Flucycloxuron_E_CONF290_gas

Title:	Flucycloxuron_E_CONF290_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344124
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_CONF290_gas
Cl	-5.663639	-2.042625	-5.554891
F	5.982079	-1.546292	0.317738
F	6.797075	2.650076	2.166735
O	-4.141334	1.224526	-0.349264
O	2.139126	-0.093154	2.992854
O	4.572639	1.665270	0.130512
N	-4.417542	0.347258	0.656536
N	2.072813	1.228998	1.122012
N	4.077387	0.392457	1.956725
C	-5.245980	-1.752222	1.271566
C	-6.446039	-2.647131	1.114760
C	-5.077302	-3.226108	1.022848
C	-4.891874	-0.755975	0.240400
C	-5.089174	-1.072252	-1.195838
C	-4.055396	-1.634984	-1.935272
C	-6.297871	-0.801506	-1.825051
C	-4.225981	-1.937588	-3.276131
C	-6.482039	-1.097309	-3.166274
C	-5.442189	-1.667182	-3.882491
C	-3.441967	2.342721	0.168696
C	-1.995693	2.053088	0.449289
C	-1.005705	2.409671	-0.457764
C	-1.605297	1.397731	1.611573
C	0.703354	1.464138	0.956112
C	0.324300	2.125559	-0.211160
C	-0.278937	1.097881	1.874589
C	2.668939	0.485158	2.076226
C	6.352477	0.563824	1.233323
C	4.915328	0.938347	1.034526
C	6.844411	-0.664932	0.825758
C	7.258940	1.471289	1.756488
C	8.180107	-0.997136	0.927811
C	8.602342	1.182342	1.882936
C	9.052059	-0.058879	1.458800
H	-5.033149	-1.407066	2.276048
H	-7.023368	-2.576729	0.202137
H	-7.037867	-2.838599	1.999749
H	-4.706216	-3.825496	1.843240
H	-4.731011	-3.545666	0.048447
H	-3.102744	-1.833492	-1.461284
H	-7.105628	-0.347586	-1.265305
H	-3.418364	-2.375088	-3.846371
H	-7.424193	-0.882510	-3.651029
H	-3.531517	3.109544	-0.602649
H	-3.945902	2.709867	1.067704
H	-1.272212	2.919733	-1.375737
H	-2.356658	1.107428	2.334345
H	1.076097	2.417869	-0.935184
H	-0.019278	0.588354	2.787407
H	2.688683	1.641340	0.430039
H	4.483463	-0.179261	2.682167
H	8.526365	-1.965051	0.594351
H	9.277590	1.915349	2.301201
H	10.102256	-0.300056	1.545952

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	1.728271
F2	C30	1.333603
F3	C31	1.330850
O4	C20	1.416953
O4	N7	1.362910
O5	C27	1.206380
O6	C29	1.209584
N7	C13	1.270938
N8	C24	1.399368
N8	H50	1.013977
N8	C27	1.348773
N9	H51	1.008972
N9	C27	1.416545
N9	C29	1.360365
C10	H35	1.083242
C10	C12	1.504212
C10	C11	1.505188
C10	C13	1.476889
C11	H36	1.082195
C11	H37	1.081724
C11	C12	1.488994
C12	H39	1.082355
C12	H38	1.081672
C13	C14	1.483825
C14	C16	1.389302
C14	C15	1.390010
C15	H40	1.082412
C15	C17	1.385125
C16	H41	1.082511
C16	C18	1.385748
C17	C19	1.385624
C17	H42	1.081122
C18	H43	1.081101
C18	C19	1.385283
C20	C21	1.501442
C20	H45	1.094058
C20	H44	1.091334
C21	C23	1.390254
C21	C22	1.389235
C22	H46	1.083450
C22	C25	1.382189
C23	C26	1.385034
C23	H47	1.082229
C24	C26	1.393786
C24	C25	1.394161
C25	H48	1.083907
C26	H49	1.077162
C28	C30	1.384901
C28	C29	1.498394
C28	C31	1.385233
C30	C32	1.380166
C31	C33	1.379931
C32	C34	1.386570
C32	H52	1.080717
C33	H53	1.080835
C33	C34	1.386638
C34	H54	1.081053

Total SCF energy

	Value	Units
Total Energy	-2014.62993135	Eh
Nuclear Repulsion	3295.78892221	Eh
Electronic Energy	-5310.41885356	Eh
One Electron Energy	-9310.57686653	Eh
Two Electron Energy	4000.15801297	Eh
Potential Energy	-4022.37982857	Eh
Kinetic Energy	2007.74989721	Eh
Virial Ratio	2.00342674
Dispersion correction	-0.025310561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.30433	29.00999	1.70567
y	-3.73208	3.30931	-0.42277
z	11.71074	-11.20862	0.50212
μ [Debye]			4.64542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.62993135	Eh
Final Single Point Energy	-2014.65524191
Nuclear Repulsion	3295.78892221	Eh
Dispersion correction	-0.025310561	Eh

Report data

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