pyraclonil_CONF1_octanol

Title:	pyraclonil_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362886
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_CONF1_octanol
Cl	1.191624	2.368051	-1.109934
N	2.185856	-0.755496	0.870213
N	0.887884	-0.795645	1.137822
N	-0.983651	0.534375	0.569881
N	-1.934606	-1.530697	-0.198698
N	-1.353810	1.753287	1.034193
N	-5.662032	-0.006056	0.356415
C	4.783882	-0.740381	-0.157140
C	3.947367	0.524760	-0.325470
C	4.514155	-1.379409	1.199621
C	3.066459	-1.822259	1.315095
C	2.541007	0.284454	0.092994
C	1.370623	0.966640	-0.159431
C	0.379521	0.244744	0.512544
C	-2.040985	-0.269732	0.287565
C	-3.166179	0.493618	0.616136
C	-2.651307	1.730512	1.071919
C	-0.955962	-1.848323	-1.237637
C	-3.104804	-2.386657	-0.152821
C	-4.529732	0.191903	0.465188
C	-0.814402	-0.800101	-2.241775
C	-0.675764	0.080268	-3.046968
H	4.547072	-1.451632	-0.953484
H	5.840875	-0.492609	-0.257635
H	3.965455	0.876984	-1.358290
H	4.365044	1.332310	0.283446
H	5.149194	-2.253061	1.350306
H	4.751868	-0.670773	1.997866
H	2.883117	-2.703086	0.695628
H	2.804502	-2.073361	2.342221
H	-3.217302	2.584949	1.410685
H	0.019899	-2.083295	-0.807593
H	-1.294174	-2.762706	-1.726041
H	-3.811539	-2.192287	-0.963893
H	-3.615448	-2.280465	0.801975
H	-2.780436	-3.423693	-0.223118
H	-0.556881	0.858838	-3.766913

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	1.702777
N2	N3	1.325880
N2	C11	1.453054
N2	C12	1.345993
N3	C14	1.315984
N4	N6	1.355858
N4	C15	1.358030
N4	C14	1.394780
N5	C15	1.355655
N5	C19	1.450564
N5	C18	1.462199
N6	C17	1.298245
N7	C20	1.154609
C8	H23	1.093673
C8	C10	1.523781
C8	H24	1.090286
C8	C9	1.525999
C9	H25	1.091378
C9	C12	1.486845
C9	H26	1.094244
C10	H28	1.093557
C10	H27	1.090527
C10	C11	1.518313
C11	H30	1.089340
C11	H29	1.092341
C12	C13	1.378004
C13	C14	1.398201
C15	C16	1.398829
C16	C17	1.415181
C16	C20	1.404669
C17	H31	1.079433
C18	H32	1.091996
C18	C21	1.458459
C18	H33	1.090423
C19	H36	1.088853
C19	H35	1.087966
C19	H34	1.093203
C21	C22	1.201085
C22	H37	1.067064

Solvation input


CPCM Dielectric	-0.03496767Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1369.31411480	Eh
Nuclear Repulsion	1945.44178593	Eh
Electronic Energy	-3314.75590072	Eh
One Electron Energy	-5734.46553624	Eh
Two Electron Energy	2419.70963551	Eh
Potential Energy	-2734.06360185	Eh
Kinetic Energy	1364.74948706	Eh
Virial Ratio	2.00334466
Dispersion correction	-0.020657155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.34357	-12.04443	4.29913
y	-18.84430	16.68999	-2.15432
z	0.76806	-1.35835	-0.59029
μ [Debye]			12.31450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.3141148	Eh
Final Single Point Energy	-1369.33477195
CPCM Dielectric	-0.03496767	Eh
Nuclear Repulsion	1945.44178593	Eh
Dispersion correction	-0.020657155	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License