Flucycloxuron_Z_CONF314_water

Title:	Flucycloxuron_Z_CONF314_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343683
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_CONF314_water
Cl	5.934756	4.835452	0.146981
F	-5.414038	2.803639	-0.879001
F	-7.166453	-1.278560	0.550028
O	3.828585	-2.825589	-0.443651
O	-2.731642	-1.451012	1.876345
O	-4.438667	0.122814	-1.553691
N	4.068756	-1.485808	-0.551443
N	-2.351660	-1.144099	-0.358364
N	-4.308599	-0.405030	0.660715
C	5.427101	-1.906870	1.424294
C	6.468124	-2.937025	1.091028
C	6.832955	-1.740305	1.906901
C	4.868602	-1.051622	0.344799
C	5.175931	0.390230	0.281481
C	5.172985	1.078256	-0.932868
C	5.435311	1.104818	1.450367
C	5.408949	2.441251	-0.980849
C	5.665275	2.470819	1.417868
C	5.647953	3.129232	0.199056
C	2.859455	-3.228806	-1.398715
C	1.491633	-2.686712	-1.100530
C	0.903179	-2.878504	0.144760
C	0.774524	-1.982384	-2.059568
C	-1.071193	-1.683658	-0.531892
C	-0.360116	-2.390105	0.439290
C	-0.490155	-1.492383	-1.785879
C	-3.064671	-1.048164	0.777418
C	-6.245407	0.743075	-0.167526
C	-4.917159	0.120317	-0.434759
C	-6.453346	2.086582	-0.446731
C	-7.335178	0.022687	0.297722
C	-7.671957	2.703388	-0.266048
C	-8.576821	0.591636	0.486585
C	-8.732152	1.939948	0.201728
H	4.694042	-2.208246	2.166919
H	6.830606	-2.977011	0.071679
H	6.391455	-3.900751	1.577041
H	7.014505	-1.869245	2.965822
H	7.448555	-0.983216	1.437565
H	4.996622	0.545443	-1.857341
H	5.445112	0.599729	2.406948
H	5.410512	2.959110	-1.930316
H	5.852248	3.010901	2.335869
H	3.172857	-2.947212	-2.407965
H	2.865104	-4.318875	-1.343538
H	1.433958	-3.426495	0.914295
H	1.206659	-1.809658	-3.037828
H	-0.773147	-2.573764	1.416981
H	-1.028926	-0.945122	-2.550598
H	-2.769169	-0.727574	-1.185062
H	-4.791694	-0.321017	1.546729
H	-7.788461	3.755868	-0.485498
H	-9.402758	-0.007449	0.844644
H	-9.697211	2.404979	0.346660

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	1.730940
F2	C30	1.334612
F3	C31	1.336177
O4	N7	1.365399
O4	C20	1.419135
O5	C27	1.216896
O6	C29	1.216951
N7	C13	1.277310
N8	C27	1.344466
N8	C24	1.400297
N8	H50	1.015498
N9	H51	1.012650
N9	C29	1.358822
N9	C27	1.405204
C10	C13	1.486163
C10	C11	1.502003
C10	H35	1.086138
C10	C12	1.495687
C11	H36	1.082619
C11	C12	1.493616
C11	H37	1.082060
C12	H38	1.082081
C12	H39	1.082785
C13	C14	1.475601
C14	C16	1.394349
C14	C15	1.395719
C15	C17	1.384101
C15	H40	1.081501
C16	C18	1.385604
C16	H41	1.081785
C17	H42	1.081512
C17	C19	1.386585
C18	H43	1.081376
C18	C19	1.385392
C20	H44	1.093664
C20	C21	1.501239
C20	H45	1.091479
C21	C23	1.389272
C21	C22	1.390615
C22	H46	1.083607
C22	C25	1.386072
C23	C26	1.383626
C23	H47	1.083313
C24	C26	1.395233
C24	C25	1.395669
C25	H48	1.077128
C26	H49	1.083773
C28	C31	1.386728
C28	C30	1.387878
C28	C29	1.491135
C30	C32	1.377719
C31	C33	1.378786
C32	H52	1.081409
C32	C34	1.387685
C33	C34	1.386801
C33	H53	1.081333
C34	H54	1.081017

Solvation input


CPCM Dielectric	-0.04869031Eh
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	-2014.65230634	Eh
Nuclear Repulsion	3285.96855070	Eh
Electronic Energy	-5300.62085704	Eh
One Electron Energy	-9292.27987735	Eh
Two Electron Energy	3991.65902031	Eh
Potential Energy	-4022.30590745	Eh
Kinetic Energy	2007.65360110	Eh
Virial Ratio	2.00348601
Dispersion correction	-0.024747170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.66007	-30.56811	-1.90804
y	-22.78189	22.89686	0.11498
z	3.10215	-2.74753	0.35462
μ [Debye]			4.94154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65230634	Eh
Final Single Point Energy	-2014.67705351
CPCM Dielectric	-0.04869031	Eh
Nuclear Repulsion	3285.9685507	Eh
Dispersion correction	-0.024747170	Eh

Report data

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