diflufenican_CONF48_octanol

Title:	diflufenican_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358179
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_CONF48_octanol
H	-1.963919	-1.210690	-0.759763
C	-2.600626	-0.698133	-0.049326
C	-3.848814	-1.200677	0.303941
C	-4.296088	-2.503628	-0.285088
C	-4.645664	-0.526443	1.217486
C	-4.182186	0.653580	1.783927
C	-2.940013	1.162810	1.448672
H	-2.584103	2.076907	1.905085
C	-2.160463	0.478808	0.526416
O	-0.891518	0.894593	0.205445
F	-3.770455	-3.548329	0.372587
F	-3.923067	-2.632754	-1.564290
F	-5.623153	-2.651058	-0.249195
H	-4.798715	1.182379	2.498323
H	1.861355	4.224409	-0.985776
C	0.854949	3.836537	-0.897624
C	0.657338	2.548439	-0.419887
C	-0.673452	2.124810	-0.308009
N	-1.703566	2.851300	-0.662414
C	-1.489014	4.071347	-1.142336
H	-2.369637	4.634442	-1.427447
C	-0.226991	4.616418	-1.273733
H	-0.092295	5.617396	-1.657664
H	-5.618951	-0.903423	1.499999
C	1.864292	1.765395	-0.020510
O	2.815192	2.322743	0.499303
N	1.867212	0.446706	-0.311699
F	6.169801	-2.785032	0.861254
C	5.119289	-2.006917	0.576696
C	3.909407	-2.258414	1.192121
H	3.805261	-3.073571	1.895362
C	2.838146	-1.429230	0.898866
H	1.883448	-1.595003	1.380961
C	2.963033	-0.381573	-0.003356
C	4.197656	-0.185361	-0.609270
F	4.332096	0.794776	-1.503504
C	5.291727	-0.977063	-0.327956
H	6.244878	-0.800699	-0.809969
H	1.052085	0.015327	-0.720996

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	1.082973
C2	C9	1.382177
C2	C3	1.391158
C3	C5	1.387129
C3	C4	1.498229
C4	F12	1.338722
C4	F13	1.335712
C4	F11	1.341725
C5	H24	1.081303
C5	C6	1.388568
C6	C7	1.383729
C6	H14	1.081711
C7	C9	1.387845
C7	H8	1.081923
C9	O10	1.373361
O10	C18	1.350786
H15	C16	1.082159
C16	C22	1.385737
C16	C17	1.387977
C17	C25	1.493117
C17	C18	1.401064
C18	N19	1.309399
N19	C20	1.328485
C20	C22	1.380967
C20	H21	1.083449
C22	H23	1.080511
C25	N27	1.350459
C25	O26	1.218628
N27	H39	1.008982
N27	C34	1.407816
F28	C29	1.337913
C29	C37	1.381568
C29	C30	1.380512
C30	H31	1.081608
C30	C32	1.386054
C32	H33	1.082287
C32	C34	1.388231
C34	C35	1.389217
C35	F36	1.333566
C35	C37	1.379464
C37	H38	1.082561

Solvation input


CPCM Dielectric	-0.03277245Eh
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	-1490.02451508	Eh
Nuclear Repulsion	2503.95770944	Eh
Electronic Energy	-3993.98222453	Eh
One Electron Energy	-7022.22528785	Eh
Two Electron Energy	3028.24306332	Eh
Potential Energy	-2974.47385288	Eh
Kinetic Energy	1484.44933780	Eh
Virial Ratio	2.00375572
Dispersion correction	-0.017775616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.44014	-1.70189	-1.26175
y	19.46485	-18.90172	0.56313
z	4.69153	-4.78831	-0.09677
μ [Debye]			3.52064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.02451508	Eh
Final Single Point Energy	-1490.0422907
CPCM Dielectric	-0.03277245	Eh
Nuclear Repulsion	2503.95770944	Eh
Dispersion correction	-0.017775616	Eh

Report data

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