Flucycloxuron_E_CONF282_water

Title:	Flucycloxuron_E_CONF282_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343895
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_CONF282_water
Cl	-5.306789	-2.433361	-5.266048
F	6.328671	1.537250	3.163300
F	6.218165	-0.385029	-1.089074
O	-4.221659	1.286378	-0.317064
O	1.977193	0.067820	2.778562
O	4.483717	1.743045	-0.054156
N	-4.457024	0.479057	0.768268
N	1.984987	1.456373	0.966338
N	3.939821	0.462075	1.751089
C	-5.164401	-1.615217	1.542851
C	-6.274119	-2.626883	1.425800
C	-4.859241	-3.084971	1.419084
C	-4.852320	-0.687845	0.439917
C	-4.979390	-1.132298	-0.969665
C	-6.205672	-1.091540	-1.623005
C	-3.853828	-1.571613	-1.659860
C	-6.314711	-1.492279	-2.946706
C	-3.948702	-1.976316	-2.981595
C	-5.182057	-1.930741	-3.612908
C	-3.558566	2.476942	0.091036
C	-2.100592	2.245292	0.356003
C	-1.182506	2.251527	-0.690695
C	-1.631913	1.976285	1.636667
C	0.611008	1.696604	0.821104
C	0.154790	1.982257	-0.465505
C	-0.292246	1.710149	1.881012
C	2.555009	0.646473	1.877099
C	6.226232	0.581602	1.035644
C	4.806751	0.996810	0.850736
C	6.951789	0.882550	2.178709
C	6.900944	-0.074689	0.015233
C	8.282664	0.552149	2.322499
C	8.227939	-0.432377	0.114378
C	8.911207	-0.109872	1.278370
H	-5.021669	-1.178352	2.523771
H	-6.831958	-2.679041	0.499818
H	-6.869205	-2.793355	2.313944
H	-4.467066	-3.576020	2.299669
H	-4.444529	-3.441754	0.484681
H	-7.088404	-0.742838	-1.102424
H	-2.891875	-1.604020	-1.164368
H	-7.272793	-1.458225	-3.446995
H	-3.069262	-2.319134	-3.509317
H	-3.691059	3.168338	-0.742049
H	-4.054258	2.903994	0.966651
H	-1.513172	2.470269	-1.699145
H	-2.320273	1.984734	2.472873
H	0.853517	1.989386	-1.293628
H	0.030235	1.535996	2.895674
H	2.582209	1.791140	0.216980
H	4.316112	-0.176994	2.440540
H	8.816079	0.811727	3.226715
H	8.716240	-0.952936	-0.697990
H	9.953746	-0.379861	1.372626

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	1.732356
F2	C30	1.336536
F3	C31	1.334913
O4	C20	1.422561
O4	N7	1.372993
O5	C27	1.217106
O6	C29	1.216572
N7	C13	1.275043
N8	C24	1.402363
N8	H50	1.015027
N8	C27	1.345492
N9	H51	1.012594
N9	C27	1.402706
N9	C29	1.359465
C10	C12	1.506193
C10	C11	1.506202
C10	C13	1.474407
C10	H35	1.083249
C11	H36	1.082288
C11	H37	1.081961
C11	C12	1.487202
C12	H39	1.082769
C12	H38	1.081832
C13	C14	1.483444
C14	C15	1.390065
C14	C16	1.391494
C15	C17	1.387323
C15	H40	1.082503
C16	H41	1.082551
C16	C18	1.385557
C17	H42	1.081374
C17	C19	1.385272
C18	C19	1.386289
C18	H43	1.081402
C20	H45	1.093062
C20	C21	1.499852
C20	H44	1.090694
C21	C23	1.390009
C21	C22	1.392299
C22	H46	1.083586
C22	C25	1.382598
C23	C26	1.387530
C23	H47	1.083121
C24	C26	1.392644
C24	C25	1.394667
C25	H48	1.083540
C26	H49	1.078824
C28	C30	1.386939
C28	C31	1.388234
C28	C29	1.490475
C30	C32	1.378792
C31	C33	1.377928
C32	H52	1.081443
C32	C34	1.386919
C33	C34	1.387711
C33	H53	1.081370
C34	H54	1.081048

Solvation input


CPCM Dielectric	-0.05080411Eh
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	-2014.65225652	Eh
Nuclear Repulsion	3315.54567485	Eh
Electronic Energy	-5330.19793137	Eh
One Electron Energy	-9351.38481435	Eh
Two Electron Energy	4021.18688298	Eh
Potential Energy	-4022.31021278	Eh
Kinetic Energy	2007.65795626	Eh
Virial Ratio	2.00348381
Dispersion correction	-0.025505297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.25427	29.52082	2.26654
y	-2.62332	1.86172	-0.76160
z	12.75277	-12.21268	0.54009
μ [Debye]			6.23075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65225652	Eh
Final Single Point Energy	-2014.67776181
CPCM Dielectric	-0.05080411	Eh
Nuclear Repulsion	3315.54567485	Eh
Dispersion correction	-0.025505297	Eh

Report data

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