Flucycloxuron_E_CONF344_water

Title:	Flucycloxuron_E_CONF344_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343853
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_CONF344_water
Cl	-3.647888	-2.008474	-5.506701
F	5.668698	-1.146700	-0.690918
F	6.046236	1.787360	2.932640
O	-4.600377	1.438160	-0.289724
O	1.716384	0.566873	3.294450
O	3.958690	1.100803	-0.144854
N	-4.806951	0.482125	0.681682
N	1.553115	1.266572	1.124910
N	3.569669	0.517532	2.022751
C	-5.085204	-1.782902	1.187162
C	-5.768152	-3.066608	0.798747
C	-4.312903	-3.074405	1.104656
C	-4.824773	-0.704628	0.214997
C	-4.550183	-1.029878	-1.205824
C	-3.239891	-0.999628	-1.675486
C	-5.578216	-1.356763	-2.082018
C	-2.955065	-1.301558	-2.996900
C	-5.307269	-1.658942	-3.408956
C	-3.995927	-1.628466	-3.852891
C	-3.941407	2.562675	0.278283
C	-2.493967	2.272822	0.546693
C	-2.038670	1.965967	1.821140
C	-1.575198	2.233880	-0.499641
C	0.194379	1.587125	1.012316
C	-0.713534	1.630236	2.068683
C	-0.254232	1.900127	-0.273979
C	2.202875	0.787107	2.200508
C	5.790833	0.321204	1.127766
C	4.360772	0.695172	0.929640
C	6.403151	-0.587065	0.271368
C	6.590809	0.880675	2.115890
C	7.726211	-0.951274	0.395311
C	7.921133	0.554809	2.273392
C	8.478755	-0.371089	1.405316
H	-5.294784	-1.416427	2.184717
H	-6.073341	-3.204076	-0.230043
H	-6.452080	-3.484050	1.525668
H	-3.977227	-3.501874	2.039967
H	-3.621041	-3.197670	0.280805
H	-2.428683	-0.743620	-1.005664
H	-6.603894	-1.374495	-1.736704
H	-1.933482	-1.279743	-3.350815
H	-6.114037	-1.911727	-4.083107
H	-4.048598	3.354100	-0.464787
H	-4.452624	2.883316	1.190513
H	-2.729273	1.989676	2.655379
H	-1.893196	2.466361	-1.509043
H	-0.415382	1.409474	3.079753
H	0.441285	1.878508	-1.104539
H	2.100870	1.363431	0.275469
H	3.996794	0.126132	2.852998
H	8.156687	-1.674976	-0.283016
H	8.507158	1.018380	3.054951
H	9.518816	-0.644004	1.515519

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	1.732231
F2	C30	1.333644
F3	C31	1.336308
O4	C20	1.421762
O4	N7	1.378516
O5	C27	1.217327
O6	C29	1.216858
N7	C13	1.275341
N8	C24	1.400570
N8	H50	1.015366
N8	C27	1.344985
N9	H51	1.012393
N9	C27	1.404419
N9	C29	1.360989
C10	C12	1.507062
C10	C11	1.505053
C10	H35	1.083210
C10	C13	1.474993
C11	H37	1.081864
C11	C12	1.487075
C11	H36	1.081872
C12	H39	1.082866
C12	H38	1.081765
C13	C14	1.483213
C14	C16	1.389756
C14	C15	1.392251
C15	H40	1.082710
C15	C17	1.385071
C16	C18	1.387620
C16	H41	1.082392
C17	H42	1.081371
C17	C19	1.386717
C18	C19	1.384783
C18	H43	1.081321
C20	H45	1.093763
C20	C21	1.500380
C20	H44	1.090870
C21	C22	1.387685
C21	C23	1.393007
C22	H46	1.083259
C22	C25	1.389237
C23	H47	1.083542
C23	C26	1.381038
C24	C25	1.393584
C24	C26	1.397776
C25	H48	1.076983
C26	H49	1.083532
C28	C31	1.389013
C28	C30	1.390433
C28	C29	1.491369
C30	C32	1.377860
C31	C33	1.378680
C32	C34	1.386740
C32	H52	1.081287
C33	C34	1.386285
C33	H53	1.081276
C34	H54	1.080904

Solvation input


CPCM Dielectric	-0.04930114Eh
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	-2014.65141061	Eh
Nuclear Repulsion	3381.36228541	Eh
Electronic Energy	-5396.01369602	Eh
One Electron Energy	-9482.61797636	Eh
Two Electron Energy	4086.60428034	Eh
Potential Energy	-4022.29137461	Eh
Kinetic Energy	2007.63996400	Eh
Virial Ratio	2.00349238
Dispersion correction	-0.026883118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.06311	30.54657	2.48346
y	-3.51014	2.45991	-1.05023
z	11.87809	-11.39749	0.48059
μ [Debye]			6.96172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65141061	Eh
Final Single Point Energy	-2014.67829372
CPCM Dielectric	-0.04930114	Eh
Nuclear Repulsion	3381.36228541	Eh
Dispersion correction	-0.026883118	Eh

Report data

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