Flucycloxuron_E_CONF381_water

Title:	Flucycloxuron_E_CONF381_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343831
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_CONF381_water
Cl	-2.885085	-4.358639	-3.327556
F	6.303388	2.382809	-0.874856
F	6.296964	-1.001402	2.333807
O	-4.228137	0.650395	0.268377
O	2.702869	3.385111	1.988501
O	4.096213	-0.200776	0.459712
N	-5.598050	0.641234	0.341636
N	2.001498	1.434500	1.025325
N	4.261225	1.906814	1.314764
C	-7.587997	-0.393111	-0.334887
C	-8.335134	-0.809378	-1.574919
C	-8.286592	-1.725215	-0.403591
C	-6.116709	-0.308567	-0.333167
C	-5.313101	-1.305331	-1.082200
C	-4.978739	-1.092823	-2.414878
C	-4.876401	-2.463027	-0.446121
C	-4.229481	-2.028454	-3.112690
C	-4.127429	-3.406619	-1.131759
C	-3.813176	-3.179212	-2.462395
C	-3.703802	1.602708	1.174243
C	-2.206229	1.564988	1.094690
C	-1.475854	2.698243	1.430022
C	-1.502012	0.417483	0.739128
C	0.607156	1.552942	1.080037
C	-0.088638	2.708273	1.431751
C	-0.118965	0.414957	0.727060
C	2.922883	2.304959	1.472039
C	6.258247	0.707979	0.747509
C	4.768544	0.748292	0.816955
C	6.982029	1.523519	-0.109341
C	6.976487	-0.206657	1.503654
C	8.355051	1.459478	-0.214163
C	8.349734	-0.303987	1.441713
C	9.030540	0.539510	0.574409
H	-8.063453	0.365772	0.274694
H	-7.762760	-1.076840	-2.454049
H	-9.255320	-0.280388	-1.784959
H	-9.173890	-1.838444	0.205076
H	-7.680861	-2.619024	-0.481851
H	-5.306112	-0.193548	-2.920820
H	-5.125504	-2.638998	0.592628
H	-3.976404	-1.857001	-4.150082
H	-3.796308	-4.306078	-0.630767
H	-4.068159	2.607867	0.937211
H	-4.030589	1.372149	2.194959
H	-1.997565	3.609488	1.698182
H	-2.019684	-0.492775	0.465829
H	0.422608	3.619442	1.694682
H	0.407039	-0.488444	0.440375
H	2.354035	0.552328	0.666860
H	4.922716	2.607478	1.627557
H	8.882299	2.110356	-0.898600
H	8.874966	-1.022206	2.056820
H	10.107838	0.476136	0.510153

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	1.732312
F2	C30	1.336019
F3	C31	1.335112
O4	C20	1.415069
O4	N7	1.371901
O5	C27	1.217320
O6	C29	1.216709
N7	C13	1.275338
N8	C24	1.400433
N8	C27	1.343950
N8	H50	1.015385
N9	H51	1.013084
N9	C27	1.405138
N9	C29	1.359176
C10	H35	1.083306
C10	C13	1.473716
C10	C11	1.506377
C10	C12	1.505741
C11	H36	1.082598
C11	H37	1.081984
C11	C12	1.487657
C12	H38	1.081940
C12	H39	1.082557
C13	C14	1.483366
C14	C16	1.391245
C14	C15	1.390319
C15	C17	1.386988
C15	H40	1.082518
C16	H41	1.082598
C16	C18	1.386155
C17	H42	1.081493
C17	C19	1.385798
C18	C19	1.386023
C18	H43	1.081508
C20	C21	1.500159
C20	H45	1.096270
C20	H44	1.095119
C21	C22	1.389303
C21	C23	1.392521
C22	H46	1.083725
C22	C25	1.387253
C23	C26	1.383102
C23	H47	1.082241
C24	C25	1.393780
C24	C26	1.395297
C25	H48	1.077374
C26	H49	1.083975
C28	C31	1.387149
C28	C29	1.491866
C28	C30	1.386780
C30	C32	1.378506
C31	C33	1.378085
C32	H52	1.081705
C32	C34	1.387254
C33	H53	1.081695
C33	C34	1.388236
C34	H54	1.081072

Solvation input


CPCM Dielectric	-0.04870315Eh
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	-2014.65125879	Eh
Nuclear Repulsion	3286.92580515	Eh
Electronic Energy	-5301.57706395	Eh
One Electron Energy	-9293.81457378	Eh
Two Electron Energy	3992.23750983	Eh
Potential Energy	-4022.28845531	Eh
Kinetic Energy	2007.63719652	Eh
Virial Ratio	2.00349369
Dispersion correction	-0.025187128	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.82539	43.17634	1.35095
y	5.07229	-5.45847	-0.38618
z	3.26944	-3.39473	-0.12529
μ [Debye]			3.58555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65125879	Eh
Final Single Point Energy	-2014.67644592
CPCM Dielectric	-0.04870315	Eh
Nuclear Repulsion	3286.92580515	Eh
Dispersion correction	-0.025187128	Eh

Report data

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