diflufenican_CONF56_water

Title:	diflufenican_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358157
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_water
H	-2.301682	-0.432916	-1.078988
C	-2.561915	-0.716773	-0.067135
C	-3.702326	-1.453921	0.213571
C	-4.650915	-1.806820	-0.889206
C	-4.012294	-1.812853	1.522769
C	-3.167741	-1.432847	2.551965
C	-2.027957	-0.685752	2.288535
H	-1.368314	-0.381505	3.090651
C	-1.741679	-0.337644	0.981812
O	-0.571220	0.343539	0.723476
F	-4.073271	-1.791186	-2.094239
F	-5.673589	-0.938781	-0.939223
F	-5.185979	-3.022403	-0.726394
H	-3.400283	-1.714423	3.570315
H	1.411913	4.156449	-0.566049
C	0.515346	3.619459	-0.287979
C	0.591747	2.265931	0.015148
C	-0.615703	1.649098	0.378074
N	-1.770323	2.265926	0.435376
C	-1.816391	3.556459	0.118225
H	-2.791404	4.025188	0.168939
C	-0.701371	4.280931	-0.250107
H	-0.779576	5.329556	-0.496311
H	-4.901722	-2.385975	1.748687
C	1.942515	1.629106	-0.021516
O	2.946360	2.314692	0.111159
N	2.008142	0.298578	-0.238278
F	6.747567	-2.507206	-0.095093
C	5.593939	-1.829725	-0.126417
C	4.613268	-2.122701	0.800276
H	4.765794	-2.889928	1.546665
C	3.433950	-1.396194	0.759369
H	2.656078	-1.598632	1.483798
C	3.224334	-0.408687	-0.195186
C	4.234410	-0.171543	-1.118038
F	4.045051	0.741627	-2.072179
C	5.430471	-0.859557	-1.095675
H	6.203558	-0.651309	-1.823744
H	1.159584	-0.248328	-0.234953

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	1.082655
C2	C9	1.384491
C2	C3	1.386622
C3	C5	1.392448
C3	C4	1.496822
C4	F11	1.336421
C4	F12	1.342332
C4	F13	1.338074
C5	H24	1.081938
C5	C6	1.384528
C6	H14	1.081849
C6	C7	1.388040
C7	C9	1.382266
C7	H8	1.082167
C9	O10	1.378667
O10	C18	1.351209
H15	C16	1.081441
C16	C17	1.389158
C16	C22	1.385417
C17	C18	1.403615
C17	C25	1.493809
C18	N19	1.310308
N19	C20	1.329730
C20	H21	1.083019
C20	C22	1.379782
C22	H23	1.079975
C25	N27	1.349666
C25	O26	1.222839
N27	H39	1.009538
N27	C34	1.407552
F28	C29	1.338215
C29	C37	1.381090
C29	C30	1.380692
C30	H31	1.081202
C30	C32	1.385741
C32	H33	1.082064
C32	C34	1.389347
C34	C35	1.388577
C35	F36	1.334212
C35	C37	1.380009
C37	H38	1.082181

Solvation input


CPCM Dielectric	-0.03885826Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
O	1.5200
F	1.7300
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1490.01734068	Eh
Nuclear Repulsion	2508.86730953	Eh
Electronic Energy	-3998.88465020	Eh
One Electron Energy	-7032.08980310	Eh
Two Electron Energy	3033.20515290	Eh
Potential Energy	-2974.45781601	Eh
Kinetic Energy	1484.44047534	Eh
Virial Ratio	2.00375688
Dispersion correction	-0.017772023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.21923	-5.39246	-1.17323
y	10.57407	-11.14884	-0.57477
z	12.77592	-11.67443	1.10149
μ [Debye]			4.34350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.01734068	Eh
Final Single Point Energy	-1490.0351127
CPCM Dielectric	-0.03885826	Eh
Nuclear Repulsion	2508.86730953	Eh
Dispersion correction	-0.017772023	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License