Flucycloxuron_E_CONF62_water

Title:	Flucycloxuron_E_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343825
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_CONF62_water
Cl	-5.899668	-2.224385	-5.762534
F	5.883402	-2.083565	1.197926
F	6.431667	2.543834	1.556718
O	-4.262238	1.226802	-0.539245
O	2.303374	2.079617	3.257893
O	4.094401	-0.010225	0.162251
N	-4.352067	0.241739	0.412873
N	1.872347	1.162929	1.208123
N	3.983999	1.043997	2.180029
C	-4.684671	-2.049754	0.879787
C	-3.365945	-2.674181	1.271582
C	-4.176987	-1.933907	2.281301
C	-4.664029	-0.901676	-0.054975
C	-4.967550	-1.195461	-1.474287
C	-4.284646	-2.222417	-2.121570
C	-5.951617	-0.497843	-2.172331
C	-4.557904	-2.538037	-3.443255
C	-6.247019	-0.815002	-3.488012
C	-5.541095	-1.830122	-4.115037
C	-3.584708	2.345468	0.004349
C	-2.152664	2.042288	0.345063
C	-1.352405	1.287525	-0.510127
C	-1.586067	2.509536	1.521267
C	0.528773	1.495464	0.994702
C	-0.036471	1.017030	-0.191218
C	-0.261204	2.254423	1.854278
C	2.648939	1.473087	2.260315
C	6.099449	0.235878	1.388822
C	4.634854	0.407871	1.169427
C	6.680534	-1.025610	1.356044
C	6.956504	1.314931	1.558601
C	8.036232	-1.223480	1.504441
C	8.319714	1.168408	1.701422
C	8.849450	-0.112751	1.676529
H	-5.498856	-2.744492	0.707032
H	-2.466168	-2.198926	0.901148
H	-3.319226	-3.753785	1.326106
H	-4.697114	-2.508508	3.036275
H	-3.818044	-0.971598	2.618645
H	-3.521065	-2.782510	-1.597671
H	-6.516993	0.286671	-1.687740
H	-4.010412	-3.329734	-3.936108
H	-7.020873	-0.273527	-4.014805
H	-3.646061	3.107240	-0.775768
H	-4.111266	2.730469	0.883041
H	-1.754109	0.897667	-1.437387
H	-2.188291	3.089503	2.210515
H	0.566674	0.426403	-0.871035
H	0.124471	2.644277	2.781246
H	2.314748	0.627877	0.467239
H	4.524570	1.296015	2.998361
H	8.446228	-2.223874	1.486744
H	8.952196	2.036892	1.823608
H	9.915873	-0.248444	1.790348

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	1.731550
F2	C30	1.334050
F3	C31	1.336286
O4	C20	1.416317
O4	N7	1.372934
O5	C27	1.217561
O6	C29	1.217086
N7	C13	1.274206
N8	C24	1.400471
N8	C27	1.344024
N8	H50	1.015337
N9	C29	1.359994
N9	C27	1.404617
N9	H51	1.012619
C10	H35	1.084160
C10	C11	1.510778
C10	C12	1.495127
C10	C13	1.480638
C11	H36	1.082907
C11	H37	1.081989
C11	C12	1.491753
C12	H38	1.081982
C12	H39	1.081055
C13	C14	1.480838
C14	C16	1.393673
C14	C15	1.392829
C15	H40	1.082234
C15	C17	1.386051
C16	C18	1.385232
C16	H41	1.081638
C17	C19	1.385316
C17	H42	1.081405
C18	H43	1.081460
C18	C19	1.386347
C20	C21	1.502915
C20	H45	1.094344
C20	H44	1.092082
C21	C23	1.386654
C21	C22	1.393353
C22	H46	1.083128
C22	C25	1.380780
C23	C26	1.389691
C23	H47	1.083558
C24	C26	1.392463
C24	C25	1.398144
C25	H48	1.083871
C26	H49	1.077033
C28	C30	1.389275
C28	C29	1.490890
C28	C31	1.388425
C30	C32	1.378075
C31	C33	1.378480
C32	H52	1.081295
C32	C34	1.387320
C33	H53	1.081308
C33	C34	1.386582
C34	H54	1.081030

Solvation input


CPCM Dielectric	-0.04792633Eh
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	-2014.65124965	Eh
Nuclear Repulsion	3320.39005620	Eh
Electronic Energy	-5335.04130584	Eh
One Electron Energy	-9360.81442494	Eh
Two Electron Energy	4025.77311910	Eh
Potential Energy	-4022.29030916	Eh
Kinetic Energy	2007.63905952	Eh
Virial Ratio	2.00349275
Dispersion correction	-0.025685138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.27993	22.78211	2.50218
y	-0.88044	0.04699	-0.83345
z	13.20532	-12.68439	0.52093
μ [Debye]			6.83311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65124965	Eh
Final Single Point Energy	-2014.67693478
CPCM Dielectric	-0.04792633	Eh
Nuclear Repulsion	3320.3900562	Eh
Dispersion correction	-0.025685138	Eh

Report data

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