PROMETRYN_10

Title:	PROMETRYN_10
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285553
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_10
S	-1.274328	3.116712	0.032625
N	2.793293	0.478556	-0.101900
N	-1.230368	-1.824915	-0.217786
N	0.782773	-0.686445	-0.147351
N	-1.245986	0.470467	-0.094755
N	0.828119	1.642971	-0.032062
C	3.672319	-0.694669	-0.121409
C	-2.699624	-1.953038	-0.197305
C	3.786060	-1.328149	1.261656
C	5.024785	-0.267986	-0.670073
C	-3.224115	-1.890500	1.229661
C	-3.073273	-3.242962	-0.907921
C	1.470273	0.496847	-0.089544
C	-0.592266	-0.668182	-0.150931
C	-0.505785	1.584444	-0.039849
C	-3.015104	2.682843	0.004554
H	3.242475	-1.413510	-0.828227
H	-3.080185	-1.100948	-0.759751
H	3.211273	1.394609	-0.045998
H	-0.697395	-2.678370	-0.226363
H	2.813902	-1.601929	1.675771
H	4.256986	-0.634492	1.958527
H	4.396795	-2.229027	1.213039
H	5.489481	0.471485	-0.014808
H	5.691856	-1.126275	-0.723941
H	4.932106	0.157020	-1.668774
H	-4.312508	-1.940796	1.227174
H	-2.849809	-2.727918	1.820972
H	-2.929534	-0.960219	1.714238
H	-2.709092	-3.254957	-1.935119
H	-4.156334	-3.348480	-0.933272
H	-2.673943	-4.113683	-0.381680
H	-3.272002	2.171991	-0.919010
H	-3.547954	3.630170	0.057738
H	-3.275510	2.069627	0.862450
H	1.283961	-1.558043	-0.192020

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	1.794250
S1	C15	1.715738
N2	C7	1.466126
N2	C13	1.323204
N2	H19	1.008457
N3	C8	1.474974
N3	C14	1.322753
N3	H20	1.006240
N4	C14	1.375165
N4	C13	1.369736
N4	H36	1.006413
N5	C15	1.338603
N5	C14	1.314164
N6	C15	1.335210
N6	C13	1.315016
C7	C9	1.525484
C7	C10	1.520610
C7	H17	1.095942
C8	C11	1.521589
C8	C12	1.519372
C8	H18	1.089601
C9	H21	1.091576
C9	H22	1.090211
C9	H23	1.089469
C10	H24	1.091848
C10	H26	1.089322
C10	H25	1.088368
C11	H28	1.091340
C11	H27	1.089557
C11	H29	1.089502
C12	H32	1.092954
C12	H30	1.089912
C12	H31	1.088484
C16	H34	1.088203
C16	H33	1.086249
C16	H35	1.086200

Total SCF energy

	Value	Units
Total Energy	-1064.97837181	Eh
Nuclear Repulsion	1273.80333213	Eh
Electronic Energy	-2338.78170394	Eh
One Electron Energy	-3964.55338576	Eh
Two Electron Energy	1625.77168182	Eh
Potential Energy	-2126.21701297	Eh
Kinetic Energy	1061.23864116	Eh
Virial Ratio	2.00352393
Dispersion correction	-0.014363155	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.89653	-1.08296	0.81357
y	-19.16714	17.22366	-1.94348
z	1.89737	-2.06319	-0.16582
μ [Debye]			5.37186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.97837181	Eh
Final Single Point Energy	-1064.99275431
Nuclear Repulsion	1273.80333213	Eh
Zero point vibrational energy	0.31293483	Eh
Dispersion correction	-0.014363155	Eh


Total enthalpy	-1064.66038042	Eh
Final Gibbs free energy	-1064.72414317	Eh

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