/GSH GSH-H_ct_078_OptFreq

Title:	/GSH GSH-H_ct_078_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303055
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_078_OptFreq
N	-1.958919	-0.580596	-1.857077
H	-1.113941	-0.098215	-2.121286
C	-2.988728	-0.677055	-2.865258
H	-3.240795	-1.718452	-3.078871
C	-2.479847	-0.013308	-4.124366
O	-1.388579	0.486171	-4.227841
C	-2.076005	-1.210839	-0.675729
C	-0.870845	-1.102515	0.277081
O	-3.046663	-1.863714	-0.343177
N	0.016536	-0.002275	-0.040614
H	-0.326668	-2.036252	0.141827
C	-1.393358	-1.038408	1.715629
H	-0.372972	0.929416	0.012253
H	-2.051406	-0.180367	1.852518
H	-1.983853	-1.927249	1.926730
O	-3.387927	-0.050620	-5.100581
H	-3.014585	0.386667	-5.877824
H	-3.912336	-0.187688	-2.547210
S	-0.102134	-0.950971	2.982601
H	0.242495	0.333233	2.834536
C	1.377837	-0.003375	0.021419
O	2.009619	1.035865	0.062019
C	2.103733	-1.341517	-0.038746
H	1.604651	-2.095337	0.571056
H	2.029280	-1.703613	-1.067912
C	3.583429	-1.220380	0.321957
H	4.054048	-0.453116	-0.291963
H	4.078228	-2.167322	0.093540
C	3.889737	-0.862874	1.780420
H	4.938446	-1.084819	1.986908
N	3.069787	-1.686804	2.733735
H	2.047006	-1.498185	2.623630
H	3.237816	-2.683411	2.604926
C	3.644797	0.588606	2.184708
O	2.834514	0.885104	3.024838
O	4.484618	1.401422	1.573138
H	4.263249	2.317541	1.793057
H	3.288394	-1.432597	3.697909

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	1.444382
N1	C7	1.344060
N1	H2	1.008209
C3	C5	1.511580
C3	H18	1.092560
C3	H4	1.092555
C5	O16	1.333791
C5	O6	1.204596
C7	C8	1.540127
C7	O9	1.216147
C8	C12	1.531845
C8	N10	1.448759
C8	H11	1.089168
N10	C21	1.362714
N10	H13	1.011217
C12	S19	1.811111
C12	H14	1.089954
C12	H15	1.087790
O16	H17	0.966804
S19	H20	1.337861
C21	C23	1.523538
C21	O22	1.216888
C23	C26	1.527835
C23	H25	1.093544
C23	H24	1.090498
C26	C29	1.532563
C26	H28	1.092566
C26	H27	1.089529
C29	C34	1.526512
C29	N31	1.503326
C29	H30	1.091644
N31	H32	1.045840
N31	H38	1.020804
N31	H33	1.018848
C34	O36	1.319086
C34	O35	1.204279
O36	H37	0.967803

Total SCF energy

	Value	Units
Total Energy	-1406.23284148	Eh
Nuclear Repulsion	1825.94757317	Eh
Electronic Energy	-3232.18041464	Eh
One Electron Energy	-5536.26114557	Eh
Two Electron Energy	2304.08073093	Eh
Potential Energy	-2806.87512764	Eh
Kinetic Energy	1400.64228616	Eh
Virial Ratio	2.00399142
Dispersion correction	-0.080535739	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.00416	-3.48839	3.51577
y	-7.15573	5.57401	-1.58172
z	3.82673	-1.86914	1.95759
μ [Debye]			10.99004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23284148	Eh
Final Single Point Energy	-1406.31778411
Nuclear Repulsion	1825.94757317	Eh
Zero point vibrational energy	0.31044079	Eh
Dispersion correction	-0.080535739	Eh


Total enthalpy	-1405.98345871	Eh
Final Gibbs free energy	-1406.04975112	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License