Flucycloxuron_E_CONF317_water

Title:	Flucycloxuron_E_CONF317_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343874
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_CONF317_water
Cl	-1.906998	-5.017821	-0.128005
F	4.944236	1.165421	-1.827986
F	5.619410	-0.375415	2.526296
O	-5.238305	0.429003	0.765106
O	1.674078	3.338776	0.520678
O	3.134055	-0.513305	0.930041
N	-5.182373	0.949274	-0.520724
N	1.011777	1.181234	0.884659
N	3.245970	1.729269	0.534411
C	-4.425641	0.685226	-2.742888
C	-4.832034	2.067259	-3.142549
C	-3.382221	1.746991	-3.007944
C	-4.583869	0.192833	-1.355694
C	-3.962231	-1.115059	-1.048437
C	-2.635430	-1.322718	-1.419324
C	-4.649182	-2.139960	-0.401846
C	-1.992941	-2.515538	-1.130865
C	-4.024208	-3.345267	-0.124985
C	-2.696474	-3.518706	-0.484065
C	-4.636469	1.346495	1.667781
C	-3.144054	1.362546	1.503146
C	-2.481389	2.460743	0.975705
C	-2.394250	0.226518	1.800819
C	-0.368830	1.318550	1.072176
C	-1.108600	2.456015	0.758503
C	-1.030347	0.202041	1.591663
C	1.911628	2.151996	0.647481
C	5.234657	0.398772	0.358374
C	3.772003	0.479784	0.633628
C	5.772827	0.717221	-0.879983
C	6.111658	-0.081071	1.321045
C	7.112596	0.568080	-1.168648
C	7.460337	-0.236220	1.084663
C	7.950044	0.089776	-0.171996
H	-4.504986	-0.089626	-3.496611
H	-5.285769	2.702543	-2.394793
H	-5.237350	2.184691	-4.138848
H	-2.782533	1.643650	-3.902626
H	-2.852742	2.142910	-2.149755
H	-2.081150	-0.540220	-1.920796
H	-5.687494	-2.018114	-0.125832
H	-0.957290	-2.655543	-1.408660
H	-4.570504	-4.136957	0.369216
H	-5.053776	2.349662	1.533412
H	-4.920188	0.991918	2.659997
H	-3.043469	3.350314	0.717509
H	-2.880116	-0.656220	2.199464
H	-0.645720	3.332054	0.335608
H	-0.466869	-0.692376	1.830567
H	1.385269	0.247041	1.021795
H	3.885623	2.490397	0.339589
H	7.490623	0.816872	-2.150708
H	8.112725	-0.602247	1.865572
H	9.004374	-0.031138	-0.377808

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	1.731299
F2	C30	1.336471
F3	C31	1.334757
O4	N7	1.388225
O4	C20	1.420852
O5	C27	1.216945
O6	C29	1.216990
N7	C13	1.275768
N8	C27	1.344754
N8	C24	1.400034
N8	H50	1.015391
N9	C29	1.359326
N9	C27	1.404262
N9	H51	1.013128
C10	C12	1.512060
C10	C11	1.494958
C10	H35	1.083877
C10	C13	1.480471
C11	C12	1.490855
C11	H37	1.081981
C11	H36	1.081018
C12	H39	1.083323
C12	H38	1.082017
C13	C14	1.480345
C14	C16	1.392984
C14	C15	1.393227
C15	C17	1.385215
C15	H40	1.082129
C16	C18	1.385644
C16	H41	1.081259
C17	H42	1.081362
C17	C19	1.385516
C18	H43	1.081410
C18	C19	1.386325
C20	C21	1.501554
C20	H44	1.094780
C20	H45	1.091198
C21	C22	1.386851
C21	C23	1.393332
C22	H46	1.083483
C22	C25	1.389874
C23	H47	1.083610
C23	C26	1.380064
C24	C25	1.392651
C24	C26	1.397878
C25	H48	1.077285
C26	H49	1.083773
C28	C29	1.490532
C28	C31	1.387846
C28	C30	1.387287
C30	C32	1.378605
C31	C33	1.378000
C32	H52	1.081316
C32	C34	1.386870
C33	H53	1.081390
C33	C34	1.387544
C34	H54	1.081014

Solvation input


CPCM Dielectric	-0.04770792Eh
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	-2014.64744502	Eh
Nuclear Repulsion	3514.04819179	Eh
Electronic Energy	-5528.69563682	Eh
One Electron Energy	-9747.79593307	Eh
Two Electron Energy	4219.10029626	Eh
Potential Energy	-4022.29893156	Eh
Kinetic Energy	2007.65148654	Eh
Virial Ratio	2.00348465
Dispersion correction	-0.029914171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.27358	30.14238	2.86880
y	16.08512	-16.23311	-0.14800
z	-9.17533	8.18000	-0.99533
μ [Debye]			7.72749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.64744502	Eh
Final Single Point Energy	-2014.67735919
CPCM Dielectric	-0.04770792	Eh
Nuclear Repulsion	3514.04819179	Eh
Dispersion correction	-0.029914171	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License