Flucycloxuron_Z_CONF131_water

Title:	Flucycloxuron_Z_CONF131_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343709
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C25H20ClF2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Flucycloxuron_Z_CONF131_water
Cl	6.796423	4.448117	1.190403
F	-7.199737	-1.114982	1.374897
F	-5.627105	2.462414	-1.177923
O	3.792580	-2.858704	0.173371
O	-2.613912	-0.843319	-2.137352
O	-4.530947	0.005913	1.431709
N	4.149425	-1.589103	0.532150
N	-2.327059	-0.895809	0.131119
N	-4.310677	-0.155542	-0.831681
C	5.487257	-1.743810	-1.498974
C	4.586287	-1.873540	-2.696593
C	5.784597	-0.983974	-2.752771
C	4.971212	-1.056203	-0.286876
C	5.408010	0.311132	0.055469
C	4.534405	1.213878	0.660631
C	6.717831	0.714896	-0.198061
C	4.954508	2.486065	1.010053
C	7.154384	1.981199	0.155232
C	6.265310	2.858465	0.756195
C	2.759740	-3.329376	1.019452
C	1.442910	-2.655307	0.757243
C	0.582396	-2.347505	1.804364
C	1.034490	-2.347593	-0.534931
C	-1.058302	-1.472316	0.264743
C	-0.652134	-1.771086	1.565673
C	-0.193628	-1.757535	-0.791402
C	-3.010693	-0.658632	-1.001342
C	-6.369216	0.649585	0.093592
C	-4.982989	0.147624	0.310428
C	-7.446988	-0.009413	0.669647
C	-6.650656	1.795017	-0.636837
C	-8.747766	0.418312	0.514164
C	-7.932731	2.272369	-0.806434
C	-8.977998	1.567785	-0.228231
H	6.115154	-2.605163	-1.293474
H	3.612566	-1.401718	-2.647571
H	4.603483	-2.810789	-3.236915
H	6.638546	-1.300496	-3.336876
H	5.614837	0.085323	-2.755335
H	3.508023	0.929387	0.849649
H	7.416384	0.033648	-0.666000
H	4.263037	3.179301	1.469215
H	8.176648	2.276200	-0.038218
H	2.693134	-4.398052	0.804807
H	3.041829	-3.223780	2.071055
H	0.875044	-2.561477	2.825391
H	1.679919	-2.566969	-1.376751
H	-1.307640	-1.546222	2.398631
H	-0.456740	-1.530841	-1.810701
H	-2.818342	-0.703367	0.998971
H	-4.800038	-0.036506	-1.710238
H	-9.561905	-0.135291	0.961424
H	-8.108277	3.174745	-1.375771
H	-9.991338	1.921398	-0.357737

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.731361
F2	C30	1.334464
F3	C31	1.336357
O4	N7	1.366729
O4	C20	1.415678
O5	C27	1.217400
O6	C29	1.217249
N7	C13	1.276761
N8	C24	1.399986
N8	C27	1.343903
N8	H50	1.015657
N9	H51	1.012673
N9	C29	1.359532
N9	C27	1.404223
C10	C12	1.495917
C10	H35	1.085548
C10	C11	1.504283
C10	C13	1.486031
C11	C12	1.493463
C11	H37	1.081979
C11	H36	1.083121
C12	H39	1.082692
C12	H38	1.081940
C13	C14	1.475669
C14	C15	1.394402
C14	C16	1.393892
C15	C17	1.384573
C15	H40	1.081722
C16	C18	1.385250
C16	H41	1.082147
C17	C19	1.386120
C17	H42	1.081452
C18	H43	1.081421
C18	C19	1.386075
C20	C21	1.502386
C20	H45	1.093889
C20	H44	1.092052
C21	C22	1.389852
C21	C23	1.389679
C22	C25	1.383220
C22	H46	1.083477
C23	C26	1.386441
C23	H47	1.083220
C24	C25	1.395226
C24	C26	1.394437
C25	H48	1.083546
C26	H49	1.076842
C28	C29	1.490170
C28	C30	1.388420
C28	C31	1.387353
C30	C32	1.378095
C31	C33	1.378530
C32	C34	1.387604
C32	H52	1.081360
C33	C34	1.386845
C33	H53	1.081316
C34	H54	1.081051

Solvation input


CPCM Dielectric	-0.04808627Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2014.65229149	Eh
Nuclear Repulsion	3293.75418824	Eh
Electronic Energy	-5308.40647973	Eh
One Electron Energy	-9307.58239370	Eh
Two Electron Energy	3999.17591397	Eh
Potential Energy	-4022.31463191	Eh
Kinetic Energy	2007.66234042	Eh
Virial Ratio	2.00348164
Dispersion correction	-0.025489552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.64338	-24.90693	-2.26355
y	-19.90802	19.79944	-0.10858
z	-9.67526	9.10238	-0.57288
μ [Debye]			5.94130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65229149	Eh
Final Single Point Energy	-2014.67778104
CPCM Dielectric	-0.04808627	Eh
Nuclear Repulsion	3293.75418824	Eh
Dispersion correction	-0.025489552	Eh

Report data

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