Flucycloxuron_E_CONF339_water

Title:	Flucycloxuron_E_CONF339_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343856
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_CONF339_water
Cl	-3.105255	-1.521805	-5.509733
F	5.471430	-0.694294	-0.989837
F	5.858989	1.149830	3.279700
O	-4.692406	1.457426	-0.166542
O	1.401863	-0.194591	2.981845
O	3.894631	1.516613	0.161294
N	-4.875396	0.422663	0.727813
N	1.424106	1.298781	1.253950
N	3.357760	0.197665	1.940435
C	-5.001952	-1.891165	1.054744
C	-5.618210	-3.158889	0.524470
C	-4.178897	-3.143184	0.896886
C	-4.762215	-0.725610	0.184470
C	-4.368909	-0.924679	-1.231864
C	-3.024033	-0.856250	-1.583768
C	-5.318729	-1.172177	-2.215366
C	-2.628555	-1.039111	-2.898910
C	-4.936413	-1.356594	-3.536361
C	-3.592487	-1.288318	-3.863786
C	-4.084051	2.560846	0.493317
C	-2.629350	2.297072	0.746109
C	-2.179313	1.847387	1.979852
C	-1.703127	2.411517	-0.286967
C	0.060933	1.605498	1.145526
C	-0.850050	1.509314	2.193689
C	-0.377246	2.073391	-0.093690
C	1.981356	0.417941	2.104454
C	5.621178	0.242095	1.142525
C	4.215540	0.725438	1.028131
C	6.219193	-0.425744	0.083016
C	6.410998	0.495410	2.253705
C	7.534001	-0.836244	0.112418
C	7.733463	0.112665	2.327539
C	8.285169	-0.555967	1.245041
H	-5.270566	-1.621080	2.068697
H	-5.871964	-3.211593	-0.526122
H	-6.318387	-3.661901	1.178019
H	-3.869897	-3.638768	1.807483
H	-3.447245	-3.173718	0.099338
H	-2.273700	-0.662043	-0.827608
H	-6.368828	-1.221586	-1.957819
H	-1.581377	-0.986462	-3.163550
H	-5.682058	-1.549677	-4.295317
H	-4.216260	3.403382	-0.186607
H	-4.612282	2.788165	1.423669
H	-2.875944	1.760341	2.804243
H	-2.020235	2.763684	-1.260798
H	-0.544257	1.187124	3.175433
H	0.326751	2.164365	-0.911751
H	2.024671	1.663967	0.521258
H	3.728719	-0.483280	2.591480
H	7.961001	-1.363294	-0.729722
H	8.319024	0.336288	3.208682
H	9.319897	-0.866292	1.284518

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	1.732355
F2	C30	1.335021
F3	C31	1.336280
O4	C20	1.422338
O4	N7	1.379888
O5	C27	1.216891
O6	C29	1.216695
N7	C13	1.275368
N8	C27	1.345275
N8	C24	1.401453
N8	H50	1.015321
N9	C27	1.403535
N9	H51	1.012500
N9	C29	1.358907
C10	C12	1.506615
C10	C11	1.506017
C10	H35	1.083144
C10	C13	1.474235
C11	H37	1.081848
C11	C12	1.486796
C11	H36	1.082087
C12	H39	1.082742
C12	H38	1.081791
C13	C14	1.483348
C14	C16	1.389493
C14	C15	1.391837
C15	H40	1.082818
C15	C17	1.385438
C16	C18	1.387517
C16	H41	1.082349
C17	C19	1.386454
C17	H42	1.081382
C18	C19	1.384921
C18	H43	1.081333
C20	H45	1.093735
C20	C21	1.499879
C20	H44	1.090707
C21	C22	1.388118
C21	C23	1.392204
C22	H46	1.082817
C22	C25	1.388150
C23	H47	1.083017
C23	C26	1.381899
C24	C25	1.392044
C24	C26	1.395199
C25	H48	1.077561
C26	H49	1.083103
C28	C30	1.387873
C28	C29	1.490813
C28	C31	1.386616
C30	C32	1.377714
C31	C33	1.378716
C32	C34	1.387676
C32	H52	1.081347
C33	C34	1.386813
C33	H53	1.081343
C34	H54	1.080982

Solvation input


CPCM Dielectric	-0.04989875Eh
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	-2014.65102934	Eh
Nuclear Repulsion	3414.09283612	Eh
Electronic Energy	-5428.74386546	Eh
One Electron Energy	-9548.14490678	Eh
Two Electron Energy	4119.40104133	Eh
Potential Energy	-4022.32327825	Eh
Kinetic Energy	2007.67224891	Eh
Virial Ratio	2.00347606
Dispersion correction	-0.027448779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.27470	30.74714	2.47244
y	-4.52301	3.46154	-1.06147
z	11.16306	-10.78526	0.37780
μ [Debye]			6.90622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65102934	Eh
Final Single Point Energy	-2014.67847812
CPCM Dielectric	-0.04989875	Eh
Nuclear Repulsion	3414.09283612	Eh
Dispersion correction	-0.027448779	Eh

Report data

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