diflufenican_CONF48_water

Title:	diflufenican_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358158
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_water
H	-2.108364	-1.026985	-0.970457
C	-2.637643	-0.621896	-0.118115
C	-3.867677	-1.125095	0.290871
C	-4.468857	-2.289391	-0.432928
C	-4.519128	-0.585070	1.391062
C	-3.932900	0.462965	2.085717
C	-2.706974	0.973455	1.692183
H	-2.248114	1.785959	2.240264
C	-2.074679	0.422437	0.590263
O	-0.820518	0.857758	0.221114
F	-4.102485	-3.457918	0.116377
F	-4.096553	-2.338721	-1.715664
F	-5.805811	-2.259587	-0.415071
H	-4.437134	0.883850	2.944202
H	1.762925	4.233371	-1.197481
C	0.777366	3.804779	-1.071721
C	0.637306	2.540529	-0.520354
C	-0.671243	2.066101	-0.364448
N	-1.740318	2.724890	-0.739314
C	-1.578487	3.922405	-1.295962
H	-2.481658	4.433255	-1.605362
C	-0.344083	4.510880	-1.479670
H	-0.259877	5.489801	-1.928097
H	-5.475300	-0.968130	1.720312
C	1.867848	1.819839	-0.080881
O	2.761189	2.414749	0.502499
N	1.950548	0.514988	-0.409091
F	6.086498	-2.809955	1.060012
C	5.083477	-1.995571	0.715111
C	3.807090	-2.279257	1.157031
H	3.613671	-3.142808	1.778064
C	2.781928	-1.422221	0.793087
H	1.774369	-1.619174	1.134211
C	3.016408	-0.312528	-0.008565
C	4.317372	-0.079849	-0.434441
F	4.566612	0.960377	-1.231524
C	5.367605	-0.900730	-0.077058
H	6.372837	-0.697442	-0.422781
H	1.157191	0.061543	-0.837834

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	1.081998
C2	C9	1.381796
C2	C3	1.390490
C3	C5	1.387961
C3	C4	1.496959
C4	F12	1.336583
C4	F13	1.337405
C4	F11	1.342170
C5	H24	1.081391
C5	C6	1.387295
C6	C7	1.385050
C6	H14	1.080922
C7	C9	1.384791
C7	H8	1.082177
C9	O10	1.377931
O10	C18	1.351021
H15	C16	1.082050
C16	C22	1.386596
C16	C17	1.386344
C17	C25	1.492235
C17	C18	1.400603
C18	N19	1.310515
N19	C20	1.330447
C20	C22	1.379784
C20	H21	1.082781
C22	H23	1.080030
C25	N27	1.348035
C25	O26	1.221601
N27	H39	1.009380
N27	C34	1.407573
F28	C29	1.337247
C29	C37	1.380919
C29	C30	1.380194
C30	C32	1.384891
C30	H31	1.081117
C32	H33	1.081818
C32	C34	1.388901
C34	C35	1.388531
C35	F36	1.333991
C35	C37	1.380057
C37	H38	1.082285

Solvation input


CPCM Dielectric	-0.04077441Eh
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	-1490.01639410	Eh
Nuclear Repulsion	2504.07277742	Eh
Electronic Energy	-3994.08917152	Eh
One Electron Energy	-7022.50197061	Eh
Two Electron Energy	3028.41279909	Eh
Potential Energy	-2974.47423700	Eh
Kinetic Energy	1484.45784290	Eh
Virial Ratio	2.00374450
Dispersion correction	-0.017865744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.26609	-2.49405	-1.22796
y	17.71526	-17.47971	0.23555
z	4.84115	-5.03736	-0.19621
μ [Debye]			3.21703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.0163941	Eh
Final Single Point Energy	-1490.03425984
CPCM Dielectric	-0.04077441	Eh
Nuclear Repulsion	2504.07277742	Eh
Dispersion correction	-0.017865744	Eh

Report data

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