Flucycloxuron_E_CONF123_water

Title:	Flucycloxuron_E_CONF123_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343939
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_CONF123_water
Cl	-4.747377	-2.543376	-5.685623
F	5.660673	-2.059103	1.086792
F	6.291886	2.560329	1.355161
O	-4.467108	1.286754	-0.478586
O	2.185128	2.136155	3.190737
O	3.885803	0.031337	0.056298
N	-4.663146	0.342726	0.501711
N	1.700533	1.209936	1.157863
N	3.837060	1.096017	2.071404
C	-4.972212	-1.936475	1.038901
C	-3.743341	-2.445605	1.754526
C	-4.798468	-1.706005	2.505875
C	-4.816745	-0.840725	0.054617
C	-4.806666	-1.228045	-1.374571
C	-5.658081	-0.638335	-2.306751
C	-3.941995	-2.235422	-1.796683
C	-5.649058	-1.044977	-3.631173
C	-3.911128	-2.639798	-3.122007
C	-4.768666	-2.038935	-4.029260
C	-3.778846	2.395478	0.068013
C	-2.347282	2.073900	0.395455
C	-1.734160	2.605159	1.520430
C	-1.588220	1.253139	-0.435692
C	0.349178	1.532792	0.982684
C	-0.401108	2.352983	1.821664
C	-0.265446	0.983791	-0.145804
C	2.504679	1.525861	2.186864
C	5.922106	0.257283	1.231102
C	4.454955	0.447054	1.048737
C	6.481332	-1.013594	1.201748
C	6.799921	1.324625	1.358787
C	7.837509	-1.231526	1.313119
C	8.164428	1.158527	1.462678
C	8.672894	-0.131332	1.442348
H	-5.687991	-2.694531	0.741957
H	-2.809583	-1.934011	1.557386
H	-3.653349	-3.514740	1.894402
H	-5.443389	-2.269688	3.166901
H	-4.577290	-0.702853	2.843060
H	-6.356978	0.129681	-2.004172
H	-3.274456	-2.710815	-1.089814
H	-6.322625	-0.586869	-4.342388
H	-3.226789	-3.415764	-3.436320
H	-3.832669	3.164567	-0.705653
H	-4.297909	2.779884	0.951416
H	-2.303731	3.237822	2.190939
H	-2.025900	0.811865	-1.322664
H	0.024240	2.798377	2.705480
H	0.304467	0.341216	-0.806677
H	2.121661	0.666428	0.410449
H	4.401255	1.348930	2.873370
H	8.231002	-2.238598	1.300435
H	8.813926	2.018369	1.552334
H	9.739986	-0.282498	1.526387

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	1.731604
F2	C30	1.334086
F3	C31	1.336068
O4	C20	1.414830
O4	N7	1.374992
O5	C27	1.217511
O6	C29	1.217247
N7	C13	1.274379
N8	C24	1.400387
N8	C27	1.343615
N8	H50	1.015568
N9	C29	1.359704
N9	C27	1.404755
N9	H51	1.012635
C10	H35	1.084050
C10	C11	1.510449
C10	C12	1.495097
C10	C13	1.481099
C11	H36	1.082819
C11	H37	1.081995
C11	C12	1.491585
C12	H38	1.081951
C12	H39	1.081169
C13	C14	1.480776
C14	C15	1.393422
C14	C16	1.393070
C15	C17	1.385472
C15	H40	1.081601
C16	C18	1.385986
C16	H41	1.082253
C17	H42	1.081380
C17	C19	1.386188
C18	H43	1.081312
C18	C19	1.385466
C20	C21	1.503332
C20	H45	1.094347
C20	H44	1.092224
C21	C22	1.386984
C21	C23	1.393065
C22	C25	1.389735
C22	H46	1.083631
C23	H47	1.083054
C23	C26	1.380693
C24	C25	1.392670
C24	C26	1.397373
C25	H48	1.077231
C26	H49	1.083723
C28	C30	1.388785
C28	C29	1.490571
C28	C31	1.387833
C30	C32	1.378083
C31	C33	1.378500
C32	H52	1.081292
C32	C34	1.387442
C33	H53	1.081302
C33	C34	1.386610
C34	H54	1.081018

Solvation input


CPCM Dielectric	-0.04757393Eh
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	-2014.65085342	Eh
Nuclear Repulsion	3343.05434206	Eh
Electronic Energy	-5357.70519547	Eh
One Electron Energy	-9406.03959556	Eh
Two Electron Energy	4048.33440009	Eh
Potential Energy	-4022.29532809	Eh
Kinetic Energy	2007.64447467	Eh
Virial Ratio	2.00348985
Dispersion correction	-0.026029960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.74280	26.19721	2.45441
y	0.34487	-1.20175	-0.85688
z	14.62279	-14.12782	0.49497
μ [Debye]			6.72659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65085342	Eh
Final Single Point Energy	-2014.67688338
CPCM Dielectric	-0.04757393	Eh
Nuclear Repulsion	3343.05434206	Eh
Dispersion correction	-0.026029960	Eh

Report data

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