pyraclonil_CONF30_water

Title:	pyraclonil_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362867
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClN6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
pyraclonil_CONF30_water
Cl	0.680103	0.286745	2.673959
N	2.453841	0.281871	-0.722084
N	1.236971	0.548995	-1.169415
N	-0.881540	0.889545	-0.176606
N	-1.900504	-1.279071	0.091402
N	-1.214992	2.200887	-0.294535
N	-5.590997	0.530997	-0.158526
C	4.846309	-0.681635	0.358110
C	3.785163	-0.171258	1.328464
C	4.879593	0.184029	-0.894734
C	3.564090	0.102870	-1.645976
C	2.515548	0.123535	0.614177
C	1.226622	0.323664	1.059518
C	0.478894	0.574957	-0.093326
C	-1.962963	0.073683	-0.077367
C	-3.063089	0.934438	-0.140529
C	-2.512375	2.230581	-0.268413
C	-0.927008	-2.045302	-0.684336
C	-3.173439	-1.962087	0.260726
C	-4.442812	0.667951	-0.143303
C	-1.088034	-1.894479	-2.127294
C	-1.224197	-1.737617	-3.310717
H	5.818728	-0.677085	0.849712
H	4.632031	-1.717635	0.083016
H	4.135098	0.743612	1.814958
H	3.596230	-0.892707	2.124613
H	5.089676	1.222020	-0.623952
H	5.673748	-0.137232	-1.568696
H	3.493322	0.873215	-2.411668
H	3.456564	-0.867587	-2.133126
H	-3.054403	3.159989	-0.346414
H	0.092446	-1.795668	-0.396636
H	-1.050122	-3.092252	-0.407490
H	-3.780001	-1.975511	-0.648237
H	-3.741813	-1.508497	1.069359
H	-2.975486	-2.990959	0.550919
H	-1.348667	-1.612053	-4.363159

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.704836
N2	N3	1.323719
N2	C11	1.455428
N2	C12	1.347023
N3	C14	1.316557
N4	N6	1.358203
N4	C15	1.358291
N4	C14	1.398814
N5	C15	1.364671
N5	C19	1.454491
N5	C18	1.461702
N6	C17	1.297986
N7	C20	1.156424
C8	C10	1.523187
C8	C9	1.525812
C8	H23	1.089629
C8	H24	1.093109
C9	C12	1.486281
C9	H26	1.090888
C9	H25	1.093672
C10	H27	1.093107
C10	H28	1.090007
C10	C11	1.517069
C11	H30	1.091175
C11	H29	1.088450
C12	C13	1.378300
C13	C14	1.396887
C15	C16	1.398272
C16	C20	1.405225
C16	C17	1.414082
C17	H31	1.078739
C18	H32	1.088290
C18	C21	1.459728
C18	H33	1.089911
C19	H34	1.092846
C19	H36	1.087187
C19	H35	1.087511
C21	C22	1.201514
C22	H37	1.067189

Solvation input


CPCM Dielectric	-0.04287924Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1369.31182351	Eh
Nuclear Repulsion	1928.37108477	Eh
Electronic Energy	-3297.68290828	Eh
One Electron Energy	-5700.01969384	Eh
Two Electron Energy	2402.33678556	Eh
Potential Energy	-2734.04358350	Eh
Kinetic Energy	1364.73175999	Eh
Virial Ratio	2.00335602
Dispersion correction	-0.020049065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.99247	-13.47723	4.51524
y	-11.09718	8.91066	-2.18652
z	-9.00751	9.06642	0.05891
μ [Debye]			12.75257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.31182351	Eh
Final Single Point Energy	-1369.33187258
CPCM Dielectric	-0.04287924	Eh
Nuclear Repulsion	1928.37108477	Eh
Dispersion correction	-0.020049065	Eh

Report data

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