Flucycloxuron_E_CONF137_gas

Title:	Flucycloxuron_E_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344148
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_CONF137_gas
Cl	-5.292100	-5.472063	1.478675
F	6.546144	2.215391	1.907313
F	5.333771	-0.914038	-1.319490
O	-4.542021	0.895713	0.562718
O	2.245400	2.933759	-1.358042
O	3.884859	0.418383	1.506353
N	-4.404130	0.904894	-0.796167
N	1.705022	1.702266	0.498886
N	3.878107	1.773216	-0.329069
C	-4.334595	-0.339369	-2.799627
C	-4.026467	0.864154	-3.629541
C	-2.947645	-0.130631	-3.359262
C	-4.515558	-0.241006	-1.331172
C	-4.723763	-1.512320	-0.596462
C	-5.837888	-2.298959	-0.863402
C	-3.788945	-1.966315	0.329780
C	-6.026576	-3.512943	-0.222212
C	-3.956503	-3.184810	0.964243
C	-5.078358	-3.950917	0.686272
C	-3.954637	2.070695	1.090916
C	-2.459869	2.049639	0.956197
C	-1.820848	2.717498	-0.078652
C	-1.678467	1.284715	1.815920
C	0.320552	1.870994	0.597585
C	-0.448853	2.646175	-0.267040
C	-0.311210	1.196368	1.644440
C	2.531330	2.195779	-0.447614
C	5.903653	0.665119	0.293264
C	4.454609	0.928289	0.569366
C	6.904322	1.303232	1.006270
C	6.291164	-0.283640	-0.638270
C	8.242454	1.034225	0.799521
C	7.615225	-0.589216	-0.877130
C	8.585439	0.081558	-0.147787
H	-4.911345	-1.128497	-3.269103
H	-3.977048	1.817797	-3.123253
H	-4.452481	0.902863	-4.623374
H	-2.620355	-0.781149	-4.159590
H	-2.171989	0.146752	-2.656784
H	-6.580384	-1.959790	-1.575059
H	-2.911955	-1.370966	0.547536
H	-6.901289	-4.113112	-0.430177
H	-3.219970	-3.537417	1.672813
H	-4.375167	2.956757	0.604870
H	-4.254995	2.085057	2.140104
H	-2.408490	3.309202	-0.769514
H	-2.143104	0.746367	2.633768
H	0.006499	3.184016	-1.081825
H	0.275204	0.595063	2.329819
H	2.137133	1.103608	1.194232
H	4.462537	2.155273	-1.057583
H	8.995165	1.559007	1.370730
H	7.875428	-1.337015	-1.612893
H	9.628654	-0.143316	-0.320457

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	1.728431
F2	C30	1.331242
F3	C31	1.333441
O4	N7	1.365894
O4	C20	1.415837
O5	C27	1.206337
O6	C29	1.209365
N7	C13	1.269541
N8	C24	1.398202
N8	C27	1.349890
N8	H50	1.014208
N9	C27	1.416482
N9	H51	1.009088
N9	C29	1.361412
C10	C11	1.494044
C10	C13	1.482829
C10	C12	1.510097
C10	H35	1.084330
C11	H36	1.080835
C11	H37	1.081984
C11	C12	1.492148
C12	H39	1.082617
C12	H38	1.082043
C13	C14	1.483033
C14	C15	1.389724
C14	C16	1.392092
C15	C17	1.385816
C15	H40	1.082955
C16	H41	1.082113
C16	C18	1.383961
C17	C19	1.384298
C17	H42	1.081007
C18	C19	1.386631
C18	H43	1.081149
C20	C21	1.500974
C20	H45	1.091429
C20	H44	1.094620
C21	C23	1.390979
C21	C22	1.387550
C22	C25	1.386704
C22	H46	1.082925
C23	H47	1.083781
C23	C26	1.380798
C24	C25	1.393006
C24	C26	1.396477
C25	H48	1.077262
C26	H49	1.084063
C28	C29	1.498406
C28	C31	1.384942
C28	C30	1.384523
C30	C32	1.380474
C31	C33	1.379699
C32	C34	1.386581
C32	H52	1.080856
C33	H53	1.080859
C33	C34	1.386793
C34	H54	1.081055

Total SCF energy

	Value	Units
Total Energy	-2014.62892467	Eh
Nuclear Repulsion	3363.80083420	Eh
Electronic Energy	-5378.42975887	Eh
One Electron Energy	-9446.41738058	Eh
Two Electron Energy	4067.98762171	Eh
Potential Energy	-4022.36635240	Eh
Kinetic Energy	2007.73742773	Eh
Virial Ratio	2.00343247
Dispersion correction	-0.026482627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.38614	22.41988	2.03374
y	11.99838	-12.10093	-0.10255
z	-13.94843	13.43378	-0.51466
μ [Debye]			5.33866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.62892467	Eh
Final Single Point Energy	-2014.6554073
Nuclear Repulsion	3363.8008342	Eh
Dispersion correction	-0.026482627	Eh

Report data

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