pyraclonil_CONF16_octanol

Title:	pyraclonil_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362884
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_CONF16_octanol
Cl	0.933856	1.731299	-1.363227
N	2.578428	-0.466943	1.309743
N	1.328555	-0.601597	1.728399
N	-0.768870	0.251701	1.050012
N	-1.489681	-0.610823	-1.052584
N	-1.249657	0.867257	2.161004
N	-5.295858	0.476284	-0.229942
C	5.090134	-0.363350	0.081463
C	4.014669	0.597303	-0.418021
C	4.992256	-0.542425	1.591137
C	3.663260	-1.166328	1.977674
C	2.699832	0.300028	0.210723
C	1.417313	0.710708	-0.084793
C	0.612150	0.118363	0.893350
C	-1.730231	0.003150	0.124666
C	-2.905357	0.520331	0.678604
C	-2.518679	1.033278	1.939979
C	-2.336693	-0.348301	-2.195782
C	-0.546048	-1.703515	-1.197447
C	-4.211135	0.483046	0.165955
C	-3.372093	-1.364216	-2.393211
C	-4.212304	-2.205791	-2.563607
H	4.980321	-1.333790	-0.410630
H	6.072930	0.020543	-0.193040
H	3.920066	0.550733	-1.504255
H	4.293219	1.627543	-0.177038
H	5.790970	-1.188251	1.957354
H	5.108908	0.423638	2.090071
H	3.630966	-2.218659	1.687173
H	3.489365	-1.108575	3.051155
H	-3.156684	1.503253	2.673054
H	-2.789667	0.640721	-2.111054
H	-1.703892	-0.307321	-3.086906
H	-0.272200	-2.121846	-0.232124
H	0.360082	-1.398566	-1.724180
H	-1.015401	-2.508102	-1.766447
H	-4.967810	-2.945495	-2.710489

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	1.705793
N2	C11	1.453317
N2	N3	1.324986
N2	C12	1.345670
N3	C14	1.314871
N4	C15	1.357298
N4	N6	1.358075
N4	C14	1.396259
N5	C15	1.349350
N5	C18	1.446806
N5	C19	1.451001
N6	C17	1.298781
N7	C20	1.154731
C8	H24	1.090236
C8	C10	1.523405
C8	H23	1.093603
C8	C9	1.526094
C9	H26	1.094101
C9	H25	1.091340
C9	C12	1.487443
C10	C11	1.518188
C10	H27	1.090482
C10	H28	1.093536
C11	H29	1.092170
C11	H30	1.089007
C12	C13	1.378711
C13	C14	1.398543
C15	C16	1.398301
C16	C20	1.403302
C16	C17	1.415522
C17	H31	1.079503
C18	C21	1.463938
C18	H33	1.093718
C18	H32	1.091114
C19	H35	1.091565
C19	H34	1.087126
C19	H36	1.091519
C21	C22	1.201348
C22	H37	1.067486

Solvation input


CPCM Dielectric	-0.03724283Eh
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	-1369.31517046	Eh
Nuclear Repulsion	1919.53742326	Eh
Electronic Energy	-3288.85259372	Eh
One Electron Energy	-5682.07332739	Eh
Two Electron Energy	2393.22073367	Eh
Potential Energy	-2734.05693525	Eh
Kinetic Energy	1364.74176479	Eh
Virial Ratio	2.00335111
Dispersion correction	-0.020244412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.14151	-16.36490	4.77661
y	-12.15220	11.04806	-1.10414
z	-0.62981	-0.41352	-1.04333
μ [Debye]			12.74038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.31517046	Eh
Final Single Point Energy	-1369.33541487
CPCM Dielectric	-0.03724283	Eh
Nuclear Repulsion	1919.53742326	Eh
Dispersion correction	-0.020244412	Eh

Report data

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