PROMETRYN_8

Title:	PROMETRYN_8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285545
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_8
S	0.005896	2.977403	0.024221
N	2.485111	-1.221625	0.132390
N	-2.052401	-1.598548	-0.156314
N	0.226538	-1.452931	-0.005883
N	-1.053567	0.496486	-0.065350
N	1.254579	0.712895	0.070650
C	3.782075	-0.532705	0.178175
C	-3.434436	-1.110370	-0.192223
C	4.251416	-0.184031	-1.227880
C	4.767876	-1.418442	0.922811
C	-3.917663	-0.694913	1.193888
C	-4.307642	-2.196455	-0.800597
C	1.303258	-0.647856	0.062931
C	-0.944890	-0.873854	-0.071743
C	0.081741	1.251029	0.008634
C	-1.756031	3.323216	-0.076778
H	3.620226	0.386369	0.740171
H	-3.460626	-0.249848	-0.870407
H	2.477427	-2.229236	0.102209
H	-1.893557	-2.593641	-0.142394
H	3.528181	0.455188	-1.733582
H	4.398637	-1.085860	-1.824543
H	5.200234	0.349724	-1.181934
H	4.929312	-2.359902	0.392337
H	5.730891	-0.916469	0.998588
H	4.421185	-1.641161	1.931733
H	-4.925685	-0.285846	1.133853
H	-3.938897	-1.556248	1.861938
H	-3.274439	0.059545	1.650909
H	-3.969130	-2.464194	-1.800824
H	-5.337564	-1.851331	-0.869454
H	-4.300035	-3.091441	-0.175132
H	-2.188838	2.972010	-1.012652
H	-1.827756	4.409033	-0.065444
H	-2.298116	2.946551	0.789877
H	-1.957358	0.934536	-0.110130

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	1.798381
S1	C15	1.728110
N2	C7	1.469293
N2	C13	1.315603
N2	H19	1.008092
N3	C8	1.466161
N3	C14	1.326241
N3	H20	1.007787
N4	C13	1.346182
N4	C14	1.308400
N5	C14	1.374658
N5	C15	1.365186
N5	H36	1.005351
N6	C13	1.361643
N6	C15	1.291891
C7	C9	1.522775
C7	C10	1.520137
C7	H17	1.089372
C8	C11	1.525587
C8	C12	1.520588
C8	H18	1.095955
C9	H22	1.091319
C9	H21	1.089681
C9	H23	1.089615
C10	H24	1.092617
C10	H26	1.089827
C10	H25	1.088631
C11	H29	1.091702
C11	H28	1.090248
C11	H27	1.089517
C12	H32	1.091909
C12	H30	1.089371
C12	H31	1.088389
C16	H35	1.089414
C16	H33	1.089279
C16	H34	1.088242

Total SCF energy

	Value	Units
Total Energy	-1064.98067673	Eh
Nuclear Repulsion	1272.45472373	Eh
Electronic Energy	-2337.43540047	Eh
One Electron Energy	-3961.70230450	Eh
Two Electron Energy	1624.26690403	Eh
Potential Energy	-2126.21527342	Eh
Kinetic Energy	1061.23459668	Eh
Virial Ratio	2.00352993
Dispersion correction	-0.014393107	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.13822	3.31143	-1.82678
y	-8.02225	7.93413	-0.08812
z	-0.19081	0.11030	-0.08052
μ [Debye]			4.65321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.98067673	Eh
Final Single Point Energy	-1064.99507505
Nuclear Repulsion	1272.45472373	Eh
Zero point vibrational energy	0.31339333	Eh
Dispersion correction	-0.014393107	Eh


Total enthalpy	-1064.66238389	Eh
Final Gibbs free energy	-1064.72590537	Eh

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