Flucycloxuron_E_CONF384_water

Title:	Flucycloxuron_E_CONF384_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343830
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_CONF384_water
Cl	-2.993342	-4.212376	-3.633485
F	6.197681	-0.998910	2.231421
F	6.466752	2.648795	-0.670669
O	-4.223199	0.565643	0.252159
O	2.685710	3.617147	1.610446
O	4.128697	-0.078869	0.445330
N	-5.551887	0.419426	0.561381
N	2.016229	1.559267	0.874040
N	4.264855	2.076492	1.170976
C	-7.506120	-0.837965	0.281336
C	-8.422529	-1.455521	-0.740564
C	-8.014238	-2.246381	0.451565
C	-6.083316	-0.588340	-0.011824
C	-5.332223	-1.496471	-0.912007
C	-4.555400	-2.522151	-0.382816
C	-5.376100	-1.316628	-2.290038
C	-3.834412	-3.363454	-1.215666
C	-4.659518	-2.151076	-3.134699
C	-3.894203	-3.167427	-2.586519
C	-3.692100	1.688889	0.924710
C	-2.193742	1.651105	0.846623
C	-1.472307	0.505858	0.525691
C	-1.479989	2.801383	1.161892
C	0.620522	1.671434	0.874974
C	-0.088009	0.519519	0.535312
C	-0.094566	2.827711	1.184861
C	2.922218	2.482989	1.235737
C	6.280137	0.825951	0.777339
C	4.791743	0.888719	0.772356
C	6.934178	-0.177504	1.480839
C	7.072550	1.685383	0.029356
C	8.303240	-0.330417	1.456095
C	8.444653	1.567442	-0.034685
C	9.050564	0.549266	0.685811
H	-7.948237	-0.091413	0.929831
H	-8.010571	-1.734642	-1.701728
H	-9.430020	-1.063703	-0.783354
H	-8.735310	-2.409268	1.241422
H	-7.315933	-3.061270	0.307707
H	-4.509508	-2.672104	0.688225
H	-5.971230	-0.518913	-2.715731
H	-3.233740	-4.158960	-0.796485
H	-4.700366	-2.005049	-4.205381
H	-4.069112	2.618497	0.483846
H	-4.004172	1.680644	1.974416
H	-1.973399	-0.416613	0.264465
H	-2.015433	3.711755	1.405067
H	0.451863	-0.385348	0.281124
H	0.401887	3.748518	1.440692
H	2.384628	0.652590	0.602201
H	4.908239	2.799830	1.467428
H	8.774977	-1.120051	2.024602
H	9.024083	2.252490	-0.638283
H	10.125454	0.440056	0.648500

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	1.731937
F2	C30	1.334357
F3	C31	1.336110
O4	C20	1.412824
O4	N7	1.372009
O5	C27	1.217644
O6	C29	1.217704
N7	C13	1.275372
N8	C24	1.400207
N8	C27	1.343467
N8	H50	1.015715
N9	H51	1.012445
N9	C27	1.404318
N9	C29	1.359159
C10	C11	1.505145
C10	C13	1.473983
C10	H35	1.083214
C10	C12	1.506917
C11	H37	1.081846
C11	C12	1.487727
C11	H36	1.082337
C12	H38	1.081828
C12	H39	1.082760
C13	C14	1.482961
C14	C15	1.391228
C14	C16	1.390409
C15	H40	1.082461
C15	C17	1.386093
C16	H41	1.082471
C16	C18	1.386811
C17	C19	1.386088
C17	H42	1.081365
C18	C19	1.385344
C18	H43	1.081366
C20	H44	1.095751
C20	C21	1.500867
C20	H45	1.095144
C21	C23	1.389956
C21	C22	1.391063
C22	H46	1.081797
C22	C25	1.384399
C23	C26	1.385863
C23	H47	1.083795
C24	C26	1.394402
C24	C25	1.394380
C25	H48	1.083908
C26	H49	1.076940
C28	C30	1.389102
C28	C29	1.489725
C28	C31	1.387811
C30	C32	1.377797
C31	C33	1.378651
C32	C34	1.387686
C32	H52	1.081322
C33	H53	1.081370
C33	C34	1.386696
C34	H54	1.081068

Solvation input


CPCM Dielectric	-0.04845720Eh
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	-2014.65131210	Eh
Nuclear Repulsion	3283.61220295	Eh
Electronic Energy	-5298.26351505	Eh
One Electron Energy	-9287.20307079	Eh
Two Electron Energy	3988.93955574	Eh
Potential Energy	-4022.30203822	Eh
Kinetic Energy	2007.65072612	Eh
Virial Ratio	2.00348695
Dispersion correction	-0.025135777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.38553	42.78452	1.39899
y	2.48992	-3.04318	-0.55326
z	6.21041	-6.03349	0.17692
μ [Debye]			3.85027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.6513121	Eh
Final Single Point Energy	-2014.67644788
CPCM Dielectric	-0.0484572	Eh
Nuclear Repulsion	3283.61220295	Eh
Dispersion correction	-0.025135777	Eh

Report data

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