Flucycloxuron_Z_CONF111_water

Title:	Flucycloxuron_Z_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343717
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_CONF111_water
Cl	5.866257	4.306801	2.278142
F	-6.804603	-0.973253	-1.198035
F	-5.282650	2.593678	1.402359
O	3.945761	-2.961372	-0.383856
O	-2.453139	-0.779546	-2.412852
O	-4.177582	-0.125062	1.293332
N	4.131959	-1.771448	0.258611
N	-2.132560	-1.141677	-0.178798
N	-4.021508	-0.042219	-0.979202
C	5.360612	-1.220771	-1.774265
C	4.408196	-1.340074	-2.929768
C	5.342405	-0.177627	-2.847294
C	4.817996	-0.935374	-0.420067
C	5.064840	0.364074	0.235947
C	4.152437	0.892634	1.150537
C	6.228219	1.082042	-0.034461
C	4.392881	2.101007	1.780508
C	6.485870	2.289312	0.595421
C	5.562222	2.790820	1.497909
C	2.939263	-3.714820	0.279996
C	1.589295	-3.074705	0.143360
C	0.873482	-2.648717	1.255246
C	1.038893	-2.849100	-1.113561
C	-0.891791	-1.788790	-0.150162
C	-0.351031	-2.019910	1.114828
C	-0.183862	-2.216811	-1.274415
C	-2.803714	-0.686112	-1.251128
C	-5.997064	0.789540	0.101961
C	-4.649704	0.162011	0.208748
C	-7.046269	0.182011	-0.572490
C	-6.278362	1.979895	0.759074
C	-8.318732	0.711164	-0.603117
C	-7.530707	2.554820	0.746911
C	-8.548811	1.904426	0.064268
H	6.199153	-1.910545	-1.784339
H	3.358496	-1.153752	-2.738646
H	4.599936	-2.115818	-3.659405
H	6.186634	-0.140954	-3.523076
H	4.917503	0.789988	-2.611086
H	3.232684	0.365261	1.364888
H	6.954733	0.698040	-0.738155
H	3.670435	2.501847	2.478355
H	7.398084	2.828617	0.380259
H	2.964631	-4.691363	-0.206044
H	3.196249	-3.857400	1.333627
H	1.276257	-2.804236	2.248757
H	1.569679	-3.174319	-2.000839
H	-0.890321	-1.694055	1.996525
H	-0.567321	-2.072615	-2.270446
H	-2.549196	-0.949179	0.726981
H	-4.486924	0.285795	-1.816856
H	-9.110740	0.198559	-1.131619
H	-7.706778	3.490066	1.260258
H	-9.539264	2.337260	0.050873

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	1.731877
F2	C30	1.335793
F3	C31	1.334911
O4	N7	1.365047
O4	C20	1.421767
O5	C27	1.217060
O6	C29	1.217223
N7	C13	1.276820
N8	H50	1.015419
N8	C24	1.399672
N8	C27	1.344574
N9	H51	1.012852
N9	C29	1.359252
N9	C27	1.404124
C10	C13	1.486518
C10	C12	1.496620
C10	H35	1.085836
C10	C11	1.502171
C11	C12	1.493597
C11	H36	1.083104
C11	H37	1.082087
C12	H38	1.082011
C12	H39	1.082873
C13	C14	1.476432
C14	C15	1.395826
C14	C16	1.393574
C15	C17	1.383778
C15	H40	1.081672
C16	C18	1.385870
C16	H41	1.081880
C17	C19	1.386745
C17	H42	1.081476
C18	H43	1.081332
C18	C19	1.385323
C20	H45	1.093851
C20	C21	1.500277
C20	H44	1.091107
C21	C22	1.389296
C21	C23	1.390572
C22	C25	1.383672
C22	H46	1.083272
C23	H47	1.083865
C23	C26	1.385927
C24	C25	1.395004
C24	C26	1.395819
C25	H48	1.083700
C26	H49	1.076992
C28	C29	1.490159
C28	C31	1.388478
C28	C30	1.387374
C30	C32	1.378442
C31	C33	1.378062
C32	C34	1.386439
C32	H52	1.081367
C33	C34	1.387642
C33	H53	1.081301
C34	H54	1.080982

Solvation input


CPCM Dielectric	-0.04779191Eh
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	-2014.65216978	Eh
Nuclear Repulsion	3332.19581511	Eh
Electronic Energy	-5346.84798488	Eh
One Electron Energy	-9384.50774353	Eh
Two Electron Energy	4037.65975864	Eh
Potential Energy	-4022.31231644	Eh
Kinetic Energy	2007.66014666	Eh
Virial Ratio	2.00348267
Dispersion correction	-0.025923401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.80474	-25.00740	-2.20266
y	-18.08188	18.43767	0.35579
z	-13.28251	12.71563	-0.56688
μ [Debye]			5.85147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65216978	Eh
Final Single Point Energy	-2014.67809318
CPCM Dielectric	-0.04779191	Eh
Nuclear Repulsion	3332.19581511	Eh
Dispersion correction	-0.025923401	Eh

Report data

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