Flucycloxuron_E_CONF241_water

Title:	Flucycloxuron_E_CONF241_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343919
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_CONF241_water
Cl	-5.541986	-1.009564	-5.464320
F	6.690828	2.367835	2.316210
F	5.814214	-1.917792	0.669359
O	-4.391893	1.297526	0.322131
O	2.442454	0.274799	-1.209249
O	4.194370	1.026447	2.456155
N	-4.458124	0.176719	1.120393
N	1.983512	1.043979	0.894139
N	4.131177	0.401038	0.268520
C	-4.935512	-2.112210	1.250477
C	-5.996281	-3.120137	0.891526
C	-4.563700	-3.447856	0.662691
C	-4.778924	-0.871770	0.469578
C	-4.981702	-0.895302	-1.000213
C	-6.237398	-0.676205	-1.555201
C	-3.898358	-1.138049	-1.838527
C	-6.416799	-0.707992	-2.930235
C	-4.063281	-1.171419	-3.214370
C	-5.325289	-0.957926	-3.746309
C	-3.590029	2.283943	0.943862
C	-2.128811	1.934248	0.914827
C	-1.319265	2.131908	2.026812
C	-1.542794	1.415634	-0.234190
C	0.611880	1.314565	0.829041
C	0.031804	1.834554	1.986493
C	-0.193977	1.101944	-0.289802
C	2.780652	0.565894	-0.076477
C	6.196840	0.240586	1.486876
C	4.749701	0.589699	1.464273
C	7.125594	1.156874	1.966406
C	6.683739	-1.005841	1.114840
C	8.470266	0.872780	2.062248
C	8.017557	-1.341817	1.207328
C	8.905601	-0.387965	1.681005
H	-4.739553	-1.982957	2.307899
H	-6.617928	-2.924709	0.027101
H	-6.513252	-3.592556	1.716043
H	-4.078945	-4.150160	1.327560
H	-4.204928	-3.477825	-0.358222
H	-7.088625	-0.481406	-0.915701
H	-2.914364	-1.307129	-1.419723
H	-7.397433	-0.539143	-3.353755
H	-3.216432	-1.364367	-3.858564
H	-3.778414	3.194583	0.371201
H	-3.921408	2.466314	1.970691
H	-1.745062	2.524051	2.942564
H	-2.141600	1.246891	-1.121016
H	0.642175	1.998483	2.866890
H	0.206510	0.698508	-1.204352
H	2.432162	1.241387	1.783599
H	4.693004	0.078000	-0.508972
H	9.161132	1.621600	2.424684
H	8.352734	-2.328181	0.917767
H	9.956238	-0.631257	1.755469

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	1.732393
F2	C30	1.333346
F3	C31	1.336481
O4	N7	1.377613
O4	C20	1.415116
O5	C27	1.217492
O6	C29	1.217773
N7	C13	1.275069
N8	H50	1.015577
N8	C24	1.399582
N8	C27	1.343910
N9	H51	1.012174
N9	C27	1.403609
N9	C29	1.359408
C10	H35	1.083166
C10	C11	1.506650
C10	C12	1.505884
C10	C13	1.474115
C11	H36	1.082528
C11	H37	1.081789
C11	C12	1.487297
C12	H38	1.081790
C12	H39	1.082534
C13	C14	1.483900
C14	C15	1.390247
C14	C16	1.391162
C15	C17	1.387052
C15	H40	1.082356
C16	H41	1.082695
C16	C18	1.386094
C17	C19	1.385582
C17	H42	1.081445
C18	C19	1.386075
C18	H43	1.081373
C20	H44	1.092106
C20	C21	1.502760
C20	H45	1.094280
C21	C23	1.390186
C21	C22	1.389584
C22	H46	1.083366
C22	C25	1.383991
C23	C26	1.385930
C23	H47	1.083284
C24	C25	1.395196
C24	C26	1.395143
C25	H48	1.083755
C26	H49	1.076825
C28	C29	1.488826
C28	C31	1.388907
C28	C30	1.390006
C30	C32	1.377693
C31	C33	1.378588
C32	H52	1.081382
C32	C34	1.387206
C33	H53	1.081251
C33	C34	1.386660
C34	H54	1.081006

Solvation input


CPCM Dielectric	-0.04942051Eh
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	-2014.65237687	Eh
Nuclear Repulsion	3335.28810995	Eh
Electronic Energy	-5349.94048682	Eh
One Electron Energy	-9390.70993280	Eh
Two Electron Energy	4040.76944597	Eh
Potential Energy	-4022.31278973	Eh
Kinetic Energy	2007.66041286	Eh
Virial Ratio	2.00348264
Dispersion correction	-0.026340509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.61133	28.04296	2.43163
y	-6.26559	5.34678	-0.91880
z	11.77648	-10.78037	0.99611
μ [Debye]			7.07574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65237687	Eh
Final Single Point Energy	-2014.67871738
CPCM Dielectric	-0.04942051	Eh
Nuclear Repulsion	3335.28810995	Eh
Dispersion correction	-0.026340509	Eh

Report data

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