/GSH GSH-H_tc_101_OptFreq

Title:	/GSH GSH-H_tc_101_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302742
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_101_OptFreq
N	-1.419867	1.605457	-3.042209
H	-1.271860	1.489320	-4.036266
C	-2.641150	2.288115	-2.686202
H	-3.180946	1.785180	-1.881970
C	-3.542953	2.336713	-3.905778
O	-3.224219	1.952755	-4.997932
C	-0.575512	0.914249	-2.247318
C	-0.797995	0.990150	-0.718563
O	0.336820	0.248075	-2.714540
N	0.000171	-0.050845	-0.095915
H	-1.839723	0.745768	-0.498103
C	-0.525809	2.400893	-0.177473
H	-0.401675	-0.969807	-0.161353
H	0.462066	2.741513	-0.469861
H	-1.258927	3.087933	-0.596095
O	-4.724513	2.883888	-3.605570
H	-5.253573	2.921195	-4.414009
H	-2.473844	3.323158	-2.373507
S	-0.715284	2.532225	1.610161
H	0.458959	1.973566	1.921124
C	1.359711	-0.009683	-0.098084
O	2.018779	1.010878	-0.112720
C	2.071115	-1.361194	-0.120779
H	2.768464	-1.392268	0.718753
H	1.382553	-2.200557	-0.029590
C	2.827790	-1.388069	-1.450633
H	3.373518	-0.441957	-1.519015
H	2.115252	-1.413386	-2.280490
C	3.844291	-2.519556	-1.596579
H	4.568926	-2.510983	-0.782332
N	4.579238	-2.324867	-2.902667
H	4.148057	-2.986246	-3.571857
H	4.480739	-1.367689	-3.242050
C	3.211708	-3.902161	-1.732719
O	3.143140	-4.458158	-2.800391
O	2.763233	-4.370728	-0.582947
H	2.360700	-5.240949	-0.725171
H	5.571358	-2.548760	-2.834643

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	1.443709
N1	C7	1.350021
N1	H2	1.011703
C3	C5	1.517556
C3	H18	1.094113
C3	H4	1.091381
C5	O16	1.336267
C5	O6	1.200756
C7	C8	1.546723
C7	O9	1.222470
C8	C12	1.535272
C8	N10	1.452043
C8	H11	1.092485
N10	C21	1.360165
N10	H13	1.005114
C12	S19	1.802438
C12	H15	1.088453
C12	H14	1.085085
O16	H17	0.966887
S19	H20	1.337028
C21	C23	1.527479
C21	O22	1.214961
C23	C26	1.530291
C23	H24	1.091822
C23	H25	1.089478
C26	C29	1.528017
C26	H27	1.094360
C26	H28	1.094081
C29	C34	1.526529
C29	N31	1.511263
C29	H30	1.090031
N31	H32	1.034966
N31	H33	1.020330
N31	H38	1.019342
C34	O36	1.320099
C34	O35	1.205719
O36	H37	0.969301

Total SCF energy

	Value	Units
Total Energy	-1406.21510433	Eh
Nuclear Repulsion	1752.37561355	Eh
Electronic Energy	-3158.59071788	Eh
One Electron Energy	-5390.85056249	Eh
Two Electron Energy	2232.25984461	Eh
Potential Energy	-2806.84133045	Eh
Kinetic Energy	1400.62622612	Eh
Virial Ratio	2.00399027
Dispersion correction	-0.076447575	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.26935	-5.13318	4.13617
y	-4.07195	0.07387	-3.99808
z	0.65635	-1.85294	-1.19659
μ [Debye]			14.93496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21510433	Eh
Final Single Point Energy	-1406.29644547
Nuclear Repulsion	1752.37561355	Eh
Zero point vibrational energy	0.31017136	Eh
Dispersion correction	-0.076447575	Eh


Total enthalpy	-1405.96102984	Eh
Final Gibbs free energy	-1406.02853384	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License