/GSH GSH-H_tc_260_OptFreq

Title:	/GSH GSH-H_tc_260_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302590
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_260_OptFreq
N	-1.747293	2.473858	-2.118013
H	-1.709056	2.693286	-3.105702
C	-2.944814	2.911888	-1.442002
H	-3.431391	2.108588	-0.883567
C	-3.931823	3.414024	-2.480946
O	-3.699227	3.482548	-3.655516
C	-0.796082	1.616398	-1.678970
C	-0.834623	1.223132	-0.183090
O	0.076880	1.180440	-2.399217
N	-0.002618	0.048461	0.008831
H	-1.846352	0.917177	0.091769
C	-0.435936	2.417888	0.699508
H	-0.451749	-0.843226	-0.105363
H	0.458097	2.892908	0.305408
H	-1.236243	3.153483	0.688471
O	-5.081445	3.781390	-1.905859
H	-5.671877	4.111709	-2.596846
H	-2.767393	3.738965	-0.747953
S	-0.040941	2.008514	2.413137
H	-1.278390	1.710235	2.825898
C	1.329130	0.051851	0.051863
O	2.008022	1.088756	0.071576
C	2.019739	-1.294742	0.164620
H	1.363776	-2.111226	-0.137073
H	2.841996	-1.276390	-0.553655
C	2.542246	-1.587290	1.586629
H	3.260568	-2.409106	1.528671
H	1.727349	-1.929762	2.223924
C	3.177279	-0.391357	2.304497
H	2.395088	0.311148	2.604399
N	4.089097	0.370373	1.402645
H	4.606549	1.071374	1.932390
H	4.781477	-0.236670	0.967540
C	3.975093	-0.786134	3.536569
O	5.119147	-0.456180	3.698367
O	3.248055	-1.511091	4.380071
H	3.786998	-1.724368	5.155771
H	3.435082	0.811281	0.674811

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	1.443232
N1	C7	1.353809
N1	H2	1.012492
C3	C5	1.518464
C3	H18	1.094184
C3	H4	1.092656
C5	O16	1.336904
C5	O6	1.199338
C7	C8	1.547191
C7	O9	1.212797
C8	C12	1.537977
C8	N10	1.452211
C8	H11	1.092132
N10	C21	1.332447
N10	H13	1.004920
C12	S19	1.805584
C12	H15	1.087066
C12	H14	1.086395
O16	H17	0.967049
S19	H20	1.338141
C21	C23	1.517553
C21	O22	1.239538
C23	C26	1.542954
C23	H25	1.091953
C23	H24	1.089932
C26	C29	1.532598
C26	H27	1.093036
C26	H28	1.089720
C29	C34	1.519986
C29	N31	1.491637
C29	H30	1.093287
N31	H38	1.073256
N31	H32	1.019700
N31	H33	1.018434
C34	O36	1.328775
C34	O35	1.201627
O36	H37	0.968327

Total SCF energy

	Value	Units
Total Energy	-1406.23678365	Eh
Nuclear Repulsion	1786.26296071	Eh
Electronic Energy	-3192.49974436	Eh
One Electron Energy	-5457.09190344	Eh
Two Electron Energy	2264.59215907	Eh
Potential Energy	-2806.88355087	Eh
Kinetic Energy	1400.64676722	Eh
Virial Ratio	2.00399103
Dispersion correction	-0.078827614	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.18833	-1.89454	1.29380
y	-5.90203	3.93360	-1.96843
z	3.95373	-1.72305	2.23068
μ [Debye]			8.24598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23678365	Eh
Final Single Point Energy	-1406.32062201
Nuclear Repulsion	1786.26296071	Eh
Zero point vibrational energy	0.31012953	Eh
Dispersion correction	-0.078827614	Eh


Total enthalpy	-1405.98652258	Eh
Final Gibbs free energy	-1406.05317617	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License