Flucycloxuron_E_CONF332_water

Title:	Flucycloxuron_E_CONF332_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343861
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_CONF332_water
Cl	-2.551854	-5.287186	0.081150
F	4.963537	1.248012	-1.841707
F	5.678245	-0.365345	2.479305
O	-5.166890	0.535118	0.651575
O	1.756106	3.426977	0.586262
O	3.170733	-0.449157	0.913456
N	-5.001021	1.018068	-0.638083
N	1.071965	1.274919	0.939811
N	3.309606	1.800115	0.571331
C	-4.167837	0.616404	-2.813700
C	-4.402195	2.024378	-3.259521
C	-3.004499	1.557627	-3.032391
C	-4.457683	0.179400	-1.430415
C	-4.021287	-1.186749	-1.063533
C	-2.694046	-1.547560	-1.281071
C	-4.893104	-2.119323	-0.507846
C	-2.231685	-2.804226	-0.924346
C	-4.448365	-3.385671	-0.164267
C	-3.116701	-3.712851	-0.366754
C	-4.595447	1.457301	1.569137
C	-3.098013	1.467849	1.457929
C	-2.410768	2.585678	1.009654
C	-2.365510	0.312228	1.721213
C	-0.310618	1.420526	1.103000
C	-1.032236	2.580549	0.832530
C	-0.996531	0.286187	1.547852
C	1.981337	2.236427	0.700669
C	5.275458	0.445841	0.329277
C	3.818943	0.541211	0.630885
C	5.799820	0.776644	-0.911786
C	6.159341	-0.058688	1.272616
C	7.134295	0.617867	-1.219859
C	7.503083	-0.224226	1.016666
C	7.979504	0.116287	-0.241254
H	-4.285016	-0.163009	-3.557506
H	-4.830510	2.719177	-2.550549
H	-4.734122	2.160942	-4.280237
H	-2.368334	1.372476	-3.887806
H	-2.487235	1.915769	-2.150324
H	-2.000387	-0.837074	-1.711653
H	-5.934517	-1.872456	-0.351429
H	-1.194108	-3.065320	-1.081109
H	-5.135506	-4.104578	0.260494
H	-5.002536	2.461535	1.413280
H	-4.918969	1.110168	2.551807
H	-2.958178	3.491714	0.778655
H	-2.867928	-0.586001	2.060278
H	-0.551838	3.474606	0.471827
H	-0.447221	-0.624735	1.755438
H	1.433959	0.333469	1.057052
H	3.956392	2.556600	0.381512
H	7.503178	0.877905	-2.202472
H	8.161879	-0.609037	1.783000
H	9.029813	-0.011981	-0.462608

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	1.731531
F2	C30	1.336529
F3	C31	1.334762
O4	N7	1.387073
O4	C20	1.420876
O5	C27	1.217057
O6	C29	1.216902
N7	C13	1.275292
N8	C27	1.344858
N8	C24	1.399774
N8	H50	1.015437
N9	C29	1.359342
N9	C27	1.404064
N9	H51	1.013229
C10	C12	1.512310
C10	C11	1.495350
C10	H35	1.083726
C10	C13	1.479345
C11	C12	1.490972
C11	H37	1.081983
C11	H36	1.081129
C12	H39	1.083453
C12	H38	1.081999
C13	C14	1.480340
C14	C15	1.392507
C14	C16	1.392317
C15	C17	1.385727
C15	H40	1.082291
C16	H41	1.081643
C16	C18	1.385452
C17	H42	1.081347
C17	C19	1.385555
C18	H43	1.081394
C18	C19	1.386137
C20	C21	1.501595
C20	H44	1.094760
C20	H45	1.091242
C21	C22	1.386650
C21	C23	1.393319
C22	H46	1.083476
C22	C25	1.389874
C23	H47	1.083607
C23	C26	1.380158
C24	C25	1.392674
C24	C26	1.398247
C25	H48	1.077138
C26	H49	1.083795
C28	C29	1.490469
C28	C31	1.387691
C28	C30	1.387308
C30	C32	1.378747
C31	C33	1.377881
C32	H52	1.081306
C32	C34	1.386949
C33	H53	1.081369
C33	C34	1.387548
C34	H54	1.081018

Solvation input


CPCM Dielectric	-0.04762463Eh
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	-2014.64780892	Eh
Nuclear Repulsion	3492.35501941	Eh
Electronic Energy	-5507.00282832	Eh
One Electron Energy	-9704.37625828	Eh
Two Electron Energy	4197.37342996	Eh
Potential Energy	-4022.30040650	Eh
Kinetic Energy	2007.65259758	Eh
Virial Ratio	2.00348427
Dispersion correction	-0.029422789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.86536	27.75722	2.89186
y	16.17571	-16.37887	-0.20316
z	-9.89703	8.88095	-1.01609
μ [Debye]			7.80814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.64780892	Eh
Final Single Point Energy	-2014.67723171
CPCM Dielectric	-0.04762463	Eh
Nuclear Repulsion	3492.35501941	Eh
Dispersion correction	-0.029422789	Eh

Report data

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