Flucycloxuron_Z_CONF149_water

Title:	Flucycloxuron_Z_CONF149_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343701
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_Z_CONF149_water
Cl	7.637608	4.228426	-0.353834
F	-6.375632	1.741980	-1.559152
F	-6.893598	-1.112603	2.098236
O	3.646765	-2.667510	-0.519436
O	-2.092845	1.407049	0.012797
O	-5.075680	-1.454499	-0.162373
N	4.186081	-1.427038	-0.667210
N	-2.460393	-0.800926	-0.439063
N	-4.202940	0.629816	0.137584
C	5.107863	-1.872680	1.549070
C	5.017549	-1.255884	2.910472
C	3.948386	-2.190820	2.446039
C	4.889535	-1.050914	0.330035
C	5.540212	0.267289	0.185658
C	6.729966	0.541687	0.857872
C	5.006785	1.251437	-0.649086
C	7.383096	1.753384	0.693543
C	5.644723	2.467622	-0.817410
C	6.833668	2.708782	-0.145108
C	2.712493	-2.931122	-1.563325
C	1.362253	-2.341751	-1.278926
C	0.344268	-3.131841	-0.754739
C	1.090755	-0.997000	-1.514060
C	-1.158365	-1.247961	-0.702702
C	-0.899899	-2.597607	-0.470864
C	-0.150115	-0.445256	-1.233723
C	-2.831736	0.446786	-0.101837
C	-6.579933	0.310349	0.275145
C	-5.222924	-0.266405	0.055850
C	-7.122480	1.284675	-0.550589
C	-7.393289	-0.175622	1.289920
C	-8.400684	1.773906	-0.384547
C	-8.673066	0.289136	1.503265
C	-9.167654	1.268715	0.654114
H	5.842203	-2.663730	1.428257
H	4.770661	-0.203411	2.974814
H	5.716851	-1.596658	3.662567
H	3.901378	-3.184256	2.872361
H	2.984534	-1.765111	2.197134
H	7.170041	-0.198529	1.512585
H	4.075563	1.074475	-1.170340
H	8.310761	1.943145	1.216016
H	5.214314	3.219904	-1.464280
H	3.110999	-2.570193	-2.514247
H	2.645555	-4.018232	-1.616065
H	0.520451	-4.184357	-0.568227
H	1.854172	-0.359656	-1.942580
H	-1.680012	-3.232910	-0.068737
H	-0.322722	0.595153	-1.460632
H	-3.178671	-1.516312	-0.389565
H	-4.436351	1.583631	0.386335
H	-8.787673	2.528870	-1.055039
H	-9.269127	-0.105103	2.314817
H	-10.170722	1.643125	0.803395

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	1.731821
F2	C30	1.335705
F3	C31	1.334541
O4	N7	1.360687
O4	C20	1.425503
O5	C27	1.217048
O6	C29	1.216910
N7	C13	1.277033
N8	H50	1.014963
N8	C24	1.401650
N8	C27	1.344768
N9	H51	1.012976
N9	C27	1.403931
N9	C29	1.360243
C10	H35	1.086099
C10	C11	1.497334
C10	C12	1.500051
C10	C13	1.486275
C11	H37	1.082034
C11	C12	1.494293
C11	H36	1.082956
C12	H39	1.082678
C12	H38	1.082070
C13	C14	1.477120
C14	C15	1.393801
C14	C16	1.396384
C15	H40	1.081774
C15	C17	1.386287
C16	C18	1.383620
C16	H41	1.081756
C17	H42	1.081457
C17	C19	1.384916
C18	C19	1.386989
C18	H43	1.081490
C20	C21	1.500463
C20	H44	1.092396
C20	H45	1.090445
C21	C22	1.391153
C21	C23	1.391889
C22	H46	1.083336
C22	C25	1.383453
C23	C26	1.386639
C23	H47	1.082886
C24	C26	1.393875
C24	C25	1.393592
C25	H48	1.083463
C26	H49	1.078764
C28	C30	1.387626
C28	C29	1.490708
C28	C31	1.388339
C30	C32	1.378667
C31	C33	1.378167
C32	H52	1.081337
C32	C34	1.386462
C33	H53	1.081356
C33	C34	1.387534
C34	H54	1.081024

Solvation input


CPCM Dielectric	-0.04873965Eh
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	-2014.65103943	Eh
Nuclear Repulsion	3283.07615881	Eh
Electronic Energy	-5297.72719824	Eh
One Electron Energy	-9286.28724855	Eh
Two Electron Energy	3988.56005031	Eh
Potential Energy	-4022.30240586	Eh
Kinetic Energy	2007.65136643	Eh
Virial Ratio	2.00348650
Dispersion correction	-0.025370926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.30590	-21.96863	-2.66273
y	-18.80953	18.40195	-0.40757
z	6.26280	-5.44622	0.81658
μ [Debye]			7.15463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65103943	Eh
Final Single Point Energy	-2014.67641035
CPCM Dielectric	-0.04873965	Eh
Nuclear Repulsion	3283.07615881	Eh
Dispersion correction	-0.025370926	Eh

Report data

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