fluometuron_CONF4_water

Title:	fluometuron_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402795
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H11F3N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
fluometuron_CONF4_water
F	-3.400363	-0.956064	-1.093572
F	-2.515578	-1.708867	0.713977
F	-3.952471	-0.112989	0.802934
O	1.865554	-1.570241	0.414216
N	1.887626	0.643220	-0.130324
N	3.852357	-0.532291	0.046545
C	0.528110	0.934733	-0.158441
C	-1.819560	0.421284	-0.036310
C	-0.495815	0.002911	0.018465
C	0.185928	2.270341	-0.391867
C	-2.158328	1.746396	-0.270654
C	2.502184	-0.557278	0.130171
C	-1.136308	2.666320	-0.447451
C	-2.915237	-0.589125	0.103214
C	4.625294	-1.717353	0.355088
C	4.603193	0.657238	-0.308523
H	-0.258464	-1.031590	0.197691
H	2.475279	1.441588	-0.309742
H	0.968177	3.007030	-0.531003
H	-3.188994	2.070495	-0.315614
H	-1.371698	3.705879	-0.629629
H	3.977806	-2.537328	0.645020
H	5.314281	-1.521096	1.177858
H	5.208812	-2.033859	-0.510615
H	4.313769	1.054093	-1.283087
H	5.655964	0.397910	-0.374874
H	4.513428	1.447833	0.439986

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C14	1.342493
F2	C14	1.336630
F3	C14	1.338719
O4	C12	1.229664
N5	H18	1.007432
N5	C12	1.373585
N5	C7	1.390703
N6	C16	1.450795
N6	C15	1.448103
N6	C12	1.352991
C7	C10	1.398365
C7	C9	1.395711
C8	C11	1.387661
C8	C14	1.496964
C8	C9	1.389366
C9	H17	1.076406
C10	H19	1.083505
C10	C13	1.381375
C11	H20	1.081357
C11	C13	1.386377
C13	H21	1.081333
C15	H24	1.090922
C15	H23	1.090949
C15	H22	1.084279
C16	H27	1.092412
C16	H25	1.091346
C16	H26	1.086269

Solvation input


CPCM Dielectric	-0.03268989Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-872.10366923	Eh
Nuclear Repulsion	1123.36820587	Eh
Electronic Energy	-1995.47187510	Eh
One Electron Energy	-3426.94983367	Eh
Two Electron Energy	1431.47795857	Eh
Potential Energy	-1740.86602016	Eh
Kinetic Energy	868.76235093	Eh
Virial Ratio	2.00384607
Dispersion correction	-0.009637163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.17996	-32.07240	3.10755
y	8.18785	-5.50991	2.67794
z	-1.78507	1.14567	-0.63940
μ [Debye]			10.55293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-872.10366923	Eh
Final Single Point Energy	-872.11330639
CPCM Dielectric	-0.03268989	Eh
Nuclear Repulsion	1123.36820587	Eh
Dispersion correction	-0.009637163	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License