diflufenican_CONF52_octanol

Title:	diflufenican_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358175
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_CONF52_octanol
H	-2.360949	-0.987319	-1.456057
C	-2.734862	-0.692456	-0.483302
C	-3.871000	-1.275738	0.070385
C	-4.609216	-2.313557	-0.717716
C	-4.336450	-0.871713	1.312720
C	-3.643427	0.105086	2.014809
C	-2.499961	0.678891	1.488500
H	-1.954722	1.423770	2.053894
C	-2.060036	0.275392	0.235738
O	-0.886084	0.753673	-0.295039
F	-5.402189	-1.758481	-1.645548
F	-5.389248	-3.079507	0.051533
F	-3.776939	-3.133324	-1.369763
H	-3.995706	0.414863	2.989385
H	1.765329	4.312662	-0.963786
C	0.774265	3.902091	-0.823042
C	0.622896	2.539522	-0.597275
C	-0.693249	2.084172	-0.442490
N	-1.748564	2.859931	-0.477562
C	-1.574971	4.163341	-0.661109
H	-2.472439	4.770446	-0.667364
C	-0.330962	4.736366	-0.842817
H	-0.228889	5.801153	-0.995356
H	-5.223693	-1.308449	1.749817
C	1.863668	1.704176	-0.581317
O	2.841270	2.044530	-1.225149
N	1.864758	0.607054	0.206856
F	6.143335	-2.842033	0.539600
C	5.103252	-2.005895	0.450268
C	3.910014	-2.469817	-0.066365
H	3.811974	-3.493745	-0.400691
C	2.847321	-1.585500	-0.158806
H	1.905125	-1.920628	-0.572900
C	2.962547	-0.270405	0.272309
C	4.181079	0.140279	0.797485
F	4.305681	1.389081	1.248623
C	5.267428	-0.705622	0.886779
H	6.207799	-0.361513	1.297866
H	1.014774	0.317180	0.666075

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	1.083055
C2	C3	1.391976
C2	C9	1.381716
C3	C5	1.386822
C3	C4	1.497710
C4	F13	1.337860
C4	F11	1.340816
C4	F12	1.336740
C5	C6	1.388289
C5	H24	1.081199
C6	C7	1.383390
C6	H14	1.081601
C7	C9	1.387717
C7	H8	1.082497
C9	O10	1.374278
O10	C18	1.352462
H15	C16	1.081936
C16	C22	1.384894
C16	C17	1.389416
C17	C25	1.495852
C17	C18	1.401264
C18	N19	1.310237
N19	C20	1.327668
C20	C22	1.381642
C20	H21	1.083543
C22	H23	1.080490
C25	N27	1.350887
C25	O26	1.219043
N27	H39	1.008653
N27	C34	1.406897
F28	C29	1.337490
C29	C37	1.381378
C29	C30	1.380562
C30	H31	1.081580
C30	C32	1.385597
C32	C34	1.388745
C32	H33	1.082367
C34	C35	1.388989
C35	F36	1.333626
C35	C37	1.379738
C37	H38	1.082451

Solvation input


CPCM Dielectric	-0.03293927Eh
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	-1490.02544899	Eh
Nuclear Repulsion	2503.07638533	Eh
Electronic Energy	-3993.10183432	Eh
One Electron Energy	-7020.32658276	Eh
Two Electron Energy	3027.22474844	Eh
Potential Energy	-2974.47424057	Eh
Kinetic Energy	1484.44879158	Eh
Virial Ratio	2.00375672
Dispersion correction	-0.017817420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.88519	-3.94875	-1.06355
y	16.90009	-16.27053	0.62956
z	4.83997	-3.19582	1.64415
μ [Debye]			5.22815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.02544899	Eh
Final Single Point Energy	-1490.04326641
CPCM Dielectric	-0.03293927	Eh
Nuclear Repulsion	2503.07638533	Eh
Dispersion correction	-0.017817420	Eh

Report data

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