Flucycloxuron_E_CONF106_gas

Title:	Flucycloxuron_E_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344159
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_CONF106_gas
Cl	-6.098113	-0.662850	-6.125622
F	6.639317	-0.475933	-0.806352
F	6.624883	1.359194	3.482518
O	-3.932607	1.033175	-0.188089
O	2.439245	-0.773704	2.977123
O	4.712117	1.531553	0.386333
N	-4.136112	-0.165576	0.420244
N	2.267467	0.832084	1.348051
N	4.328236	-0.021509	2.010691
C	-5.021666	-2.343151	0.320094
C	-4.858583	-2.552907	1.788962
C	-6.231657	-2.410114	1.223020
C	-4.664310	-1.052956	-0.322767
C	-5.000290	-0.912426	-1.757710
C	-4.112548	-0.367039	-2.684380
C	-6.228261	-1.386578	-2.214572
C	-4.443340	-0.297460	-4.026524
C	-6.578568	-1.304070	-3.551659
C	-5.678921	-0.759566	-4.452697
C	-3.296236	1.923166	0.714224
C	-1.838714	1.625276	0.908847
C	-1.408653	0.722593	1.873375
C	-0.874149	2.228093	0.109639
C	0.888335	1.041344	1.251116
C	-0.067752	0.424266	2.055984
C	0.467870	1.946238	0.275923
C	2.919438	-0.024991	2.161693
C	6.581662	0.438260	1.338359
C	5.119269	0.722133	1.188711
C	7.298697	-0.130417	0.295432
C	7.290235	0.787441	2.477503
C	8.655246	-0.369763	0.377417
C	8.648447	0.574977	2.600440
C	9.321061	-0.010277	1.539301
H	-4.862363	-3.207050	-0.316212
H	-4.458450	-1.734424	2.369977
H	-4.537758	-3.533657	2.113562
H	-6.867939	-3.283564	1.160521
H	-6.757843	-1.482736	1.410714
H	-3.145327	-0.007012	-2.364543
H	-6.930375	-1.819805	-1.514041
H	-3.743408	0.116363	-4.739187
H	-7.540540	-1.663508	-3.889702
H	-3.427747	2.909697	0.266390
H	-3.824391	1.916484	1.672275
H	-2.139258	0.232906	2.504330
H	-1.171011	2.937428	-0.653906
H	0.222495	-0.278602	2.819034
H	1.198675	2.436632	-0.356870
H	2.851241	1.370895	0.717354
H	4.774236	-0.686342	2.624816
H	9.174838	-0.827617	-0.452465
H	9.163562	0.866687	3.504737
H	10.384438	-0.188297	1.618335

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	1.727355
F2	C30	1.329696
F3	C31	1.334035
O4	C20	1.418175
O4	N7	1.359591
O5	C27	1.206682
O6	C29	1.210266
N7	C13	1.272203
N8	C24	1.398282
N8	H50	1.014341
N8	C27	1.349688
N9	C27	1.416872
N9	H51	1.008994
N9	C29	1.361759
C10	C11	1.492705
C10	C12	1.511237
C10	C13	1.485118
C10	H35	1.084705
C11	H36	1.080555
C11	H37	1.081741
C11	C12	1.491983
C12	H39	1.082650
C12	H38	1.082440
C13	C14	1.480437
C14	C15	1.394364
C14	C16	1.393361
C15	H40	1.080477
C15	C17	1.384057
C16	C18	1.384675
C16	H41	1.082309
C17	C19	1.386299
C17	H42	1.081223
C18	H43	1.081138
C18	C19	1.384817
C20	C21	1.500329
C20	H45	1.094008
C20	H44	1.091372
C21	C22	1.389282
C21	C23	1.390147
C22	C25	1.385771
C22	H46	1.082442
C23	H47	1.083644
C23	C26	1.381343
C24	C26	1.395215
C24	C25	1.393808
C25	H48	1.077271
C26	H49	1.083969
C28	C30	1.387526
C28	C29	1.497188
C28	C31	1.386237
C30	C32	1.379940
C31	C33	1.380215
C32	C34	1.386548
C32	H52	1.080884
C33	H53	1.080829
C33	C34	1.385983
C34	H54	1.081068

Total SCF energy

	Value	Units
Total Energy	-2014.63099403	Eh
Nuclear Repulsion	3273.28195039	Eh
Electronic Energy	-5287.91294443	Eh
One Electron Energy	-9265.54401078	Eh
Two Electron Energy	3977.63106636	Eh
Potential Energy	-4022.35089629	Eh
Kinetic Energy	2007.71990225	Eh
Virial Ratio	2.00344226
Dispersion correction	-0.024921939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.36284	28.23188	1.86904
y	-5.68795	5.34371	-0.34424
z	14.17134	-13.64997	0.52137
μ [Debye]			5.00910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63099403	Eh
Final Single Point Energy	-2014.65591597
Nuclear Repulsion	3273.28195039	Eh
Dispersion correction	-0.024921939	Eh

Report data

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