mepronil_CONF10_octanol

Title:	mepronil_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422277
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_CONF10_octanol
O	-2.942724	0.581299	0.332622
O	3.090575	-2.059319	0.886159
N	1.007008	-2.258907	0.099875
C	-2.273261	1.731162	0.862688
C	-2.249515	-0.486422	-0.107193
C	-0.305547	-1.903829	-0.242877
C	2.027541	-0.029358	0.353420
C	-0.929153	-0.756905	0.245094
C	1.936549	0.613360	-0.885324
C	-1.554394	2.485363	-0.240383
C	-3.345078	2.570163	1.525582
C	2.079630	-1.516308	0.468564
C	-2.952777	-1.374128	-0.921896
C	-1.006711	-2.789646	-1.056126
C	2.191680	0.703615	1.525625
C	-2.327972	-2.520400	-1.376519
C	2.003846	2.004960	-0.900173
C	1.770051	-0.140237	-2.171648
C	2.225381	2.087750	1.490128
C	2.136484	2.738643	0.268687
H	-1.555638	1.423482	1.630848
H	-0.395834	-0.102203	0.916822
H	1.190710	-3.254080	0.094956
H	-0.796092	1.876882	-0.733516
H	-2.260662	2.834397	-0.996364
H	-1.045256	3.356121	0.173685
H	-3.851299	2.017733	2.318140
H	-4.093316	2.903252	0.803941
H	-2.896384	3.456170	1.974999
H	-3.982252	-1.162922	-1.181799
H	-0.523723	-3.682377	-1.433184
H	2.277724	0.187751	2.474074
H	-2.874593	-3.212215	-2.004196
H	1.948875	2.523895	-1.849733
H	0.735266	-0.458862	-2.317803
H	2.033354	0.487506	-3.022228
H	2.395458	-1.032107	-2.220219
H	2.334546	2.650927	2.407611
H	2.174608	3.819449	0.223373

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	1.346850
O1	C4	1.432248
O2	C12	1.221170
N3	H23	1.011998
N3	C12	1.355693
N3	C6	1.402270
C4	H21	1.095317
C4	C11	1.513982
C4	C10	1.517351
C5	C8	1.393062
C5	C13	1.395113
C6	C14	1.392005
C6	C8	1.393713
C7	C12	1.492311
C7	C15	1.392212
C7	C9	1.398518
C8	H22	1.079019
C9	C17	1.393305
C9	C18	1.500086
C10	H26	1.090364
C10	H25	1.091855
C10	H24	1.090161
C11	H28	1.091592
C11	H29	1.090096
C11	H27	1.090682
C13	C16	1.382390
C13	H30	1.082579
C14	C16	1.385957
C14	H31	1.082783
C15	H32	1.083086
C15	C19	1.385000
C16	H33	1.082304
C17	H34	1.083503
C17	C20	1.386404
C18	H37	1.090378
C18	H35	1.092549
C18	H36	1.089438
C19	H38	1.082063
C19	C20	1.386897
C20	H39	1.082427

Solvation input


CPCM Dielectric	-0.02642330Eh
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	-864.55903747	Eh
Nuclear Repulsion	1564.62855217	Eh
Electronic Energy	-2429.18758963	Eh
One Electron Energy	-4280.78714785	Eh
Two Electron Energy	1851.59955822	Eh
Potential Energy	-1725.27359324	Eh
Kinetic Energy	860.71455577	Eh
Virial Ratio	2.00446662
Dispersion correction	-0.021426635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.63067	7.44370	-1.18697
y	13.65980	-12.55929	1.10051
z	-2.82942	2.24478	-0.58463
μ [Debye]			4.37442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.55903747	Eh
Final Single Point Energy	-864.5804641
CPCM Dielectric	-0.0264233	Eh
Nuclear Repulsion	1564.62855217	Eh
Dispersion correction	-0.021426635	Eh

Report data

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