PROMETRYN_2

Title:	PROMETRYN_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285551
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C10H20N5S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

36
PROMETRYN_2
S	3.454233	-1.529497	-0.012645
N	-1.444090	-2.020707	-0.081045
N	0.256729	2.233584	0.077110
N	-0.655093	0.135364	0.002029
N	1.721967	0.494680	0.038562
N	0.840107	-1.653599	-0.043198
C	-2.864921	-1.629064	-0.051306
C	-1.033769	2.932194	0.056260
C	-3.321692	-1.372837	1.377493
C	-3.671348	-2.715730	-0.742477
C	-1.543515	3.071981	-1.372175
C	-0.866411	4.272596	0.753111
C	-0.440933	-1.159336	-0.036694
C	0.424174	0.929206	0.035667
C	1.897913	-0.782516	-0.002994
C	4.530731	-0.094611	0.034680
H	-2.931351	-0.703797	-0.623173
H	-1.725095	2.308903	0.623753
H	-1.240563	-3.006116	-0.073910
H	1.103852	2.779334	0.083611
H	-2.720483	-0.594928	1.847072
H	-3.251207	-2.280947	1.978602
H	-4.361217	-1.046444	1.381912
H	-3.595907	-3.664782	-0.205830
H	-4.723438	-2.437186	-0.762308
H	-3.342263	-2.866358	-1.770513
H	-2.519309	3.556910	-1.374057
H	-0.862746	3.679518	-1.970540
H	-1.647772	2.096662	-1.846944
H	-0.519398	4.148907	1.778802
H	-1.819679	4.797662	0.779190
H	-0.156745	4.907700	0.217742
H	4.374003	0.525902	-0.842475
H	5.540916	-0.498596	0.028584
H	4.364112	0.474558	0.944187
H	1.014113	-2.644894	-0.087993

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
S1	C16	1.794432
S1	C15	1.726327
N2	C7	1.474120
N2	C13	1.322971
N2	H19	1.006233
N3	C8	1.467609
N3	C14	1.315735
N3	H20	1.007722
N4	C14	1.340199
N4	C13	1.312864
N5	C14	1.368608
N5	C15	1.289928
N6	C13	1.373099
N6	C15	1.370896
N6	H36	1.007447
C7	C9	1.521762
C7	C10	1.519502
C7	H17	1.089754
C8	C11	1.523092
C8	C12	1.519963
C8	H18	1.090170
C9	H22	1.091313
C9	H23	1.089571
C9	H21	1.089541
C10	H24	1.092877
C10	H26	1.089882
C10	H25	1.088519
C11	H28	1.091141
C11	H29	1.089735
C11	H27	1.089648
C12	H32	1.092521
C12	H30	1.089844
C12	H31	1.088620
C16	H34	1.087987
C16	H33	1.085818
C16	H35	1.085780

Total SCF energy

	Value	Units
Total Energy	-1064.98719774	Eh
Nuclear Repulsion	1275.47226985	Eh
Electronic Energy	-2340.45946758	Eh
One Electron Energy	-3968.22612356	Eh
Two Electron Energy	1627.76665598	Eh
Potential Energy	-2126.23569734	Eh
Kinetic Energy	1061.24849960	Eh
Virial Ratio	2.00352292
Dispersion correction	-0.014134723	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-19.40318	19.61934	0.21616
y	9.70416	-10.42462	-0.72046
z	0.08179	-0.10364	-0.02185
μ [Debye]			1.91272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.98719774	Eh
Final Single Point Energy	-1065.00134771
Nuclear Repulsion	1275.47226985	Eh
Zero point vibrational energy	0.31335603	Eh
Dispersion correction	-0.014134723	Eh


Total enthalpy	-1064.66854028	Eh
Final Gibbs free energy	-1064.73236931	Eh

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