mepronil_CONF21_octanol

Title:	mepronil_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422273
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_CONF21_octanol
O	-3.779309	-0.415597	-0.021953
O	2.718759	-2.695581	-0.170375
N	0.704409	-1.749736	-0.425653
C	-4.883872	0.493748	-0.067245
C	-2.543355	-0.023348	-0.377436
C	-0.233351	-0.714759	-0.576065
C	2.577562	-0.407939	0.402093
C	-1.543756	-0.981201	-0.206514
C	3.711642	0.154565	-0.194502
C	-6.131886	-0.362614	-0.124401
C	-4.874754	1.408618	1.143798
C	2.020861	-1.696527	-0.103611
C	-2.211843	1.227733	-0.892970
C	0.096726	0.521939	-1.128371
C	2.009949	0.167912	1.534393
C	-0.895497	1.476021	-1.261734
C	4.241195	1.309144	0.375688
C	4.346023	-0.432311	-1.422095
C	2.567125	1.303634	2.099444
C	3.685525	1.876681	1.513044
H	-4.832236	1.088635	-0.985305
H	-1.803565	-1.944532	0.217127
H	0.355762	-2.685421	-0.590241
H	-6.231498	-0.984996	0.766911
H	-7.015203	0.273049	-0.188157
H	-6.128363	-1.012195	-1.000546
H	-5.722311	2.093674	1.099709
H	-3.970512	2.015592	1.204557
H	-4.957766	0.832055	2.067094
H	-2.948181	2.007430	-1.028036
H	1.101184	0.739711	-1.461017
H	1.133868	-0.278803	1.988568
H	-0.644500	2.441706	-1.680941
H	5.108668	1.771601	-0.079888
H	3.609045	-0.721651	-2.173281
H	5.019731	0.287347	-1.886967
H	4.930566	-1.322923	-1.186155
H	2.127820	1.739377	2.986998
H	4.126141	2.769759	1.937375

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	C4	1.431440
O1	C5	1.344548
O2	C12	1.220503
N3	C12	1.356314
N3	H23	1.012003
N3	C6	1.404705
C4	C11	1.517793
C4	H21	1.095167
C4	C10	1.514649
C5	C8	1.394953
C5	C13	1.393154
C6	C14	1.394064
C6	C8	1.387343
C7	C9	1.399455
C7	C12	1.492016
C7	C15	1.391363
C8	H22	1.083964
C9	C17	1.392335
C9	C18	1.501282
C10	H25	1.090129
C10	H24	1.091659
C10	H26	1.090687
C11	H28	1.090762
C11	H27	1.090687
C11	H29	1.091692
C13	C16	1.389389
C13	H30	1.080909
C14	H31	1.080284
C14	C16	1.382955
C15	C19	1.385493
C15	H32	1.083211
C16	H33	1.082258
C17	C20	1.387244
C17	H34	1.083478
C18	H37	1.091122
C18	H35	1.091391
C18	H36	1.089906
C19	C20	1.386747
C19	H38	1.081949
C20	H39	1.082491

Solvation input


CPCM Dielectric	-0.02698398Eh
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	-864.56105735	Eh
Nuclear Repulsion	1481.62898379	Eh
Electronic Energy	-2346.19004114	Eh
One Electron Energy	-4115.32012151	Eh
Two Electron Energy	1769.13008037	Eh
Potential Energy	-1725.26685431	Eh
Kinetic Energy	860.70579696	Eh
Virial Ratio	2.00447918
Dispersion correction	-0.017671016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.67203	13.85529	-1.81673
y	8.56936	-6.63338	1.93598
z	0.03272	-0.20358	-0.17085
μ [Debye]			6.76220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.56105735	Eh
Final Single Point Energy	-864.57872836
CPCM Dielectric	-0.02698398	Eh
Nuclear Repulsion	1481.62898379	Eh
Dispersion correction	-0.017671016	Eh

Report data

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