/GSH GSH-H_tc_039_OptFreq

Title:	/GSH GSH-H_tc_039_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302802
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_039_OptFreq
N	-1.738529	2.703608	-1.814547
H	-1.660593	3.063300	-2.755063
C	-2.898541	3.129305	-1.055646
H	-3.117529	2.443546	-0.242181
C	-4.162812	3.219887	-1.896971
O	-5.262180	3.165647	-1.429817
C	-0.796859	1.804765	-1.484660
C	-0.833604	1.208423	-0.065107
O	0.069503	1.490467	-2.297843
N	-0.014765	0.016253	-0.009348
H	-1.852682	0.875238	0.139935
C	-0.456913	2.271313	0.984286
H	-0.487471	-0.869259	-0.036148
H	0.529913	2.669828	0.765183
H	-1.166190	3.095042	0.946118
O	-3.895788	3.416058	-3.199857
H	-4.737671	3.506129	-3.667093
H	-2.744526	4.121389	-0.618737
S	-0.362581	1.624731	2.664258
H	-1.679709	1.496747	2.868068
C	1.330582	0.008690	-0.013389
O	2.014981	1.026390	0.009675
C	1.985153	-1.360706	-0.105534
H	2.256502	-1.665945	0.907721
H	1.286027	-2.107571	-0.489151
C	3.254533	-1.300999	-0.955081
H	3.739957	-2.276879	-0.953426
H	3.954332	-0.589895	-0.513853
C	3.037265	-0.922175	-2.427543
H	3.991950	-1.003769	-2.948245
N	2.547894	0.483110	-2.593837
H	1.504275	0.583565	-2.524300
H	2.899694	1.072272	-1.832480
C	2.029674	-1.838171	-3.108562
O	0.951480	-1.472414	-3.487810
O	2.501372	-3.080703	-3.193121
H	1.840144	-3.638432	-3.627263
H	2.818208	0.868276	-3.495759

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	1.450095
N1	C7	1.342940
N1	H2	1.009962
C3	C5	1.521320
C3	H18	1.094916
C3	H4	1.086253
C5	O16	1.344357
C5	O6	1.195736
C7	C8	1.540164
C7	O9	1.229078
C8	C12	1.540408
C8	N10	1.447369
C8	H11	1.091593
N10	C21	1.345374
N10	H13	1.004142
C12	S19	1.802574
C12	H15	1.087686
C12	H14	1.086575
O16	H17	0.967052
S19	H20	1.338934
C21	C23	1.520592
C21	O22	1.226641
C23	C26	1.528601
C23	H25	1.092587
C23	H24	1.092468
C26	C29	1.535857
C26	H28	1.090903
C26	H27	1.089945
C29	C34	1.522523
C29	N31	1.497319
C29	H30	1.090510
N31	H32	1.050746
N31	H33	1.024958
N31	H38	1.017293
C34	O36	1.331741
C34	O35	1.200046
O36	H37	0.967865

Total SCF energy

	Value	Units
Total Energy	-1406.24251189	Eh
Nuclear Repulsion	1840.31782945	Eh
Electronic Energy	-3246.56034134	Eh
One Electron Energy	-5565.06024365	Eh
Two Electron Energy	2318.49990231	Eh
Potential Energy	-2806.90060712	Eh
Kinetic Energy	1400.65809522	Eh
Virial Ratio	2.00398699
Dispersion correction	-0.080240040	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.04080	-6.05019	1.99061
y	-3.12977	1.79348	-1.33629
z	1.10871	-2.92538	-1.81668
μ [Debye]			7.64591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24251189	Eh
Final Single Point Energy	-1406.32757688
Nuclear Repulsion	1840.31782945	Eh
Zero point vibrational energy	0.31053181	Eh
Dispersion correction	-0.080240040	Eh


Total enthalpy	-1405.99298645	Eh
Final Gibbs free energy	-1406.05913058	Eh

Report data

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