Flucycloxuron_E_CONF275_water

Title:	Flucycloxuron_E_CONF275_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343898
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_CONF275_water
Cl	-5.431764	-1.618731	-5.633972
F	6.862188	2.797297	1.560808
F	6.075786	-1.736263	0.749917
O	-4.160632	1.228226	-0.157234
O	2.244481	-0.391795	2.926540
O	4.572888	1.634381	0.172749
N	-4.570068	0.317019	0.783026
N	2.110305	1.016422	1.130718
N	4.153897	0.211232	1.902044
C	-5.571307	-1.748475	1.225872
C	-6.755267	-2.622797	0.912622
C	-5.390558	-3.215496	0.936825
C	-5.084140	-0.732739	0.274241
C	-5.181968	-0.963974	-1.187326
C	-6.362819	-0.698146	-1.871031
C	-4.076395	-1.428652	-1.893022
C	-6.447056	-0.898887	-3.240948
C	-4.147324	-1.635776	-3.261340
C	-5.335429	-1.366358	-3.922843
C	-3.420169	2.275303	0.458164
C	-1.975816	1.920922	0.665286
C	-1.573782	1.050996	1.673703
C	-0.991761	2.450425	-0.163482
C	0.735634	1.260352	1.031640
C	-0.242066	0.711627	1.862164
C	0.341966	2.133307	0.016471
C	2.755933	0.252863	2.029769
C	6.415187	0.539213	1.163566
C	4.964443	0.850416	1.017093
C	7.329456	1.557596	1.399920
C	6.929002	-0.740295	1.005539
C	8.684809	1.330121	1.499389
C	8.278259	-1.014835	1.078467
C	9.149407	0.033395	1.332711
H	-5.461830	-1.450206	2.261468
H	-7.244213	-2.509775	-0.046332
H	-7.427669	-2.834677	1.733235
H	-5.109537	-3.844787	1.770717
H	-4.941966	-3.496142	-0.007973
H	-7.228881	-0.328173	-1.337337
H	-3.149486	-1.636677	-1.373948
H	-7.369585	-0.688740	-3.764590
H	-3.283987	-2.000009	-3.801170
H	-3.501263	3.122687	-0.223938
H	-3.895855	2.558577	1.400351
H	-2.309939	0.625425	2.343605
H	-1.266552	3.131272	-0.960099
H	0.011617	0.032660	2.658597
H	1.088532	2.567555	-0.638011
H	2.693008	1.508263	0.459730
H	4.593978	-0.376140	2.599959
H	9.361932	2.148473	1.701713
H	8.638008	-2.024829	0.937688
H	10.210273	-0.162894	1.400303

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	1.732321
F2	C30	1.334572
F3	C31	1.336141
O4	C20	1.422452
O4	N7	1.371869
O5	C27	1.217114
O6	C29	1.216895
N7	C13	1.274804
N8	C24	1.399657
N8	H50	1.015714
N8	C27	1.344675
N9	C29	1.359661
N9	C27	1.404404
N9	H51	1.012799
C10	H35	1.083240
C10	C11	1.504768
C10	C12	1.506111
C10	C13	1.474670
C11	H37	1.081861
C11	C12	1.488055
C11	H36	1.082328
C12	H39	1.082885
C12	H38	1.081830
C13	C14	1.482976
C14	C15	1.390153
C14	C16	1.391483
C15	C17	1.387107
C15	H40	1.082485
C16	H41	1.082531
C16	C18	1.385722
C17	C19	1.385361
C17	H42	1.081398
C18	C19	1.386278
C18	H43	1.081403
C20	C21	1.501546
C20	H45	1.092812
C20	H44	1.090825
C21	C22	1.391153
C21	C23	1.391256
C22	C25	1.387140
C22	H46	1.082500
C23	H47	1.083357
C23	C26	1.382669
C24	C26	1.395562
C24	C25	1.395266
C25	H48	1.076874
C26	H49	1.083641
C28	C29	1.490959
C28	C31	1.387847
C28	C30	1.388832
C30	C32	1.377904
C31	C33	1.378835
C32	H52	1.081263
C32	C34	1.387491
C33	C34	1.386479
C33	H53	1.081354
C34	H54	1.080988

Solvation input


CPCM Dielectric	-0.04871742Eh
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	-2014.65118665	Eh
Nuclear Repulsion	3291.33316865	Eh
Electronic Energy	-5305.98435530	Eh
One Electron Energy	-9302.81174697	Eh
Two Electron Energy	3996.82739167	Eh
Potential Energy	-4022.30474672	Eh
Kinetic Energy	2007.65356007	Eh
Virial Ratio	2.00348548
Dispersion correction	-0.025249834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.97990	31.23685	2.25695
y	-4.39104	3.79225	-0.59879
z	12.14635	-11.62209	0.52427
μ [Debye]			6.08295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65118665	Eh
Final Single Point Energy	-2014.67643648
CPCM Dielectric	-0.04871742	Eh
Nuclear Repulsion	3291.33316865	Eh
Dispersion correction	-0.025249834	Eh

Report data

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