/GSH GSH-H_cc_118_OptFreq

Title:	/GSH GSH-H_cc_118_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303387
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_cc_118_OptFreq
N	-3.396624	-1.135450	-0.141636
H	-4.306692	-0.693900	-0.090006
C	-3.384872	-2.467986	-0.699396
H	-2.837232	-2.522236	-1.645064
C	-4.818855	-2.879473	-0.980517
O	-5.770013	-2.173548	-0.792905
C	-2.339444	-0.365485	0.174924
C	-0.952022	-1.032642	0.171148
O	-2.440773	0.800058	0.515873
N	-0.014222	0.063908	0.032307
H	-0.867262	-1.710454	-0.681592
C	-0.805258	-1.851546	1.477229
H	-0.448699	0.973885	0.166143
H	-0.037316	-2.616492	1.364678
H	-1.739881	-2.374355	1.676046
O	-4.869360	-4.123383	-1.464733
H	-5.795407	-4.344417	-1.635152
H	-2.954133	-3.209392	-0.021678
S	-0.317128	-0.893327	2.925103
H	-1.285857	0.028741	2.848934
C	1.309636	0.039412	-0.000659
O	1.940985	1.117238	-0.010480
C	2.022209	-1.295687	-0.014070
H	2.044343	-1.647724	1.022243
H	1.423035	-2.017298	-0.571570
C	3.440339	-1.291596	-0.594552
H	3.446335	-0.845702	-1.593799
H	3.755556	-2.328271	-0.711417
C	4.510259	-0.616717	0.271326
H	4.331706	-0.853381	1.323064
N	4.439746	0.866611	0.140499
H	4.887646	1.176621	-0.719421
H	3.350427	1.101295	0.097556
C	5.899634	-1.160297	-0.059603
O	6.139792	-2.328315	-0.110825
O	6.792626	-0.177311	-0.264942
H	7.654052	-0.578034	-0.451393
H	4.905820	1.342886	0.908304

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	1.444606
N1	C7	1.345617
N1	H2	1.012845
C3	C5	1.518110
C3	H4	1.094139
C3	H18	1.092941
C5	O16	1.335787
C5	O6	1.199262
C7	C8	1.539497
C7	O9	1.218608
C8	C12	1.548545
C8	N10	1.449540
C8	H11	1.092602
N10	C21	1.324495
N10	H13	1.017222
C12	S19	1.803550
C12	H14	1.089745
C12	H15	1.089210
O16	H17	0.967193
S19	H20	1.339570
C21	C23	1.513416
C21	O22	1.249162
C23	C26	1.532341
C23	H24	1.094698
C23	H25	1.091118
C26	C29	1.532950
C26	H27	1.094236
C26	H28	1.089823
C29	C34	1.528187
C29	N31	1.490755
C29	H30	1.092723
N31	H33	1.115140
N31	H32	1.017931
N31	H38	1.016655
C34	O36	1.343823
C34	O35	1.193552
O36	H37	0.968193

Total SCF energy

	Value	Units
Total Energy	-1406.23878945	Eh
Nuclear Repulsion	1735.16579180	Eh
Electronic Energy	-3141.40458125	Eh
One Electron Energy	-5354.56112966	Eh
Two Electron Energy	2213.15654842	Eh
Potential Energy	-2806.86284585	Eh
Kinetic Energy	1400.62405640	Eh
Virial Ratio	2.00400874
Dispersion correction	-0.077828723	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.70900	-4.75647	3.95253
y	-2.38529	2.17163	-0.21365
z	-2.12332	1.09824	-1.02508
μ [Debye]			10.39311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23878945	Eh
Final Single Point Energy	-1406.32078844
Nuclear Repulsion	1735.1657918	Eh
Zero point vibrational energy	0.30872375	Eh
Dispersion correction	-0.077828723	Eh


Total enthalpy	-1405.98902289	Eh
Final Gibbs free energy	-1406.05589531	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License