diflufenican_CONF56_octanol

Title:	diflufenican_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358172
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_CONF56_octanol
H	-2.379367	-0.366852	-1.074638
C	-2.604246	-0.686320	-0.065538
C	-3.739100	-1.427695	0.225637
C	-4.724344	-1.734728	-0.859592
C	-4.005317	-1.832732	1.529894
C	-3.123873	-1.494282	2.542123
C	-1.989172	-0.744182	2.267849
H	-1.299808	-0.472841	3.056909
C	-1.744276	-0.350884	0.966458
O	-0.576973	0.327525	0.699239
F	-4.169543	-1.720949	-2.075673
F	-5.718086	-0.834752	-0.878516
F	-5.293808	-2.933256	-0.701786
H	-3.322709	-1.811153	3.556652
H	1.411836	4.142817	-0.571355
C	0.511936	3.604076	-0.306274
C	0.590958	2.251319	0.001164
C	-0.618054	1.631089	0.349781
N	-1.775064	2.243711	0.388652
C	-1.825898	3.531341	0.068266
H	-2.804426	3.995364	0.103943
C	-0.708068	4.260089	-0.287583
H	-0.786968	5.308176	-0.537775
H	-4.888922	-2.410570	1.765846
C	1.946982	1.621487	-0.009019
O	2.941394	2.307845	0.154338
N	2.021537	0.291383	-0.237277
F	6.780212	-2.477950	-0.056158
C	5.621454	-1.809763	-0.096693
C	4.634863	-2.113194	0.820336
H	4.788648	-2.880879	1.566524
C	3.449892	-1.396149	0.770509
H	2.667745	-1.603762	1.489419
C	3.240262	-0.409738	-0.185137
C	4.257245	-0.160796	-1.097800
F	4.067180	0.751949	-2.051138
C	5.459071	-0.838250	-1.065100
H	6.238267	-0.620852	-1.784268
H	1.175748	-0.255954	-0.290855

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	1.082087
C2	C9	1.384587
C2	C3	1.386475
C3	C5	1.391407
C3	C4	1.497564
C4	F11	1.336730
C4	F12	1.340835
C4	F13	1.336286
C5	H24	1.081817
C5	C6	1.384232
C6	C7	1.387596
C6	H14	1.081301
C7	C9	1.381404
C7	H8	1.082342
C9	O10	1.376314
O10	C18	1.350218
H15	C16	1.081818
C16	C17	1.389501
C16	C22	1.385320
C17	C18	1.402829
C17	C25	1.495190
C18	N19	1.309767
N19	C20	1.327864
C20	H21	1.083562
C20	C22	1.381031
C22	H23	1.080420
C25	N27	1.351605
C25	O26	1.219274
N27	H39	1.008864
N27	C34	1.406975
F28	C29	1.338222
C29	C37	1.381310
C29	C30	1.380715
C30	H31	1.081567
C30	C32	1.385927
C32	H33	1.082446
C32	C34	1.389320
C34	C35	1.388949
C35	F36	1.333447
C35	C37	1.380000
C37	H38	1.082410

Solvation input


CPCM Dielectric	-0.03205824Eh
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	-1490.02573119	Eh
Nuclear Repulsion	2508.18942796	Eh
Electronic Energy	-3998.21515915	Eh
One Electron Energy	-7030.70544431	Eh
Two Electron Energy	3032.49028516	Eh
Potential Energy	-2974.48978211	Eh
Kinetic Energy	1484.46405091	Eh
Virial Ratio	2.00374659
Dispersion correction	-0.017772958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.57936	-5.60586	-1.02650
y	10.06135	-10.58171	-0.52036
z	12.46664	-11.47754	0.98911
μ [Debye]			3.85718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.02573119	Eh
Final Single Point Energy	-1490.04350415
CPCM Dielectric	-0.03205824	Eh
Nuclear Repulsion	2508.18942796	Eh
Dispersion correction	-0.017772958	Eh

Report data

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