/GSH GSH-H_tc_243_OptFreq

Title:	/GSH GSH-H_tc_243_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302606
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_243_OptFreq
N	-0.177171	3.079749	1.009047
H	-0.005621	4.070870	0.919003
C	0.382533	2.452478	2.181185
H	-0.198927	2.708433	3.074484
C	1.808946	2.904800	2.451787
O	2.698870	2.189699	2.854055
C	-0.426711	2.496240	-0.205124
C	-0.909528	1.033236	-0.280829
O	-0.484465	3.160264	-1.213940
N	0.055641	-0.039894	-0.032151
H	-1.213964	0.948269	-1.325457
C	-2.147254	0.825830	0.598196
H	-0.376431	-0.953484	-0.076305
H	-1.899498	0.921807	1.655474
H	-2.888548	1.588129	0.363670
O	1.960590	4.209152	2.241383
H	2.864641	4.468390	2.465058
H	0.381599	1.371829	2.082225
S	-2.872989	-0.823473	0.420162
H	-3.361877	-0.652692	-0.814585
C	1.387293	0.024146	-0.063500
O	2.017252	1.090103	-0.029283
C	2.139058	-1.297304	-0.123934
H	1.500069	-2.094282	-0.504507
H	2.923784	-1.146261	-0.868180
C	2.755380	-1.768440	1.207632
H	3.527808	-2.506990	0.978974
H	2.005386	-2.283621	1.808186
C	3.333086	-0.669645	2.104907
H	2.537615	-0.096106	2.577389
N	4.142934	0.329419	1.350784
H	4.987841	-0.086633	0.962753
H	3.509634	0.750148	0.618226
C	4.231541	-1.247759	3.186180
O	5.408298	-1.014636	3.244640
O	3.550743	-2.033284	4.015155
H	4.157897	-2.389228	4.680145
H	4.417719	1.078386	1.987608

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	1.442444
N1	C7	1.370023
N1	H2	1.009880
C3	C5	1.520682
C3	H4	1.096171
C3	H18	1.085171
C5	O16	1.329887
C5	O6	1.210435
C7	C8	1.542473
C7	O9	1.209121
C8	C12	1.532210
C8	N10	1.464582
C8	H11	1.091397
N10	C21	1.333559
N10	H13	1.011574
C12	S19	1.810687
C12	H14	1.090152
C12	H15	1.088861
O16	H17	0.966718
S19	H20	1.338947
C21	C23	1.521523
C21	O22	1.238662
C23	C26	1.541068
C23	H25	1.092022
C23	H24	1.090099
C26	C29	1.531730
C26	H27	1.092879
C26	H28	1.090214
C29	C34	1.520062
C29	N31	1.490867
C29	H30	1.088559
N31	H33	1.055804
N31	H38	1.020786
N31	H32	1.018595
C34	O36	1.329562
C34	O35	1.201050
O36	H37	0.968268

Total SCF energy

	Value	Units
Total Energy	-1406.23436810	Eh
Nuclear Repulsion	1867.33964082	Eh
Electronic Energy	-3273.57400892	Eh
One Electron Energy	-5618.01004526	Eh
Two Electron Energy	2344.43603633	Eh
Potential Energy	-2806.88214816	Eh
Kinetic Energy	1400.64778006	Eh
Virial Ratio	2.00398857
Dispersion correction	-0.081257810	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.85230	0.93786	1.79017
y	-5.79243	4.24488	-1.54755
z	-1.28723	2.22351	0.93628
μ [Debye]			6.46848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2343681	Eh
Final Single Point Energy	-1406.32020094
Nuclear Repulsion	1867.33964082	Eh
Zero point vibrational energy	0.31130858	Eh
Dispersion correction	-0.081257810	Eh


Total enthalpy	-1405.98486207	Eh
Final Gibbs free energy	-1406.05096729	Eh

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