/GSH GSH-H_tc_058_OptFreq

Title:	/GSH GSH-H_tc_058_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302784
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_058_OptFreq
N	1.083198	1.827510	1.973282
H	1.674747	2.516097	2.412512
C	0.533580	0.812816	2.826723
H	0.360909	1.210624	3.830567
C	1.401561	-0.422940	2.989985
O	2.457640	-0.642094	2.441238
C	0.639469	2.257534	0.744841
C	-0.315289	1.381790	-0.079911
O	0.981617	3.328741	0.304055
N	-0.004592	-0.039328	-0.016662
H	-0.166772	1.737517	-1.101075
C	-1.767447	1.655930	0.327841
H	-0.793746	-0.671659	-0.000301
H	-1.925579	1.499681	1.396071
H	-1.989033	2.701555	0.122365
O	0.835101	-1.273846	3.843029
H	1.416948	-2.034586	3.973452
H	-0.436645	0.466262	2.477888
S	-2.973616	0.577682	-0.479114
H	-2.756360	0.998719	-1.731732
C	1.187358	-0.480601	-0.448667
O	2.069352	0.314879	-0.784082
C	1.393433	-1.983349	-0.479578
H	1.164521	-2.392502	0.507698
H	0.653058	-2.405235	-1.164989
C	2.787220	-2.412608	-0.937532
H	3.041355	-1.922692	-1.880765
H	2.775701	-3.485782	-1.127077
C	3.909555	-2.176557	0.080212
H	3.606184	-2.562699	1.053847
N	4.214161	-0.716912	0.261124
H	3.514632	-0.161739	-0.306879
H	4.044458	-0.440668	1.229941
C	5.150820	-2.967315	-0.327094
O	5.124729	-4.145069	-0.516223
O	6.247711	-2.195446	-0.438314
H	6.995565	-2.753426	-0.695143
H	5.173660	-0.505580	-0.006827

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	1.435286
N1	C7	1.375094
N1	H2	1.008467
C3	C5	1.518927
C3	H4	1.093512
C3	H18	1.087714
C5	O16	1.331391
C5	O6	1.210147
C7	C8	1.535808
C7	O9	1.207825
C8	C12	1.533029
C8	N10	1.456060
C8	H11	1.091501
N10	C21	1.342421
N10	H13	1.011372
C12	S19	1.807938
C12	H14	1.091116
C12	H15	1.088417
O16	H17	0.966582
S19	H20	1.339225
C21	C23	1.517127
C21	O22	1.234182
C23	C26	1.528603
C23	H25	1.093586
C23	H24	1.092941
C26	C29	1.533349
C26	H27	1.092836
C26	H28	1.089845
C29	C34	1.527068
C29	N31	1.502024
C29	H30	1.090461
N31	H32	1.058388
N31	H33	1.021624
N31	H38	1.018380
C34	O36	1.345853
C34	O35	1.193128
O36	H37	0.967775

Total SCF energy

	Value	Units
Total Energy	-1406.24877025	Eh
Nuclear Repulsion	1874.47458521	Eh
Electronic Energy	-3280.72335546	Eh
One Electron Energy	-5632.06471403	Eh
Two Electron Energy	2351.34135857	Eh
Potential Energy	-2807.74465543	Eh
Kinetic Energy	1401.49588518	Eh
Virial Ratio	2.00339129
Dispersion correction	-0.080947750	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.64738	2.16671	1.51933
y	-2.24208	0.70460	-1.53747
z	-0.20347	1.11961	0.91614
μ [Debye]			5.96728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24877025	Eh
Final Single Point Energy	-1406.32971256
Nuclear Repulsion	1874.47458521	Eh
Zero point vibrational energy	0.31012561	Eh
Dispersion correction	-0.080947750	Eh


Total enthalpy	-1405.99713621	Eh
Final Gibbs free energy	-1406.06800669	Eh

Report data

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