy	2367.98718786	Eh
Potential Energy	-2806.90963443	Eh
Kinetic Energy	1400.66388449	Eh
Virial Ratio	2.00398516
Dispersion correction	-0.081756712	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.39980	-0.28765	0.11215
y	-5.76322	2.83062	-2.93260
z	1.95999	-2.78056	-0.82058
μ [Debye]			7.74562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24574994	Eh
Final Single Point Energy	-1406.33426054
Nuclear Repulsion	1891.10053911	Eh
Zero point vibrational energy	0.31132227	Eh
Dispersion correction	-0.081756712	Eh


Total enthalpy	-1405.99845573	Eh
Final Gibbs free energy	-1406.06314137	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License