Flucycloxuron_E_CONF32_gas

Title:	Flucycloxuron_E_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344114
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_CONF32_gas
Cl	-6.324697	-1.020063	-5.686476
F	6.193262	-2.090965	1.073824
F	6.663553	2.464753	1.938705
O	-4.129267	0.950382	0.161455
O	2.965742	2.118063	-0.929732
O	4.191713	-0.125222	2.336427
N	-4.046787	-0.280238	0.737464
N	2.173427	1.059737	0.942457
N	4.437492	1.059523	0.403423
C	-4.497610	-2.585685	0.613809
C	-4.177563	-2.795408	2.056967
C	-5.593004	-2.914324	1.601748
C	-4.449945	-1.234377	-0.000463
C	-4.908643	-1.128437	-1.404596
C	-6.049761	-1.823561	-1.798069
C	-4.209366	-0.401762	-2.367408
C	-6.499122	-1.786667	-3.107478
C	-4.637736	-0.372976	-3.683035
C	-5.785541	-1.060645	-4.045682
C	-3.466891	1.899336	0.980097
C	-1.977455	1.723145	0.972561
C	-1.340067	0.962754	1.945618
C	-1.198137	2.266835	-0.039889
C	0.799698	1.316174	0.887731
C	0.025985	0.763515	1.908927
C	0.173493	2.077579	-0.097570
C	3.122155	1.465010	0.072587
C	6.382265	0.192865	1.501679
C	4.893352	0.350408	1.472974
C	6.975248	-1.050763	1.345946
C	7.219221	1.264288	1.770297
C	8.340115	-1.233023	1.436933
C	8.588153	1.129078	1.877886
C	9.138010	-0.131856	1.707652
H	-4.224681	-3.384409	-0.066990
H	-3.900334	-1.927597	2.637727
H	-3.645780	-3.700654	2.317125
H	-6.046244	-3.895993	1.551705
H	-6.274894	-2.116394	1.866396
H	-6.605024	-2.399578	-1.069224
H	-3.310232	0.133687	-2.098786
H	-7.393376	-2.321568	-3.395257
H	-4.081460	0.183628	-4.424374
H	-3.745297	2.866843	0.559134
H	-3.858980	1.849892	2.000799
H	-1.920849	0.513238	2.740758
H	-1.667913	2.864140	-0.812824
H	0.498556	0.167781	2.681494
H	0.740964	2.521134	-0.898444
H	2.498195	0.501659	1.724479
H	5.114099	1.384316	-0.271073
H	8.764365	-2.217420	1.299672
H	9.203625	1.990618	2.094698
H	10.208605	-0.259138	1.786229

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	1.727582
F2	C30	1.329501
F3	C31	1.333508
O4	C20	1.417544
O4	N7	1.361255
O5	C27	1.206477
O6	C29	1.209989
N7	C13	1.271792
N8	C24	1.398530
N8	C27	1.349446
N8	H50	1.014142
N9	C27	1.415621
N9	H51	1.009075
N9	C29	1.361834
C10	C11	1.493023
C10	C12	1.511263
C10	C13	1.485138
C10	H35	1.084407
C11	H36	1.080386
C11	H37	1.081640
C11	C12	1.491589
C12	H39	1.082453
C12	H38	1.082407
C13	C14	1.480951
C14	C16	1.394293
C14	C15	1.392899
C15	C17	1.384860
C15	H40	1.082279
C16	H41	1.080419
C16	C18	1.383909
C17	H42	1.081030
C17	C19	1.384389
C18	C19	1.386311
C18	H43	1.081127
C20	C21	1.499840
C20	H45	1.094537
C20	H44	1.091233
C21	C23	1.388521
C21	C22	1.389711
C22	C25	1.380993
C22	H46	1.082414
C23	H47	1.083924
C23	C26	1.385826
C24	C26	1.393804
C24	C25	1.395315
C25	H48	1.084012
C26	H49	1.077109
C28	C30	1.386540
C28	C29	1.497500
C28	C31	1.385856
C30	C32	1.379985
C31	C33	1.379794
C32	C34	1.386540
C32	H52	1.080679
C33	H53	1.080770
C33	C34	1.386101
C34	H54	1.080994

Total SCF energy

	Value	Units
Total Energy	-2014.63086714	Eh
Nuclear Repulsion	3295.12237332	Eh
Electronic Energy	-5309.75324046	Eh
One Electron Energy	-9309.20309539	Eh
Two Electron Energy	3999.44985493	Eh
Potential Energy	-4022.36815759	Eh
Kinetic Energy	2007.73729045	Eh
Virial Ratio	2.00343351
Dispersion correction	-0.025253165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.31280	25.25562	1.94282
y	-5.69377	5.13808	-0.55568
z	14.86833	-14.04273	0.82561
μ [Debye]			5.54843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63086714	Eh
Final Single Point Energy	-2014.65612031
Nuclear Repulsion	3295.12237332	Eh
Dispersion correction	-0.025253165	Eh

Report data

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