/GSH GSH-H_tt_097_OptFreq

Title:	/GSH GSH-H_tt_097_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302382
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_097_OptFreq
N	-1.327644	3.146885	1.172633
H	-1.492774	3.585503	0.279863
C	-1.769117	3.814669	2.372914
H	-1.116896	3.558877	3.206923
C	-3.196529	3.433264	2.735236
O	-3.928109	2.769395	2.049645
C	-1.054058	1.841125	1.180241
C	-0.831557	1.204276	-0.192257
O	-1.040996	1.197074	2.235663
N	-0.021416	0.007861	-0.112558
H	-0.310455	1.926081	-0.822973
C	-2.179910	0.841369	-0.837146
H	-0.481652	-0.885883	-0.120112
H	-1.969567	0.282708	-1.749934
H	-2.757867	0.196890	-0.173195
O	-3.537780	3.949819	3.918386
H	-4.454415	3.704016	4.103163
H	-1.720151	4.894231	2.229946
S	-3.187229	2.250997	-1.344853
H	-3.784627	2.453678	-0.162662
C	1.315912	0.079789	0.111444
O	1.889635	1.130438	0.311683
C	2.091613	-1.239624	0.061910
H	1.435034	-2.081940	-0.174867
H	2.783397	-1.130829	-0.774628
C	2.906848	-1.470506	1.343773
H	3.235688	-0.501775	1.721947
H	3.810832	-2.048652	1.133392
C	2.128067	-2.170175	2.464566
H	2.653449	-2.096574	3.414607
N	1.898301	-3.627937	2.146654
H	0.887093	-3.658199	1.884916
H	2.480434	-3.959726	1.380111
C	0.715106	-1.583807	2.550112
O	-0.218851	-2.238751	2.116645
O	0.715976	-0.380607	3.001479
H	-0.108363	0.171804	2.713206
H	2.045858	-4.231737	2.953203

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	1.442743
N1	C7	1.334135
N1	H2	1.008311
C3	C5	1.521267
C3	H18	1.090088
C3	H4	1.089217
C5	O16	1.335337
C5	O6	1.202483
C7	C8	1.529325
C7	O9	1.236482
C8	C12	1.538063
C8	N10	1.447097
C8	H11	1.091033
N10	C21	1.357865
N10	H13	1.005312
C12	S19	1.805411
C12	H15	1.090971
C12	H14	1.090655
O16	H17	0.966841
S19	H20	1.339977
C21	C23	1.531345
C21	O22	1.213720
C23	C26	1.536583
C23	H24	1.093918
C23	H25	1.090962
C26	C29	1.533693
C26	H28	1.093481
C26	H27	1.090684
C29	C34	1.532189
C29	N31	1.509613
C29	H30	1.088127
N31	H32	1.044971
N31	H38	1.018268
N31	H33	1.018111
C34	O36	1.285077
C34	O35	1.220295
O36	H37	1.033341

Total SCF energy

	Value	Units
Total Energy	-1406.23991337	Eh
Nuclear Repulsion	1872.19466444	Eh
Electronic Energy	-3278.43457780	Eh
One Electron Energy	-5629.58152324	Eh
Two Electron Energy	2351.14694543	Eh
Potential Energy	-2806.88061864	Eh
Kinetic Energy	1400.64070527	Eh
Virial Ratio	2.00399760
Dispersion correction	-0.081643773	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.50882	-8.44789	3.06093
y	-12.21761	7.52942	-4.68819
z	-1.05795	2.00727	0.94932
μ [Debye]			14.43455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23991337	Eh
Final Single Point Energy	-1406.32771758
Nuclear Repulsion	1872.19466444	Eh
Zero point vibrational energy	0.30971247	Eh
Dispersion correction	-0.081643773	Eh


Total enthalpy	-1405.99430839	Eh
Final Gibbs free energy	-1406.05923351	Eh

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