pyraclonil_CONF16_water

Title:	pyraclonil_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362871
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_water
Cl	1.036355	1.793549	-1.343587
N	2.580603	-0.503252	1.302347
N	1.316120	-0.652186	1.673013
N	-0.756922	0.227511	0.964241
N	-1.474963	-0.505084	-1.193814
N	-1.243907	0.778675	2.109922
N	-5.304880	0.628590	-0.242901
C	5.131081	-0.359117	0.164431
C	4.068765	0.606878	-0.352177
C	4.984076	-0.564332	1.666269
C	3.648925	-1.205481	1.996153
C	2.737521	0.297296	0.232985
C	1.465504	0.718518	-0.092027
C	0.627409	0.091377	0.833501
C	-1.715061	0.033462	0.020029
C	-2.893555	0.517216	0.603145
C	-2.510984	0.955368	1.892608
C	-2.461365	-0.359251	-2.244930
C	-0.504579	-1.567911	-1.408976
C	-4.205579	0.553330	0.109209
C	-3.468049	-1.421469	-2.236625
C	-4.264948	-2.319898	-2.203139
H	5.038916	-1.321171	-0.346433
H	6.120241	0.032722	-0.071256
H	4.003398	0.572394	-1.440819
H	4.337472	1.634184	-0.090697
H	5.773999	-1.210913	2.048680
H	5.075131	0.393863	2.184606
H	3.637122	-2.252887	1.690053
H	3.439820	-1.165018	3.063580
H	-3.154001	1.379735	2.648021
H	-2.933640	0.622725	-2.188858
H	-1.933395	-0.374500	-3.201311
H	-0.095014	-1.938309	-0.474521
H	0.313141	-1.237492	-2.049894
H	-0.997258	-2.414390	-1.890708
H	-4.982353	-3.109625	-2.173863

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	1.704777
N2	N3	1.326081
N2	C11	1.454580
N2	C12	1.345004
N3	C14	1.316051
N4	C15	1.359125
N4	N6	1.361441
N4	C14	1.397139
N5	C15	1.349479
N5	C19	1.455177
N5	C18	1.448827
N6	C17	1.297663
N7	C20	1.156766
C8	H24	1.089736
C8	H23	1.093172
C8	C10	1.522905
C8	C9	1.525957
C9	H26	1.093587
C9	H25	1.091148
C9	C12	1.486764
C10	C11	1.517407
C10	H27	1.090084
C10	H28	1.093207
C11	H30	1.088468
C11	H29	1.091282
C12	C13	1.378799
C13	C14	1.397251
C15	C16	1.401032
C16	C20	1.402385
C16	C17	1.414586
C17	H31	1.078984
C18	H33	1.092543
C18	C21	1.463485
C18	H32	1.091084
C19	H35	1.090238
C19	H34	1.085424
C19	H36	1.091478
C21	C22	1.201393
C22	H37	1.067331

Solvation input


CPCM Dielectric	-0.04313299Eh
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	-1369.30948965	Eh
Nuclear Repulsion	1917.45365850	Eh
Electronic Energy	-3286.76314816	Eh
One Electron Energy	-5677.98275051	Eh
Two Electron Energy	2391.21960235	Eh
Potential Energy	-2734.03989477	Eh
Kinetic Energy	1364.73040512	Eh
Virial Ratio	2.00335530
Dispersion correction	-0.020023786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.77035	-15.85864	4.91171
y	-12.33317	11.07722	-1.25594
z	-0.42098	-0.75915	-1.18013
μ [Debye]			13.23079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.30948965	Eh
Final Single Point Energy	-1369.32951344
CPCM Dielectric	-0.04313299	Eh
Nuclear Repulsion	1917.4536585	Eh
Dispersion correction	-0.020023786	Eh

Report data

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