PROMETRYN_4

Title:	PROMETRYN_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285549
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_4
S	3.454233	-1.529498	-0.012643
N	0.256730	2.233585	0.077110
N	-1.444090	-2.020706	-0.081043
N	-0.655093	0.135365	0.002030
N	0.840107	-1.653599	-0.043196
N	1.721968	0.494680	0.038562
C	-1.033768	2.932194	0.056261
C	-2.864921	-1.629063	-0.051306
C	-1.543516	3.071979	-1.372174
C	-0.866410	4.272598	0.753110
C	-3.321694	-1.372837	1.377492
C	-3.671347	-2.715728	-0.742479
C	0.424174	0.929207	0.035668
C	-0.440933	-1.159336	-0.036692
C	1.897914	-0.782516	-0.002993
C	4.530731	-0.094612	0.034678
H	-1.725094	2.308904	0.623756
H	-2.931349	-0.703796	-0.623172
H	1.103852	2.779334	0.083610
H	-1.240563	-3.006115	-0.073909
H	-1.647774	2.096660	-1.846940
H	-0.862749	3.679516	-1.970540
H	-2.519310	3.556907	-1.374054
H	-0.156745	4.907701	0.217739
H	-1.819677	4.797663	0.779190
H	-0.519395	4.148909	1.778801
H	-4.361218	-1.046444	1.381910
H	-3.251209	-2.280947	1.978601
H	-2.720486	-0.594928	1.847073
H	-3.342261	-2.866355	-1.770515
H	-4.723437	-2.437184	-0.762311
H	-3.595907	-3.664781	-0.205833
H	4.374003	0.525900	-0.842477
H	5.540917	-0.498597	0.028582
H	4.364114	0.474559	0.944185
H	1.014113	-2.644894	-0.087991

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	1.467608
N2	C13	1.315734
N2	H19	1.007720
N3	C8	1.474120
N3	C14	1.322970
N3	H20	1.006233
N4	C13	1.340199
N4	C14	1.312865
N5	C14	1.373099
N5	C15	1.370897
N5	H36	1.007447
N6	C13	1.368609
N6	C15	1.289928
C7	C9	1.523092
C7	C10	1.519964
C7	H17	1.090171
C8	C11	1.521761
C8	C12	1.519501
C8	H18	1.089753
C9	H22	1.091140
C9	H21	1.089734
C9	H23	1.089648
C10	H24	1.092521
C10	H26	1.089844
C10	H25	1.088619
C11	H28	1.091313
C11	H27	1.089570
C11	H29	1.089541
C12	H32	1.092878
C12	H30	1.089883
C12	H31	1.088519
C16	H34	1.087987
C16	H33	1.085818
C16	H35	1.085781

Total SCF energy

	Value	Units
Total Energy	-1064.98719776	Eh
Nuclear Repulsion	1275.47229529	Eh
Electronic Energy	-2340.45949305	Eh
One Electron Energy	-3968.22617548	Eh
Two Electron Energy	1627.76668243	Eh
Potential Energy	-2126.23570067	Eh
Kinetic Energy	1061.24850292	Eh
Virial Ratio	2.00352292
Dispersion correction	-0.014134724	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-19.40319	19.61935	0.21616
y	9.70416	-10.42462	-0.72046
z	0.08177	-0.10362	-0.02185
μ [Debye]			1.91272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.98719776	Eh
Final Single Point Energy	-1065.00134771
Nuclear Repulsion	1275.47229529	Eh
Zero point vibrational energy	0.31335603	Eh
Dispersion correction	-0.014134724	Eh


Total enthalpy	-1064.66854028	Eh
Final Gibbs free energy	-1064.7323693	Eh

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