mepronil_CONF63_octanol

Title:	mepronil_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422253
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_CONF63_octanol
O	-3.583092	1.083127	-0.830851
O	1.900762	-2.216059	0.568579
N	0.761890	-0.269103	0.241781
C	-4.980484	0.912520	-1.090223
C	-2.784584	0.019354	-0.629826
C	-0.531378	-0.691086	-0.081434
C	3.089298	-0.174262	0.783128
C	-1.465631	0.317635	-0.298001
C	3.590010	0.761877	-0.128651
C	-5.733510	0.581848	0.185741
C	-5.454600	2.212347	-1.705414
C	1.871880	-0.999777	0.507869
C	-3.177363	-1.313049	-0.745200
C	-0.918178	-2.028400	-0.196500
C	3.742703	-0.404854	1.992722
C	-2.233950	-2.306588	-0.527108
C	4.731396	1.477397	0.233277
C	2.971297	1.009928	-1.476052
C	4.865961	0.326221	2.336895
C	5.357342	1.276792	1.452357
H	-5.120174	0.111579	-1.824403
H	-1.173256	1.358650	-0.212681
H	0.873360	0.731512	0.309653
H	-5.649155	1.393917	0.910227
H	-6.791908	0.439127	-0.035765
H	-5.377000	-0.332441	0.661068
H	-6.514622	2.141238	-1.949908
H	-4.917502	2.437699	-2.627497
H	-5.326268	3.049783	-1.017080
H	-4.189127	-1.595964	-0.998058
H	-0.225312	-2.836066	-0.033069
H	3.357239	-1.149928	2.677457
H	-2.539230	-3.341369	-0.615282
H	5.140567	2.200961	-0.461834
H	2.251625	1.831624	-1.447365
H	3.738323	1.290199	-2.198213
H	2.456918	0.137253	-1.875795
H	5.356077	0.153224	3.285804
H	6.236724	1.854427	1.706576

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	1.431463
O1	C5	1.345228
O2	C12	1.218139
N3	C6	1.398242
N3	C12	1.355273
N3	H23	1.009090
C4	C11	1.514198
C4	C10	1.518050
C4	H21	1.095463
C5	C13	1.393874
C5	C8	1.392378
C6	C8	1.391851
C6	C14	1.396876
C7	C15	1.393997
C7	C12	1.496445
C7	C9	1.399432
C8	H22	1.084654
C9	C17	1.394892
C9	C18	1.503271
C10	H25	1.090706
C10	H24	1.091536
C10	H26	1.090394
C11	H29	1.091591
C11	H27	1.090175
C11	H28	1.090640
C13	H30	1.080576
C13	C16	1.387340
C14	C16	1.384899
C14	H31	1.076614
C15	C19	1.383703
C15	H32	1.082857
C16	H33	1.082470
C17	C20	1.384993
C17	H34	1.083580
C18	H36	1.090136
C18	H35	1.092673
C18	H37	1.089010
C19	C20	1.388326
C19	H38	1.081929
C20	H39	1.082406

Solvation input


CPCM Dielectric	-0.02689269Eh
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	-864.56445580	Eh
Nuclear Repulsion	1440.55274481	Eh
Electronic Energy	-2305.11720062	Eh
One Electron Energy	-4033.16996257	Eh
Two Electron Energy	1728.05276196	Eh
Potential Energy	-1725.27039428	Eh
Kinetic Energy	860.70593848	Eh
Virial Ratio	2.00448297
Dispersion correction	-0.015998330	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.32895	16.35361	-0.97535
y	9.25959	-7.36639	1.89320
z	-5.44440	5.05620	-0.38820
μ [Debye]			5.50238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.5644558	Eh
Final Single Point Energy	-864.58045413
CPCM Dielectric	-0.02689269	Eh
Nuclear Repulsion	1440.55274481	Eh
Dispersion correction	-0.015998330	Eh

Report data

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