fenpropimorph_CONF81_octanol

Title:	fenpropimorph_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437467
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H33NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
fenpropimorph_CONF81_octanol
O	0.885343	3.609353	-0.824512
N	2.223053	1.159751	-0.344123
C	2.581982	-0.003607	0.450484
C	2.633092	-1.297986	-0.379562
C	0.790441	1.210304	-0.570332
C	2.663875	2.400056	0.264069
C	0.402249	2.414809	-1.410941
C	2.284495	3.583636	-0.611855
C	1.966015	-2.476431	0.346812
C	4.067940	-1.637675	-0.764575
C	-1.100847	2.534292	-1.542403
C	2.688736	4.904762	0.005536
C	0.477977	-2.302401	0.466528
C	-3.809375	-1.500030	0.633650
C	-2.315366	-1.802612	0.609991
C	-0.332408	-2.380566	-0.666924
C	-0.140356	-1.996503	1.671030
C	-1.692135	-2.135079	-0.597015
C	-1.509303	-1.752694	1.742528
C	-4.312232	-1.173410	2.038752
C	-4.591099	-2.712416	0.113493
C	-4.086013	-0.290850	-0.270041
H	1.894634	-0.112672	1.305276
H	3.568408	0.173904	0.888747
H	2.076312	-1.129503	-1.306990
H	0.235019	1.242034	0.385152
H	0.466973	0.306841	-1.091466
H	3.750863	2.376706	0.376365
H	2.236279	2.546773	1.272749
H	0.847414	2.294914	-2.410999
H	2.797771	3.466065	-1.579390
H	2.182563	-3.396333	-0.204555
H	2.412450	-2.598579	1.338342
H	4.666532	-1.883323	0.116186
H	4.550320	-0.796221	-1.265863
H	4.110173	-2.492306	-1.442541
H	-1.379753	3.383345	-2.167782
H	-1.513602	1.635557	-2.001818
H	-1.572908	2.660634	-0.565940
H	3.768737	4.939518	0.151471
H	2.417159	5.740588	-0.640862
H	2.212705	5.056599	0.976243
H	0.110916	-2.626567	-1.625915
H	0.452331	-1.937867	2.577069
H	-2.275830	-2.198823	-1.507956
H	-1.933724	-1.513203	2.708506
H	-5.381904	-0.958068	2.006870
H	-3.819097	-0.295394	2.460555
H	-4.170261	-2.004815	2.732025
H	-4.318515	-2.971183	-0.910844
H	-5.663921	-2.506663	0.122005
H	-4.418542	-3.593373	0.735010
H	-5.151796	-0.051103	-0.276122
H	-3.787828	-0.474413	-1.303550
H	-3.549043	0.594266	0.077831

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	C8	1.415454
O1	C7	1.415703
N2	C6	1.450027
N2	C5	1.451242
N2	C3	1.453834
C3	H24	1.093902
C3	H23	1.102276
C3	C4	1.538508
C4	C10	1.523946
C4	H25	1.094766
C4	C9	1.536666
C5	H27	1.091997
C5	C7	1.519259
C5	H26	1.105645
C6	H29	1.105350
C6	H28	1.093023
C6	C8	1.520537
C7	C11	1.513557
C7	H30	1.101210
C8	H31	1.101544
C8	C12	1.513260
C9	H33	1.094238
C9	C13	1.502956
C9	H32	1.094129
C10	H34	1.092884
C10	H35	1.091799
C10	H36	1.091703
C11	H37	1.090770
C11	H38	1.090483
C11	H39	1.091918
C12	H40	1.090370
C12	H42	1.091756
C12	H41	1.090958
C13	C17	1.388069
C13	C16	1.395545
C14	C20	1.527697
C14	C22	1.534699
C14	C15	1.524526
C14	C21	1.533472
C15	C19	1.390996
C15	C18	1.398504
C16	C18	1.383477
C16	H43	1.084766
C17	H44	1.084261
C17	C19	1.392326
C18	H45	1.083779
C19	H46	1.081944
C20	H48	1.091793
C20	H47	1.091598
C20	H49	1.091796
C21	H51	1.092407
C21	H50	1.091114
C21	H52	1.091854
C22	H53	1.092433
C22	H55	1.092146
C22	H54	1.091215

Solvation input


CPCM Dielectric	-0.01723095Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-912.09284711	Eh
Nuclear Repulsion	1926.95545811	Eh
Electronic Energy	-2839.04830522	Eh
One Electron Energy	-5064.27291729	Eh
Two Electron Energy	2225.22461207	Eh
Potential Energy	-1819.66328949	Eh
Kinetic Energy	907.57044238	Eh
Virial Ratio	2.00498298
Dispersion correction	-0.028605456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.00424	4.20904	0.20479
y	2.77477	-3.28673	-0.51196
z	-0.11073	0.21439	0.10365
μ [Debye]			1.42609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.09284711	Eh
Final Single Point Energy	-912.12145257
CPCM Dielectric	-0.01723095	Eh
Nuclear Repulsion	1926.95545811	Eh
Dispersion correction	-0.028605456	Eh

Report data

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