diflufenican_CONF50_octanol

Title:	diflufenican_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358177
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_CONF50_octanol
H	-2.896074	0.422097	0.927696
C	-2.856357	-0.441796	0.279234
C	-3.930426	-1.315889	0.188410
C	-5.195572	-0.985703	0.918507
C	-3.866138	-2.445154	-0.619656
C	-2.711661	-2.694514	-1.343165
C	-1.638840	-1.818444	-1.283428
H	-0.739441	-2.008719	-1.855471
C	-1.720624	-0.699068	-0.472660
O	-0.597173	0.082744	-0.387553
F	-4.967418	-0.304985	2.046480
F	-5.894508	-2.075801	1.251310
F	-6.004187	-0.222679	0.166435
H	-2.647525	-3.575382	-1.967465
H	1.320932	4.111338	0.010403
C	0.453701	3.514660	-0.239655
C	0.537125	2.129872	-0.187186
C	-0.638213	1.428636	-0.493995
N	-1.754443	1.999511	-0.870060
C	-1.801846	3.325121	-0.939582
H	-2.743715	3.754257	-1.260372
C	-0.727205	4.131658	-0.620777
H	-0.807585	5.207763	-0.673431
H	-4.698192	-3.132371	-0.691277
C	1.845110	1.530572	0.218481
O	2.588816	2.127637	0.977239
N	2.174636	0.344603	-0.338951
F	6.828340	-2.386587	0.759679
C	5.697078	-1.721958	0.497918
C	4.486871	-2.314556	0.798195
H	4.447759	-3.301639	1.238484
C	3.326055	-1.606145	0.534195
H	2.365366	-2.043633	0.773335
C	3.365025	-0.339710	-0.035039
C	4.608376	0.202342	-0.334880
F	4.670606	1.398814	-0.919714
C	5.786685	-0.465046	-0.068438
H	6.743415	-0.019906	-0.310611
H	1.502245	-0.143790	-0.911202

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	1.080922
C2	C9	1.386154
C2	C3	1.387772
C3	C5	1.390087
C3	C4	1.497551
C4	F12	1.337005
C4	F13	1.342265
C4	F11	1.337069
C5	H24	1.081532
C5	C6	1.385086
C6	C7	1.386366
C6	H14	1.081569
C7	C9	1.384571
C7	H8	1.082754
C9	O10	1.371355
O10	C18	1.350718
H15	C16	1.081963
C16	C17	1.388290
C16	C22	1.385814
C17	C18	1.402599
C17	C25	1.494841
C18	N19	1.308928
N19	C20	1.328278
C20	C22	1.380939
C20	H21	1.083596
C22	H23	1.080387
C25	O26	1.218728
C25	N27	1.351237
N27	H39	1.009014
N27	C34	1.406298
F28	C29	1.337910
C29	C37	1.381527
C29	C30	1.380558
C30	C32	1.385293
C30	H31	1.081535
C32	H33	1.082362
C32	C34	1.389030
C34	C35	1.389117
C35	F36	1.333210
C35	C37	1.380149
C37	H38	1.082649

Solvation input


CPCM Dielectric	-0.03261488Eh
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	-1490.02411822	Eh
Nuclear Repulsion	2505.26761294	Eh
Electronic Energy	-3995.29173116	Eh
One Electron Energy	-7024.78598261	Eh
Two Electron Energy	3029.49425145	Eh
Potential Energy	-2974.47726853	Eh
Kinetic Energy	1484.45315031	Eh
Virial Ratio	2.00375288
Dispersion correction	-0.017853929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.76766	-7.15121	-0.38354
y	2.80134	-3.81320	-1.01186
z	-7.66236	6.08004	-1.58232
μ [Debye]			4.87251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.02411822	Eh
Final Single Point Energy	-1490.04197214
CPCM Dielectric	-0.03261488	Eh
Nuclear Repulsion	2505.26761294	Eh
Dispersion correction	-0.017853929	Eh

Report data

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