/GSH GSH-H_tc_255_OptFreq

Title:	/GSH GSH-H_tc_255_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302595
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_255_OptFreq
N	-2.869322	1.000949	-1.529777
H	-3.175350	1.052591	-2.489546
C	-3.888089	0.830211	-0.521197
H	-4.790835	0.455006	-1.001614
C	-4.227162	2.111663	0.226743
O	-3.545451	3.099791	0.232888
C	-1.546489	1.212849	-1.380546
C	-0.946024	1.254763	0.034539
O	-0.827505	1.363487	-2.361144
N	0.010553	0.155303	0.167265
H	-1.713052	1.070315	0.785305
C	-0.370373	2.649390	0.295654
H	-0.393127	-0.743842	0.367184
H	0.360183	2.900909	-0.464912
H	-1.188412	3.362422	0.238283
O	-5.368943	1.970250	0.905560
H	-5.542604	2.789511	1.389438
H	-3.607658	0.076513	0.218612
S	0.451954	2.784344	1.896108
H	-0.643174	3.054848	2.615657
C	1.328664	0.153989	-0.065954
O	1.975245	1.167521	-0.357065
C	2.003279	-1.201761	0.049233
H	2.363604	-1.294266	1.077019
H	1.267690	-1.987523	-0.111486
C	3.191506	-1.412855	-0.912109
H	3.287235	-2.483935	-1.084145
H	4.123594	-1.102139	-0.433433
C	3.120450	-0.722059	-2.285253
H	3.697083	-1.285528	-3.020412
N	3.721310	0.651424	-2.186649
H	3.199676	1.097520	-1.376551
H	4.720950	0.615607	-2.004916
C	1.682458	-0.588076	-2.795777
O	0.872033	-1.452264	-2.614011
O	1.470762	0.577458	-3.395082
H	0.518247	0.819081	-3.309070
H	3.535643	1.192141	-3.030381

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	1.443701
N1	C7	1.347983
N1	H2	1.008700
C3	C5	1.522007
C3	H18	1.092712
C3	H4	1.089279
C5	O16	1.335835
C5	O6	1.200485
C7	C8	1.537784
C7	O9	1.225236
C8	C12	1.531189
C8	N10	1.463376
C8	H11	1.089037
N10	C21	1.338585
N10	H13	1.005677
C12	S19	1.804408
C12	H15	1.086689
C12	H14	1.084175
O16	H17	0.967205
S19	H20	1.337994
C21	C23	1.518694
C21	O22	1.236956
C23	C26	1.542927
C23	H24	1.093039
C23	H25	1.088276
C26	C29	1.538757
C26	H28	1.092915
C26	H27	1.089024
C29	C34	1.531799
C29	N31	1.502402
C29	H30	1.091083
N31	H32	1.061773
N31	H38	1.019181
N31	H33	1.016656
C34	O36	1.327573
C34	O35	1.198603
O36	H37	0.986440

Total SCF energy

	Value	Units
Total Energy	-1406.23634459	Eh
Nuclear Repulsion	1915.17616581	Eh
Electronic Energy	-3321.41251041	Eh
One Electron Energy	-5715.07544999	Eh
Two Electron Energy	2393.66293958	Eh
Potential Energy	-2806.89319772	Eh
Kinetic Energy	1400.65685313	Eh
Virial Ratio	2.00398348
Dispersion correction	-0.082719200	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.30737	-6.38250	1.92486
y	-6.56508	4.92863	-1.63645
z	0.47351	-1.06420	-0.59069
μ [Debye]			6.59496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23634459	Eh
Final Single Point Energy	-1406.32542552
Nuclear Repulsion	1915.17616581	Eh
Zero point vibrational energy	0.31074296	Eh
Dispersion correction	-0.082719200	Eh


Total enthalpy	-1405.99106136	Eh
Final Gibbs free energy	-1406.05568874	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License