/GSH GSH-H_tc_329_OptFreq

Title:	/GSH GSH-H_tc_329_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302524
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_329_OptFreq
N	-1.604246	1.327190	2.162193
H	-2.391569	1.267179	2.790221
C	-0.278071	1.345239	2.746456
H	0.462684	1.706594	2.038706
C	0.154549	-0.034129	3.227652
O	1.114600	-0.640162	2.824763
C	-1.938309	1.222805	0.846912
C	-0.783858	1.232753	-0.168356
O	-3.087793	1.123704	0.475725
N	0.006097	0.018414	-0.015640
H	-0.115464	2.067513	0.041339
C	-1.332392	1.361939	-1.584773
H	-0.473723	-0.866837	-0.023681
H	-1.945805	0.497635	-1.831601
H	-1.953756	2.252080	-1.648778
O	-0.681215	-0.502977	4.161412
H	-0.374728	-1.376302	4.440856
H	-0.278551	2.020562	3.604321
S	0.051576	1.499318	-2.760122
H	-0.662580	1.334644	-3.877447
C	1.341492	0.028344	-0.025125
O	1.975958	1.095703	-0.033343
C	2.049767	-1.301667	-0.105329
H	2.827098	-1.302507	0.660106
H	1.362879	-2.114077	0.132269
C	2.645601	-1.552952	-1.500497
H	1.877948	-1.433644	-2.271925
H	2.983817	-2.587450	-1.553105
C	3.862890	-0.701227	-1.863485
H	4.576991	-0.703477	-1.035484
N	3.492864	0.729748	-2.092379
H	2.794535	0.817313	-2.832779
H	3.024789	1.079920	-1.202791
C	4.594848	-1.280224	-3.073869
O	4.786139	-2.447904	-3.222762
O	5.012456	-0.314690	-3.912647
H	5.501784	-0.727346	-4.638979
H	4.301249	1.291008	-2.351528

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	1.449286
N1	C7	1.361050
N1	H2	1.008909
C3	C5	1.523603
C3	H18	1.091785
C3	H4	1.086373
C5	O16	1.337994
C5	O6	1.204696
C7	C8	1.537409
C7	O9	1.211988
C8	C12	1.524407
C8	N10	1.456698
C8	H11	1.089746
N10	C21	1.335466
N10	H13	1.006956
C12	S19	1.820902
C12	H14	1.088219
C12	H15	1.087447
O16	H17	0.966809
S19	H20	1.336245
C21	C23	1.508978
C21	O22	1.241721
C23	C26	1.537744
C23	H24	1.090933
C23	H25	1.090082
C26	C29	1.529375
C26	H27	1.094818
C26	H28	1.089653
C29	C34	1.528407
C29	N31	1.495661
C29	H30	1.093403
N31	H33	1.064463
N31	H32	1.021530
N31	H38	1.017672
C34	O36	1.345437
C34	O35	1.192576
O36	H37	0.968135

Total SCF energy

	Value	Units
Total Energy	-1406.23887586	Eh
Nuclear Repulsion	1851.63118912	Eh
Electronic Energy	-3257.87006498	Eh
One Electron Energy	-5587.12901606	Eh
Two Electron Energy	2329.25895107	Eh
Potential Energy	-2806.89916626	Eh
Kinetic Energy	1400.66029040	Eh
Virial Ratio	2.00398283
Dispersion correction	-0.081179595	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.74163	-0.47699	2.26464
y	-0.18369	0.14318	-0.04052
z	-2.79432	1.61745	-1.17687
μ [Debye]			6.48795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23887586	Eh
Final Single Point Energy	-1406.32463031
Nuclear Repulsion	1851.63118912	Eh
Zero point vibrational energy	0.31043123	Eh
Dispersion correction	-0.081179595	Eh


Total enthalpy	-1405.99038523	Eh
Final Gibbs free energy	-1406.05680774	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License