Flucycloxuron_Z_CONF20_water

Title:	Flucycloxuron_Z_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343692
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_CONF20_water
Cl	5.752158	4.241932	2.631514
F	-5.478812	1.897951	-2.200875
F	-6.426180	0.019129	1.960312
O	3.967049	-2.868369	-0.491800
O	-3.216633	-2.317665	-1.990666
O	-3.749802	0.693289	0.795411
N	4.117110	-1.708473	0.207728
N	-2.157482	-1.212238	-0.296190
N	-4.336385	-0.679958	-0.926231
C	5.697166	-1.195460	-1.574974
C	4.970268	-1.165514	-2.890813
C	5.993267	-0.123814	-2.576030
C	4.944281	-0.897953	-0.329317
C	5.133854	0.378453	0.386806
C	6.383771	0.994838	0.411080
C	4.077479	0.982148	1.069390
C	6.583887	2.175126	1.108652
C	4.260731	2.167392	1.761600
C	5.516489	2.754771	1.775997
C	2.969803	-3.679393	0.125116
C	1.600168	-3.079635	0.011395
C	0.875733	-3.177557	-1.170919
C	1.041066	-2.359995	1.062522
C	-0.924575	-1.877292	-0.251417
C	-0.371906	-2.588816	-1.315399
C	-0.203269	-1.769049	0.937786
C	-3.189586	-1.468019	-1.119974
C	-5.910937	0.944159	-0.113895
C	-4.557077	0.320641	-0.034788
C	-6.315937	1.743518	-1.171084
C	-6.794845	0.804924	0.945732
C	-7.533348	2.391780	-1.186039
C	-8.026471	1.421672	0.973648
C	-8.382570	2.222055	-0.102803
H	6.441483	-1.979103	-1.470960
H	3.929897	-0.865659	-2.882982
H	5.209452	-1.934169	-3.613777
H	6.948405	-0.165523	-3.082575
H	5.640957	0.879220	-2.370395
H	7.221028	0.548992	-0.109727
H	3.093347	0.532860	1.049968
H	7.562411	2.635087	1.126737
H	3.428678	2.628637	2.275951
H	3.025029	-4.629337	-0.407264
H	3.229031	-3.862522	1.171226
H	1.288413	-3.726819	-2.008933
H	1.579705	-2.263018	1.996894
H	-0.886601	-2.681309	-2.258023
H	-0.621390	-1.217312	1.771336
H	-2.316223	-0.521421	0.430732
H	-5.095172	-0.916637	-1.554710
H	-7.807593	3.018500	-2.023546
H	-8.690508	1.280750	1.815370
H	-9.340870	2.722332	-0.096964

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	1.731790
F2	C30	1.336075
F3	C31	1.335200
O4	N7	1.362797
O4	C20	1.425779
O5	C27	1.216854
O6	C29	1.216466
N7	C13	1.276547
N8	H50	1.015304
N8	C27	1.345096
N8	C24	1.401557
N9	C27	1.404893
N9	H51	1.013292
N9	C29	1.358151
C10	C12	1.496066
C10	H35	1.085782
C10	C11	1.503566
C10	C13	1.485600
C11	C12	1.493571
C11	H36	1.082749
C11	H37	1.081997
C12	H39	1.082814
C12	H38	1.081950
C13	C14	1.475799
C14	C16	1.395097
C14	C15	1.393848
C15	C17	1.385544
C15	H40	1.082136
C16	H41	1.082013
C16	C18	1.384752
C17	C19	1.385885
C17	H42	1.081388
C18	C19	1.386416
C18	H43	1.081488
C20	H45	1.093198
C20	C21	1.499514
C20	H44	1.090354
C21	C23	1.391167
C21	C22	1.390058
C22	C25	1.387117
C22	H46	1.083633
C23	H47	1.082861
C23	C26	1.383165
C24	C26	1.395064
C24	C25	1.394190
C25	H48	1.077964
C26	H49	1.083533
C28	C30	1.385875
C28	C29	1.492638
C28	C31	1.386899
C30	C32	1.379332
C31	C33	1.377701
C32	H52	1.081391
C32	C34	1.386861
C33	H53	1.081342
C33	C34	1.387864
C34	H54	1.081041

Solvation input


CPCM Dielectric	-0.04812045Eh
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	-2014.65184878	Eh
Nuclear Repulsion	3313.58564986	Eh
Electronic Energy	-5328.23749864	Eh
One Electron Energy	-9347.19633888	Eh
Two Electron Energy	4018.95884024	Eh
Potential Energy	-4022.30515845	Eh
Kinetic Energy	2007.65330967	Eh
Virial Ratio	2.00348593
Dispersion correction	-0.025467024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.14489	-26.96172	-1.81683
y	-17.57991	18.17133	0.59142
z	-12.88190	12.34732	-0.53457
μ [Debye]			5.04303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65184878	Eh
Final Single Point Energy	-2014.67731581
CPCM Dielectric	-0.04812045	Eh
Nuclear Repulsion	3313.58564986	Eh
Dispersion correction	-0.025467024	Eh

Report data

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