prometryne_CONF4_water

Title:	prometryne_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402695
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H19N5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
prometryne_CONF4_water
S	3.539661	-0.843625	-0.066030
N	-1.259498	-1.937269	0.243484
N	0.011508	2.479211	0.159218
N	-0.697824	0.289860	0.159557
N	1.602677	0.855486	0.042744
N	0.950456	-1.415538	0.087675
C	-2.695504	-1.721432	0.193937
C	-1.317522	3.063391	0.088203
C	-3.387174	-2.846917	0.945131
C	-3.198129	-1.618112	-1.240110
C	-1.699720	3.388749	-1.349867
C	-1.375003	4.299828	0.971405
C	-0.325326	-0.986248	0.155214
C	0.298561	1.173940	0.113355
C	1.836811	-0.445698	0.032932
C	3.544630	-2.645009	-0.073339
H	-2.903590	-0.782674	0.706686
H	-2.016013	2.324918	0.478151
H	-0.932972	-2.887934	0.155303
H	0.792321	3.108771	0.045591
H	-3.073043	-2.883936	1.988198
H	-3.173373	-3.815798	0.488739
H	-4.467067	-2.703159	0.925503
H	-3.033565	-2.552842	-1.778747
H	-4.267774	-1.406659	-1.254901
H	-2.692599	-0.819204	-1.782477
H	-1.664469	2.500269	-1.980690
H	-2.712242	3.791493	-1.394726
H	-1.023994	4.133701	-1.773680
H	-2.368860	4.745377	0.929558
H	-0.659595	5.055695	0.641377
H	-1.160614	4.057332	2.011977
H	3.019483	-3.046014	-0.935822
H	3.125902	-3.054900	0.841544
H	4.591009	-2.940798	-0.137889

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C15	1.751524
S1	C16	1.801406
N2	C13	1.336005
N2	H19	1.009039
N2	C7	1.452981
N3	H20	1.009419
N3	C14	1.337249
N3	C8	1.453489
N4	C14	1.332860
N4	C13	1.329370
N5	C15	1.322118
N5	C14	1.344291
N6	C15	1.314995
N6	C13	1.347765
C7	C10	1.523088
C7	C9	1.519676
C7	H17	1.089715
C8	H18	1.088711
C8	C11	1.523148
C8	C12	1.520568
C9	H22	1.092124
C9	H21	1.089971
C9	H23	1.089596
C10	H26	1.089943
C10	H24	1.091298
C10	H25	1.090446
C11	H27	1.090219
C11	H28	1.090603
C11	H29	1.091410
C12	H30	1.089962
C12	H32	1.089751
C12	H31	1.091816
C16	H35	1.089296
C16	H33	1.086490
C16	H34	1.086441

Solvation input


CPCM Dielectric	-0.02380348Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1064.60940888	Eh
Nuclear Repulsion	1253.48766173	Eh
Electronic Energy	-2318.09707061	Eh
One Electron Energy	-3943.80698885	Eh
Two Electron Energy	1625.70991824	Eh
Potential Energy	-2125.52402938	Eh
Kinetic Energy	1060.91462050	Eh
Virial Ratio	2.00348264
Dispersion correction	-0.013392926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.99554	21.25637	-1.73917
y	2.70643	-3.11118	-0.40475
z	-1.98719	1.87834	-0.10886
μ [Debye]			4.54718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.60940888	Eh
Final Single Point Energy	-1064.6228018
CPCM Dielectric	-0.02380348	Eh
Nuclear Repulsion	1253.48766173	Eh
Dispersion correction	-0.013392926	Eh

Report data

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