Flucycloxuron_E_CONF291_water

Title:	Flucycloxuron_E_CONF291_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343889
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_E_CONF291_water
Cl	-6.415249	-1.452322	-5.264677
F	6.303032	0.479973	3.715818
F	6.455921	-0.109087	-0.915617
O	-4.145625	1.070815	0.028293
O	3.002717	2.881176	-0.373672
O	4.107374	-0.314118	2.005433
N	-4.173821	0.036058	0.929424
N	2.142504	1.179330	0.876465
N	4.441282	1.450421	0.601714
C	-4.730016	-2.198130	1.346632
C	-5.849838	-3.198360	1.242847
C	-4.473922	-3.591465	0.835835
C	-4.649474	-1.039661	0.438076
C	-5.094243	-1.161260	-0.971728
C	-6.431578	-0.984580	-1.308365
C	-4.168582	-1.428765	-1.975178
C	-6.846043	-1.076741	-2.628611
C	-4.569202	-1.524641	-3.298553
C	-5.907444	-1.344042	-3.611904
C	-3.465065	2.184981	0.594417
C	-1.983201	1.964477	0.673481
C	-1.389115	1.466982	1.828698
C	-1.173809	2.200424	-0.433180
C	0.775395	1.481030	0.770776
C	-0.025888	1.231348	1.881933
C	0.191241	1.962281	-0.398140
C	3.139985	1.895329	0.326745
C	6.328309	0.194496	1.399364
C	4.853055	0.404288	1.366519
C	7.000259	0.192017	2.614815
C	7.078794	-0.086710	0.266391
C	8.349549	-0.066635	2.717430
C	8.428623	-0.364104	0.319542
C	9.055022	-0.349560	1.556582
H	-4.374348	-1.983117	2.347013
H	-6.592061	-3.064287	0.466586
H	-6.244084	-3.579491	2.175436
H	-3.907627	-4.249476	1.481392
H	-4.272939	-3.718743	-0.220522
H	-7.162299	-0.769937	-0.539165
H	-3.123899	-1.566421	-1.727067
H	-7.888080	-0.936973	-2.881524
H	-3.843119	-1.733745	-4.072173
H	-3.694553	3.016299	-0.073021
H	-3.878594	2.419273	1.578832
H	-1.992582	1.271284	2.706094
H	-1.613825	2.576290	-1.349193
H	0.421482	0.853545	2.793196
H	0.779558	2.133804	-1.286989
H	2.401687	0.461227	1.544605
H	5.155195	2.019491	0.163426
H	8.838088	-0.047902	3.681931
H	8.975338	-0.590446	-0.585569
H	10.113198	-0.561990	1.617714

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	1.732411
F2	C30	1.334635
F3	C31	1.336269
O4	C20	1.423033
O4	N7	1.372426
O5	C27	1.217095
O6	C29	1.216700
N7	C13	1.274692
N8	C24	1.403987
N8	C27	1.345294
N8	H50	1.014524
N9	H51	1.012723
N9	C27	1.402471
N9	C29	1.359735
C10	C12	1.505948
C10	C11	1.505069
C10	H35	1.083279
C10	C13	1.474453
C11	H36	1.082336
C11	C12	1.487728
C11	H37	1.081856
C12	H38	1.081856
C12	H39	1.082813
C13	C14	1.483291
C14	C15	1.390326
C14	C16	1.391157
C15	C17	1.386840
C15	H40	1.082448
C16	H41	1.082530
C16	C18	1.386005
C17	C19	1.385382
C17	H42	1.081361
C18	C19	1.386253
C18	H43	1.081392
C20	C21	1.500265
C20	H45	1.093148
C20	H44	1.090517
C21	C22	1.391030
C21	C23	1.391217
C22	C25	1.384466
C22	H46	1.082725
C23	H47	1.083499
C23	C26	1.386110
C24	C25	1.392503
C24	C26	1.392553
C25	H48	1.083178
C26	H49	1.079625
C28	C31	1.387780
C28	C29	1.490458
C28	C30	1.388828
C30	C32	1.377684
C31	C33	1.379062
C32	H52	1.081334
C32	C34	1.387554
C33	H53	1.081367
C33	C34	1.386671
C34	H54	1.081018

Solvation input


CPCM Dielectric	-0.05120108Eh
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	-2014.65222099	Eh
Nuclear Repulsion	3295.15351630	Eh
Electronic Energy	-5309.80573729	Eh
One Electron Energy	-9310.54498496	Eh
Two Electron Energy	4000.73924767	Eh
Potential Energy	-4022.31403295	Eh
Kinetic Energy	2007.66181196	Eh
Virial Ratio	2.00348187
Dispersion correction	-0.025363219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.93942	26.19676	2.25734
y	-6.01194	4.82660	-1.18534
z	11.80091	-10.80224	0.99867
μ [Debye]			6.96004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65222099	Eh
Final Single Point Energy	-2014.67758421
CPCM Dielectric	-0.05120108	Eh
Nuclear Repulsion	3295.1535163	Eh
Dispersion correction	-0.025363219	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License