Flucycloxuron_E_CONF328_gas

Title:	Flucycloxuron_E_CONF328_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344108
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_CONF328_gas
Cl	-2.285622	-0.535079	-5.343284
F	4.800636	-1.428477	3.143337
F	5.582717	1.290570	-0.558269
O	-5.155005	1.067086	0.184968
O	1.047984	-0.313604	-0.786919
O	3.402751	1.211728	2.261496
N	-4.917583	-0.081083	0.921734
N	1.009485	1.162401	0.958764
N	2.945207	-0.002185	0.385085
C	-3.926211	-2.215117	1.011553
C	-2.773030	-2.121744	1.986340
C	-4.163514	-2.333426	2.481375
C	-4.302874	-0.986528	0.272355
C	-3.841834	-0.889468	-1.131061
C	-4.697734	-0.549202	-2.174508
C	-2.499098	-1.126729	-1.412680
C	-4.224737	-0.451073	-3.472209
C	-2.008409	-1.007274	-2.702041
C	-2.879980	-0.674907	-3.725858
C	-4.596262	2.163047	0.881582
C	-3.096852	2.048249	0.924133
C	-2.414271	1.851865	2.115619
C	-2.377463	2.000855	-0.265417
C	-0.358529	1.487407	0.922290
C	-1.055894	1.574643	2.121082
C	-1.022055	1.733260	-0.275290
C	1.582229	0.263937	0.129636
C	5.155440	-0.052552	1.296322
C	3.752008	0.462332	1.379587
C	5.641689	-0.959591	2.224584
C	6.039461	0.412666	0.336624
C	6.947944	-1.404106	2.204583
C	7.356459	0.003696	0.282909
C	7.799021	-0.909862	1.227441
H	-3.976705	-3.123460	0.421782
H	-2.327447	-1.144495	2.125170
H	-2.073139	-2.946737	2.019602
H	-4.427575	-3.312235	2.859256
H	-4.663724	-1.510324	2.971381
H	-5.745320	-0.365998	-1.980492
H	-1.808656	-1.367863	-0.615872
H	-4.895657	-0.194803	-4.280389
H	-0.955832	-1.158646	-2.895794
H	-4.915705	3.045824	0.324023
H	-5.008895	2.231329	1.894793
H	-2.954508	1.873394	3.054245
H	-2.888612	2.143577	-1.209625
H	-0.546036	1.387438	3.058556
H	-0.492108	1.689983	-1.214690
H	1.563045	1.491008	1.740637
H	3.338302	-0.659273	-0.271693
H	7.288423	-2.119660	2.939738
H	8.016494	0.394997	-0.478424
H	8.826608	-1.244848	1.200642

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	1.728838
F2	C30	1.330914
F3	C31	1.334228
O4	C20	1.413717
O4	N7	1.384733
O5	C27	1.207909
O6	C29	1.208858
N7	C13	1.272553
N8	C27	1.350084
N8	H50	1.012787
N8	C24	1.406564
N9	C27	1.412014
N9	H51	1.008784
N9	C29	1.362255
C10	C11	1.512863
C10	C12	1.493548
C10	C13	1.482471
C10	H35	1.084189
C11	H36	1.082974
C11	H37	1.082390
C11	C12	1.491078
C12	H39	1.080654
C12	H38	1.081938
C13	C14	1.480390
C14	C16	1.392315
C14	C15	1.391807
C15	C17	1.384696
C15	H40	1.081038
C16	C18	1.384737
C16	H41	1.081554
C17	H42	1.081186
C17	C19	1.386655
C18	H43	1.080913
C18	C19	1.385029
C20	H44	1.091884
C20	C21	1.504400
C20	H45	1.096141
C21	C22	1.387127
C21	C23	1.390969
C22	H46	1.083207
C22	C25	1.386387
C23	H47	1.083130
C23	C26	1.381606
C24	C26	1.391010
C24	C25	1.389615
C25	H48	1.083447
C26	H49	1.079439
C28	C30	1.385939
C28	C29	1.497217
C28	C31	1.385259
C30	C32	1.379962
C31	C33	1.380082
C32	C34	1.386873
C32	H52	1.080924
C33	C34	1.386575
C33	H53	1.080921
C34	H54	1.081142

Total SCF energy

	Value	Units
Total Energy	-2014.62399917	Eh
Nuclear Repulsion	3562.04445643	Eh
Electronic Energy	-5576.66845560	Eh
One Electron Energy	-9843.27599958	Eh
Two Electron Energy	4266.60754398	Eh
Potential Energy	-4022.37346198	Eh
Kinetic Energy	2007.74946281	Eh
Virial Ratio	2.00342400
Dispersion correction	-0.032021979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.09628	26.27617	2.17989
y	-3.70303	3.10470	-0.59833
z	15.45001	-14.80431	0.64570
μ [Debye]			5.97557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.62399917	Eh
Final Single Point Energy	-2014.65602115
Nuclear Repulsion	3562.04445643	Eh
Dispersion correction	-0.032021979	Eh

Report data

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