/GSH GSH-H_tt_158_OptFreq

Title:	/GSH GSH-H_tt_158_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302323
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_tt_158_OptFreq
N	0.028864	1.293157	2.451077
H	0.146123	0.303465	2.333667
C	0.678532	1.922870	3.562640
H	0.747740	2.993592	3.364503
C	2.061112	1.362811	3.794549
O	2.475479	0.318475	3.317530
C	-0.365294	2.031327	1.369704
C	-0.728483	1.230066	0.110327
O	-0.464538	3.235861	1.387865
N	0.013086	-0.012981	0.005288
H	-0.454622	1.889257	-0.714174
C	-2.232331	0.970603	0.039704
H	-0.493120	-0.875371	0.131955
H	-2.752237	1.917851	0.169005
H	-2.481720	0.561803	-0.937969
O	2.769586	2.112983	4.620349
H	3.635175	1.712261	4.773772
H	0.125258	1.806928	4.501446
S	-2.754637	-0.213764	1.323885
H	-3.740564	-0.784206	0.625580
C	1.368643	0.010200	-0.017363
O	1.999299	1.047460	-0.062596
C	2.054729	-1.353648	0.075816
H	1.596497	-1.891478	0.913570
H	1.819122	-1.936329	-0.817198
C	3.566815	-1.182262	0.243594
H	3.768127	-0.170668	0.604323
H	4.077860	-1.269462	-0.713719
C	4.211078	-2.190246	1.185280
H	4.002766	-3.218311	0.878989
N	3.668275	-2.037040	2.586893
H	3.415018	-1.052938	2.811899
H	2.820153	-2.585136	2.712700
C	5.731749	-2.040676	1.186711
O	6.374606	-1.991983	0.186486
O	6.239260	-2.002642	2.436884
H	7.203637	-1.940431	2.377767
H	4.362194	-2.351853	3.266577

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	1.433241
N1	C7	1.367342
N1	H2	1.003506
C3	C5	1.509628
C3	H18	1.095861
C3	H4	1.091097
C5	O16	1.321605
C5	O6	1.220608
C7	C8	1.536215
C7	O9	1.208752
C8	C12	1.527700
C8	N10	1.451249
C8	H11	1.090566
N10	C21	1.355944
N10	H13	1.007971
C12	S19	1.823362
C12	H15	1.088649
C12	H14	1.088255
O16	H17	0.966106
S19	H20	1.336071
C21	C23	1.529535
C21	O22	1.214776
C23	C26	1.530989
C23	H24	1.095933
C23	H25	1.092017
C26	C29	1.522458
C26	H27	1.092691
C26	H28	1.088678
C29	C34	1.528010
C29	N31	1.510836
C29	H30	1.092761
N31	H32	1.040780
N31	H38	1.021078
N31	H33	1.017619
C34	O36	1.349795
C34	O35	1.189994
O36	H37	0.968188

Total SCF energy

	Value	Units
Total Energy	-1406.22869094	Eh
Nuclear Repulsion	1841.60920278	Eh
Electronic Energy	-3247.83789372	Eh
One Electron Energy	-5567.56604411	Eh
Two Electron Energy	2319.72815039	Eh
Potential Energy	-2806.87741695	Eh
Kinetic Energy	1400.64872600	Eh
Virial Ratio	2.00398384
Dispersion correction	-0.078776823	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.94897	3.14745	2.19848
y	-7.97753	3.79808	-4.17945
z	-0.95202	2.94047	1.98845
μ [Debye]			13.02410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22869094	Eh
Final Single Point Energy	-1406.31246838
Nuclear Repulsion	1841.60920278	Eh
Zero point vibrational energy	0.30928142	Eh
Dispersion correction	-0.078776823	Eh


Total enthalpy	-1405.97812286	Eh
Final Gibbs free energy	-1406.04504701	Eh

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