Flucycloxuron_E_CONF375_gas

Title:	Flucycloxuron_E_CONF375_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344083
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_CONF375_gas
Cl	-2.195573	-1.001886	-4.975794
F	5.637268	1.088159	2.987536
F	4.589555	-1.680426	-0.620818
O	-5.120045	1.340673	0.158691
O	1.769236	1.855102	-1.259946
O	2.982643	0.023238	2.250464
N	-5.182450	0.242973	0.987885
N	1.049488	1.313343	0.847412
N	3.222847	0.865538	0.145861
C	-4.890894	-2.064108	1.213965
C	-5.169149	-3.389432	0.556781
C	-3.828018	-3.127918	1.145895
C	-4.775118	-0.822007	0.423436
C	-4.161403	-0.864933	-0.928090
C	-2.802379	-0.602020	-1.061596
C	-4.906597	-1.161177	-2.061940
C	-2.191584	-0.639022	-2.303835
C	-4.306671	-1.206541	-3.310870
C	-2.950291	-0.946579	-3.421522
C	-4.536845	2.427018	0.854210
C	-3.044925	2.267605	0.904994
C	-2.258379	2.653753	-0.172241
C	-2.426328	1.598067	1.954159
C	-0.299694	1.679925	0.812351
C	-0.902164	2.379389	-0.232459
C	-1.075151	1.306340	1.911227
C	1.945332	1.390713	-0.159880
C	5.067824	-0.268724	1.177940
C	3.652519	0.207491	1.259305
C	6.010155	0.177833	2.094797
C	5.483934	-1.215965	0.254352
C	7.315421	-0.268923	2.087308
C	6.775561	-1.700366	0.218519
C	7.686490	-1.213640	1.142724
H	-5.349536	-1.902447	2.181868
H	-5.244325	-3.422932	-0.522125
H	-5.845790	-4.060074	1.069031
H	-3.560307	-3.614371	2.074284
H	-2.998939	-2.982002	0.465810
H	-2.212417	-0.355300	-0.187997
H	-5.969042	-1.350247	-1.976134
H	-1.137261	-0.418258	-2.399103
H	-4.890548	-1.436133	-4.191262
H	-4.815804	3.317957	0.288915
H	-4.965667	2.509465	1.858481
H	-2.716288	3.168712	-1.008136
H	-3.010468	1.276128	2.807253
H	-0.332455	2.694230	-1.090690
H	-0.619186	0.769077	2.735039
H	1.377506	0.871773	1.699538
H	3.869950	0.978200	-0.619988
H	8.022458	0.115938	2.808642
H	7.055478	-2.444137	-0.513881
H	8.704145	-1.578088	1.127589

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	1.728705
F2	C30	1.328428
F3	C31	1.334751
O4	C20	1.415632
O4	N7	1.377099
O5	C27	1.206985
O6	C29	1.210405
N7	C13	1.272283
N8	C24	1.398536
N8	H50	1.014248
N8	C27	1.350244
N9	C29	1.362865
N9	C27	1.414684
N9	H51	1.008940
C10	C12	1.505334
C10	C11	1.505258
C10	H35	1.083200
C10	C13	1.476873
C11	H37	1.081667
C11	C12	1.487978
C11	H36	1.082041
C12	H39	1.082210
C12	H38	1.081763
C13	C14	1.484962
C14	C15	1.390645
C14	C16	1.388773
C15	H40	1.082636
C15	C17	1.384773
C16	H41	1.082543
C16	C18	1.386288
C17	H42	1.081392
C17	C19	1.385443
C18	H43	1.081071
C18	C19	1.385493
C20	C21	1.501272
C20	H45	1.095101
C20	H44	1.091398
C21	C23	1.389853
C21	C22	1.388596
C22	H46	1.083321
C22	C25	1.384999
C23	H47	1.082882
C23	C26	1.382978
C24	C26	1.395861
C24	C25	1.394219
C25	H48	1.077151
C26	H49	1.084076
C28	C29	1.495490
C28	C30	1.388534
C28	C31	1.386877
C30	C32	1.379625
C31	C33	1.379938
C32	H52	1.080899
C32	C34	1.386514
C33	H53	1.080721
C33	C34	1.385947
C34	H54	1.081052

Total SCF energy

	Value	Units
Total Energy	-2014.62698661	Eh
Nuclear Repulsion	3512.87199114	Eh
Electronic Energy	-5527.49897775	Eh
One Electron Energy	-9744.60164144	Eh
Two Electron Energy	4217.10266369	Eh
Potential Energy	-4022.36813929	Eh
Kinetic Energy	2007.74115268	Eh
Virial Ratio	2.00342964
Dispersion correction	-0.029751344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.90370	29.88537	1.98167
y	-5.09418	4.19552	-0.89866
z	11.56123	-10.88839	0.67284
μ [Debye]			5.78912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.62698661	Eh
Final Single Point Energy	-2014.65673795
Nuclear Repulsion	3512.87199114	Eh
Dispersion correction	-0.029751344	Eh

Report data

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