diflufenican_CONF21_octanol

Title:	diflufenican_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358184
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H11F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
diflufenican_CONF21_octanol
H	-2.094035	-0.996876	0.852466
C	-2.802490	-0.612440	0.130503
C	-4.106638	-1.081592	0.063362
C	-4.582437	-2.170877	0.974370
C	-4.993112	-0.565651	-0.874999
C	-4.559284	0.409807	-1.757991
C	-3.254895	0.877191	-1.714998
H	-2.919878	1.624311	-2.422050
C	-2.390056	0.363439	-0.762447
O	-1.067607	0.725136	-0.713324
F	-3.662175	-2.542756	1.867268
F	-4.921957	-3.269058	0.282185
F	-5.671838	-1.807067	1.665229
H	-5.243333	0.807991	-2.495274
H	2.136210	3.798966	-0.195020
C	1.082472	3.548887	-0.212466
C	0.681425	2.252526	-0.482024
C	-0.696558	2.001364	-0.491189
N	-1.604778	2.912253	-0.254648
C	-1.202204	4.158608	-0.015875
H	-1.984764	4.886666	0.161748
C	0.125827	4.531020	0.015906
H	0.408564	5.554891	0.213828
H	-6.013729	-0.921601	-0.932141
C	1.655284	1.164043	-0.795417
O	1.610352	0.540806	-1.838105
N	2.566924	0.952928	0.183794
F	6.654928	-2.739972	0.327564
C	5.660313	-1.846521	0.264543
C	4.481638	-2.190881	-0.363810
H	4.357939	-3.170347	-0.805719
C	3.447397	-1.269287	-0.404302
H	2.516177	-1.555291	-0.868225
C	3.590056	-0.004664	0.159960
C	4.805245	0.292040	0.768871
F	4.962027	1.501611	1.321714
C	5.846628	-0.607248	0.844161
H	6.774369	-0.340996	1.334419
H	2.503667	1.536136	1.006253

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C2	1.082095
C2	C9	1.385569
C2	C3	1.387593
C3	C5	1.390163
C3	C4	1.497619
C4	F12	1.341788
C4	F11	1.335082
C4	F13	1.340313
C5	H24	1.082416
C5	C6	1.385424
C6	C7	1.386264
C6	H14	1.081693
C7	C9	1.385367
C7	H8	1.081826
C9	O10	1.371900
O10	C18	1.347509
H15	C16	1.083147
C16	C22	1.389931
C16	C17	1.383493
C17	C25	1.493791
C17	C18	1.400715
C18	N19	1.307874
N19	C20	1.331345
C20	C22	1.379626
C20	H21	1.083521
C22	H23	1.080475
C25	O26	1.215583
C25	N27	1.354441
N27	H39	1.010234
N27	C34	1.401553
F28	C29	1.338464
C29	C37	1.380749
C29	C30	1.379379
C30	H31	1.081637
C30	C32	1.385868
C32	C34	1.392126
C32	H33	1.078978
C34	C35	1.391219
C35	F36	1.339133
C35	C37	1.377993
C37	H38	1.082565

Solvation input


CPCM Dielectric	-0.03331019Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
O	1.6280
F	1.7300
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1490.02364678	Eh
Nuclear Repulsion	2466.35734568	Eh
Electronic Energy	-3956.38099247	Eh
One Electron Energy	-6947.35700562	Eh
Two Electron Energy	2990.97601315	Eh
Potential Energy	-2974.46709673	Eh
Kinetic Energy	1484.44344994	Eh
Virial Ratio	2.00375912
Dispersion correction	-0.017163712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.78575	-2.22981	0.55594
y	18.36196	-16.13440	2.22755
z	-9.02160	9.72844	0.70684
μ [Debye]			6.10598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.02364678	Eh
Final Single Point Energy	-1490.0408105
CPCM Dielectric	-0.03331019	Eh
Nuclear Repulsion	2466.35734568	Eh
Dispersion correction	-0.017163712	Eh

Report data

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