mepronil_CONF3_octanol

Title:	mepronil_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422269
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
mepronil_CONF3_octanol
O	-2.978920	0.664561	-0.256578
O	3.057526	-1.769969	-1.107888
N	0.924076	-2.205471	-0.587504
C	-2.325809	1.807687	-0.817264
C	-2.305096	-0.479500	-0.039352
C	-0.391950	-1.936662	-0.173041
C	1.962973	-0.129092	0.196272
C	-0.994195	-0.710461	-0.445197
C	2.351753	1.075369	-0.403748
C	-3.428599	2.720997	-1.310735
C	-1.441136	2.484735	0.214176
C	2.023715	-1.412056	-0.566311
C	-3.017886	-1.491449	0.607923
C	-1.099978	-2.945928	0.465958
C	1.622080	-0.170987	1.544825
C	-2.415591	-2.712851	0.841724
C	2.377635	2.219076	0.389486
C	2.706753	1.165987	-1.859607
C	1.675080	0.975934	2.320858
C	2.053518	2.175248	1.737607
H	-1.725410	1.499096	-1.680327
H	-0.435002	0.038543	-0.986139
H	1.086784	-3.131294	-0.961647
H	-4.050002	2.227218	-2.058835
H	-4.070169	3.050308	-0.491235
H	-2.995912	3.607896	-1.773654
H	-2.036270	2.859604	1.049271
H	-0.924644	3.332232	-0.237291
H	-0.677075	1.819656	0.617630
H	-4.041827	-1.312349	0.910828
H	-0.627843	-3.897907	0.672121
H	1.326764	-1.108575	1.999669
H	-2.976061	-3.495362	1.336499
H	2.661104	3.163867	-0.058713
H	1.920960	0.756446	-2.497553
H	2.857795	2.203532	-2.155063
H	3.621718	0.621031	-2.090380
H	1.420941	0.931203	3.371607
H	2.093436	3.080390	2.329978

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C5	1.345400
O1	C4	1.430965
O2	C12	1.220726
N3	C12	1.356157
N3	H23	1.011734
N3	C6	1.405689
C4	H21	1.095712
C4	C10	1.514528
C4	C11	1.518193
C5	C13	1.396809
C5	C8	1.391587
C6	C14	1.388611
C6	C8	1.392960
C7	C12	1.493727
C7	C15	1.391603
C7	C9	1.400678
C8	H22	1.079964
C9	C17	1.392105
C9	C18	1.501253
C10	H25	1.091622
C10	H26	1.090001
C10	H24	1.090694
C11	H28	1.090338
C11	H27	1.091831
C11	H29	1.090364
C13	C16	1.381754
C13	H30	1.082720
C14	C16	1.387935
C14	H31	1.082441
C15	H32	1.083128
C15	C19	1.385808
C16	H33	1.082244
C17	C20	1.387229
C17	H34	1.083451
C18	H35	1.091865
C18	H36	1.089315
C18	H37	1.089676
C19	C20	1.386272
C19	H38	1.081971
C20	H39	1.082487

Solvation input


CPCM Dielectric	-0.02590463Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-864.56031850	Eh
Nuclear Repulsion	1554.90752327	Eh
Electronic Energy	-2419.46784177	Eh
One Electron Energy	-4261.62377262	Eh
Two Electron Energy	1842.15593085	Eh
Potential Energy	-1725.27293946	Eh
Kinetic Energy	860.71262096	Eh
Virial Ratio	2.00447036
Dispersion correction	-0.020545113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.01697	5.81090	-1.20607
y	15.24852	-14.32021	0.92831
z	-2.53887	2.84460	0.30573
μ [Debye]			3.94580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.5603185	Eh
Final Single Point Energy	-864.58086361
CPCM Dielectric	-0.02590463	Eh
Nuclear Repulsion	1554.90752327	Eh
Dispersion correction	-0.020545113	Eh

Report data

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