mepronil_CONF73_octanol

Title:	mepronil_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422252
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_CONF73_octanol
O	-4.140215	0.145156	-0.479974
O	1.972351	-2.196740	0.440279
N	0.561923	-0.421329	0.222539
C	-4.051545	1.572906	-0.426585
C	-3.039607	-0.622514	-0.384975
C	-0.677157	-1.020411	-0.028939
C	2.886924	-0.020299	0.644756
C	-1.761654	-0.142112	-0.130939
C	3.213391	0.992106	-0.264635
C	-3.550613	2.132763	-1.746792
C	-5.442826	2.068893	-0.090039
C	1.775086	-0.995496	0.413685
C	-3.236747	-1.996842	-0.543058
C	-0.870965	-2.389534	-0.183577
C	3.639881	-0.199634	1.804146
C	-2.157641	-2.850702	-0.438905
C	4.291162	1.821616	0.044083
C	2.473042	1.205837	-1.555480
C	4.693135	0.647165	2.099678
C	5.017863	1.664238	1.212790
H	-3.376511	1.867512	0.384452
H	-1.579766	0.917239	-0.001894
H	0.532447	0.582263	0.319785
H	-2.557727	1.765979	-2.009436
H	-4.231263	1.875825	-2.560314
H	-3.490220	3.220052	-1.689494
H	-5.439765	3.156058	-0.013571
H	-5.786377	1.670397	0.865167
H	-6.163026	1.789051	-0.860775
H	-4.229998	-2.378757	-0.741486
H	-0.057095	-3.090234	-0.109660
H	3.386666	-1.000189	2.487711
H	-2.314693	-3.914834	-0.559557
H	4.569461	2.601603	-0.654351
H	1.625891	1.884767	-1.430531
H	3.129402	1.658704	-2.298024
H	2.090492	0.279995	-1.982889
H	5.260170	0.509518	3.010679
H	5.845654	2.328468	1.424656

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	1.431497
O1	C5	1.345243
O2	C12	1.217624
N3	C6	1.399092
N3	H23	1.008723
N3	C12	1.355717
C4	H21	1.095557
C4	C11	1.514902
C4	C10	1.518986
C5	C8	1.388699
C5	C13	1.397366
C6	C14	1.391392
C6	C8	1.399267
C7	C15	1.394020
C7	C12	1.496859
C7	C9	1.399477
C8	H22	1.082571
C9	C17	1.394627
C9	C18	1.503356
C10	H26	1.090471
C10	H25	1.091384
C10	H24	1.090566
C11	H29	1.091345
C11	H27	1.089855
C11	H28	1.090525
C13	C16	1.379998
C13	H30	1.082488
C14	C16	1.390469
C14	H31	1.076489
C15	H32	1.082713
C15	C19	1.383384
C16	H33	1.082404
C17	C20	1.385185
C17	H34	1.083347
C18	H36	1.089619
C18	H35	1.092805
C18	H37	1.089131
C19	C20	1.387968
C19	H38	1.081849
C20	H39	1.082278

Solvation input


CPCM Dielectric	-0.02842893Eh
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	-864.56414619	Eh
Nuclear Repulsion	1456.58810341	Eh
Electronic Energy	-2321.15224960	Eh
One Electron Energy	-4064.89103369	Eh
Two Electron Energy	1743.73878409	Eh
Potential Energy	-1725.27104871	Eh
Kinetic Energy	860.70690252	Eh
Virial Ratio	2.00448148
Dispersion correction	-0.016234965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.94215	11.64357	-0.29858
y	14.74781	-11.85107	2.89674
z	-6.09617	5.94887	-0.14731
μ [Debye]			7.41140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.56414619	Eh
Final Single Point Energy	-864.58038116
CPCM Dielectric	-0.02842893	Eh
Nuclear Repulsion	1456.58810341	Eh
Dispersion correction	-0.016234965	Eh

Report data

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