diflufenzopyr_CONF4_octanol

Title:	diflufenzopyr_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357636
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12F2N4O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
diflufenzopyr_CONF4_octanol
F	3.826705	3.037253	-0.817940
F	5.879270	-0.994619	0.326472
O	-1.820146	0.401023	2.330312
O	1.518802	-3.016613	0.030840
O	-0.969207	1.913754	0.917570
N	1.135659	-0.770201	-0.257085
N	-4.644333	-0.236246	-0.892513
N	-1.436719	-1.230830	-0.162845
N	-0.595091	-2.265711	-0.104910
C	-3.502086	-0.184217	-0.220046
C	-2.697252	-1.423393	-0.196290
C	-3.048464	0.996754	0.380402
C	2.414409	-0.232653	-0.252230
C	-3.788548	2.155860	0.192519
C	3.569018	-0.959840	0.039580
C	2.510228	1.131939	-0.545474
C	-3.362852	-2.758715	-0.226474
C	-4.966872	2.096037	-0.531843
C	3.749574	1.730859	-0.535952
C	4.777396	-0.291544	0.034113
C	0.764691	-2.069078	-0.098956
C	4.918094	1.051593	-0.248650
C	-5.360389	0.868589	-1.037690
C	-1.882027	1.034845	1.307860
H	-3.467636	3.091182	0.633867
H	3.545273	-2.011546	0.273251
H	1.627168	1.714484	-0.778811
H	0.379825	-0.110811	-0.391717
H	-3.254043	-3.265821	0.736249
H	-4.424562	-2.663606	-0.433838
H	-2.929557	-3.408376	-0.990716
H	-5.575376	2.976123	-0.685111
H	5.881790	1.543002	-0.245815
H	-6.290961	0.772353	-1.585175
H	-0.915147	-3.221930	0.006847
H	-0.258636	1.975285	1.577398

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C19	1.338705
F2	C20	1.339371
O3	C24	1.204561
O4	C21	1.217930
O5	C24	1.325914
O5	H36	0.971633
N6	C13	1.387149
N6	C21	1.360038
N6	H28	1.012031
N7	C10	1.326517
N7	C23	1.324565
N8	C11	1.275595
N8	N9	1.335168
N9	H35	1.014534
N9	C21	1.373939
C10	C11	1.477795
C10	C12	1.400358
C11	C17	1.492320
C12	C24	1.490706
C12	C14	1.388003
C13	C16	1.399030
C13	C15	1.395377
C14	C18	1.384459
C14	H25	1.082866
C15	C20	1.380879
C15	H26	1.077614
C16	C19	1.376508
C16	H27	1.083328
C17	H31	1.092643
C17	H30	1.085944
C17	H29	1.093541
C18	H32	1.080888
C18	C23	1.384690
C19	C22	1.381805
C20	C22	1.379771
C22	H33	1.081758
C23	H34	1.083958

Solvation input


CPCM Dielectric	-0.04111699Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1223.36012551	Eh
Nuclear Repulsion	1995.13980674	Eh
Electronic Energy	-3218.49993225	Eh
One Electron Energy	-5636.74779987	Eh
Two Electron Energy	2418.24786762	Eh
Potential Energy	-2441.94764096	Eh
Kinetic Energy	1218.58751545	Eh
Virial Ratio	2.00391651
Dispersion correction	-0.017100510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.74685	21.10977	-2.63709
y	-4.36679	6.08175	1.71496
z	-1.21659	0.72839	-0.48820
μ [Debye]			8.09140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1223.36012551	Eh
Final Single Point Energy	-1223.37722602
CPCM Dielectric	-0.04111699	Eh
Nuclear Repulsion	1995.13980674	Eh
Dispersion correction	-0.017100510	Eh

Report data

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