Flucycloxuron_E_CONF98_gas

Title:	Flucycloxuron_E_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344064
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_CONF98_gas
Cl	-6.247365	-2.837101	-5.337079
F	5.980945	-0.151174	3.490065
F	6.750841	0.956311	-0.976334
O	-4.134892	1.087988	-0.590130
O	2.711560	3.082992	2.343939
O	4.235573	-0.173113	0.280610
N	-4.353080	0.252595	0.467100
N	2.101376	1.396219	0.917378
N	4.297512	1.642170	1.656708
C	-5.006324	-1.873468	1.234719
C	-3.782146	-2.510046	1.853253
C	-4.615073	-1.557738	2.641446
C	-4.827924	-0.882480	0.143988
C	-5.173285	-1.328694	-1.224930
C	-5.928807	-0.545983	-2.096108
C	-4.767959	-2.591830	-1.649757
C	-6.267455	-1.010303	-3.354862
C	-5.083787	-3.059952	-2.914334
C	-5.835791	-2.262934	-3.761106
C	-3.443644	2.235830	-0.154185
C	-1.998294	1.980750	0.174068
C	-1.362104	2.716211	1.162476
C	-1.244050	1.051501	-0.533685
C	0.736705	1.641721	0.720150
C	-0.012114	2.567192	1.441764
C	0.100048	0.882030	-0.262564
C	2.960223	2.109593	1.675134
C	6.314130	0.407046	1.247390
C	4.844822	0.578062	1.008063
C	6.828004	0.012038	2.472958
C	7.216511	0.560696	0.204533
C	8.173278	-0.222982	2.673751
C	8.570447	0.345648	0.360904
C	9.037711	-0.051223	1.604440
H	-5.861388	-2.526624	1.099692
H	-2.818382	-2.161006	1.504839
H	-3.822887	-3.565021	2.092122
H	-5.243431	-1.956068	3.426833
H	-4.213338	-0.574138	2.839156
H	-6.274587	0.430677	-1.790178
H	-4.186421	-3.219469	-0.986797
H	-6.863006	-0.399520	-4.019058
H	-4.750392	-4.036688	-3.236222
H	-3.520905	2.934831	-0.991074
H	-3.952331	2.689245	0.703078
H	-1.929726	3.434549	1.742819
H	-1.705949	0.451046	-1.307021
H	0.440507	3.164340	2.215625
H	0.667013	0.153084	-0.830535
H	2.500812	0.618368	0.404202
H	4.904660	2.215642	2.222760
H	8.529296	-0.537253	3.644738
H	9.240306	0.485547	-0.475673
H	10.095123	-0.228690	1.742679

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	1.727065
F2	C30	1.333662
F3	C31	1.329589
O4	C20	1.409047
O4	N7	1.364999
O5	C27	1.206913
O6	C29	1.210222
N7	C13	1.272114
N8	H50	1.013879
N8	C24	1.400535
N8	C27	1.349339
N9	C27	1.416745
N9	H51	1.008917
N9	C29	1.361108
C10	H35	1.084426
C10	C12	1.493869
C10	C11	1.512094
C10	C13	1.484445
C11	H37	1.082447
C11	H36	1.082618
C11	C12	1.490606
C12	H38	1.081819
C12	H39	1.080717
C13	C14	1.480648
C14	C15	1.393701
C14	C16	1.392939
C15	C17	1.383740
C15	H40	1.080288
C16	H41	1.082420
C16	C18	1.384933
C17	H42	1.081154
C17	C19	1.385804
C18	C19	1.384836
C18	H43	1.081100
C20	H45	1.095102
C20	C21	1.503946
C20	H44	1.093140
C21	C23	1.390432
C21	C22	1.386575
C22	C25	1.386608
C22	H46	1.083975
C23	H47	1.082564
C23	C26	1.381603
C24	C25	1.392104
C24	C26	1.395776
C25	H48	1.077178
C26	H49	1.084160
C28	C30	1.386404
C28	C31	1.387606
C28	C29	1.498463
C30	C32	1.380331
C31	C33	1.379797
C32	H52	1.080894
C32	C34	1.385703
C33	H53	1.080807
C33	C34	1.386443
C34	H54	1.081076

Total SCF energy

	Value	Units
Total Energy	-2014.63127337	Eh
Nuclear Repulsion	3288.47987116	Eh
Electronic Energy	-5303.11114454	Eh
One Electron Energy	-9295.92257766	Eh
Two Electron Energy	3992.81143313	Eh
Potential Energy	-4022.34530847	Eh
Kinetic Energy	2007.71403510	Eh
Virial Ratio	2.00344533
Dispersion correction	-0.025042385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.61795	23.36466	1.74672
y	0.27395	-0.70997	-0.43603
z	14.27035	-13.68530	0.58505
μ [Debye]			4.81160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63127337	Eh
Final Single Point Energy	-2014.65631576
Nuclear Repulsion	3288.47987116	Eh
Dispersion correction	-0.025042385	Eh

Report data

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