Flucycloxuron_E_CONF369_gas

Title:	Flucycloxuron_E_CONF369_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344086
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_CONF369_gas
Cl	-3.227298	-5.792123	-1.401358
F	6.308696	-1.109840	1.037442
F	6.391486	3.344525	-0.343337
O	-4.151256	0.504675	0.171434
O	2.645447	3.099685	2.388016
O	4.169733	0.428783	-0.386196
N	-5.491546	0.544241	-0.053674
N	2.021053	1.607436	0.763908
N	4.256990	1.977785	1.283761
C	-7.430306	-0.543394	-0.813712
C	-8.233421	0.713902	-0.751203
C	-7.873815	0.147715	-2.083053
C	-5.986310	-0.554884	-0.463934
C	-5.260391	-1.827865	-0.675903
C	-4.310271	-2.318203	0.220396
C	-5.565952	-2.595998	-1.798565
C	-3.691301	-3.536883	0.003345
C	-4.939264	-3.807372	-2.036102
C	-4.004744	-4.274493	-1.127206
C	-3.674077	1.791918	0.502555
C	-2.179264	1.724169	0.606172
C	-1.501122	2.505409	1.530416
C	-1.426513	0.916766	-0.241250
C	0.625669	1.700082	0.767444
C	-0.117120	2.511853	1.620080
C	-0.048556	0.903254	-0.158671
C	2.896726	2.285716	1.533343
C	6.300810	1.121663	0.360917
C	4.804367	1.132724	0.366803
C	6.999663	-0.039547	0.659176
C	7.045204	2.225292	-0.026767
C	8.376718	-0.107163	0.601880
C	8.422692	2.200626	-0.109003
C	9.079140	1.023009	0.212211
H	-7.948180	-1.465059	-0.571775
H	-7.730857	1.612900	-0.424612
H	-9.259370	0.625132	-0.419884
H	-8.645813	-0.322713	-2.678336
H	-7.110756	0.657276	-2.657436
H	-4.052923	-1.758671	1.107110
H	-6.299820	-2.239401	-2.509477
H	-2.964857	-3.909830	0.711756
H	-5.178991	-4.383951	-2.918575
H	-3.973399	2.507878	-0.272044
H	-4.109010	2.137285	1.447260
H	-2.061107	3.134386	2.212686
H	-1.914295	0.281901	-0.968614
H	0.366698	3.135956	2.352906
H	0.514209	0.261513	-0.826985
H	2.427466	0.954746	0.102331
H	4.879967	2.498910	1.882033
H	8.883768	-1.027304	0.855812
H	8.963348	3.081828	-0.424235
H	10.158068	0.984189	0.156354

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	1.727073
F2	C30	1.328927
F3	C31	1.334259
O4	C20	1.412209
O4	N7	1.359638
O5	C27	1.206711
O6	C29	1.210496
N7	C13	1.273256
N8	C24	1.398461
N8	C27	1.348665
N8	H50	1.014327
N9	H51	1.008762
N9	C27	1.416838
N9	C29	1.361823
C10	C12	1.511806
C10	C11	1.493216
C10	H35	1.084524
C10	C13	1.485800
C11	C12	1.491210
C11	H37	1.081769
C11	H36	1.080477
C12	H39	1.082510
C12	H38	1.082426
C13	C14	1.480665
C14	C15	1.395174
C14	C16	1.394190
C15	H40	1.079614
C15	C17	1.383986
C16	C18	1.384409
C16	H41	1.082183
C17	H42	1.081044
C17	C19	1.385807
C18	C19	1.384782
C18	H43	1.081051
C20	H44	1.096447
C20	C21	1.499931
C20	H45	1.095862
C21	C22	1.387242
C21	C23	1.391639
C22	C25	1.386918
C22	H46	1.083830
C23	H47	1.081685
C23	C26	1.380495
C24	C25	1.392011
C24	C26	1.395422
C25	H48	1.077320
C26	H49	1.084057
C28	C30	1.387718
C28	C29	1.496495
C28	C31	1.386513
C30	C32	1.379904
C31	C33	1.380161
C32	C34	1.386552
C32	H52	1.080852
C33	H53	1.080832
C33	C34	1.385960
C34	H54	1.081070

Total SCF energy

	Value	Units
Total Energy	-2014.63092917	Eh
Nuclear Repulsion	3267.96018213	Eh
Electronic Energy	-5282.59111131	Eh
One Electron Energy	-9254.79845607	Eh
Two Electron Energy	3972.20734476	Eh
Potential Energy	-4022.35265337	Eh
Kinetic Energy	2007.72172419	Eh
Virial Ratio	2.00344132
Dispersion correction	-0.024435642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.43323	41.77694	1.34371
y	11.94380	-11.80833	0.13547
z	-2.54182	2.25463	-0.28719
μ [Debye]			3.50951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63092917	Eh
Final Single Point Energy	-2014.65536481
Nuclear Repulsion	3267.96018213	Eh
Dispersion correction	-0.024435642	Eh

Report data

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