Flucycloxuron_Z_CONF4_gas

Title:	Flucycloxuron_Z_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343813
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_Z_CONF4_gas
Cl	5.949835	4.465818	1.595190
F	-4.647700	2.539411	-0.701353
F	-7.249985	-1.294674	-0.199961
O	3.909607	-2.994648	-0.302694
O	-2.296503	-0.040096	2.362227
O	-4.331143	-1.023975	-1.111038
N	4.128224	-1.756315	0.204732
N	-2.140854	-1.317393	0.464423
N	-3.987923	0.034706	0.878119
C	5.237034	-1.392524	-1.935224
C	4.223324	-1.703395	-2.993940
C	5.064602	-0.475159	-3.109183
C	4.769601	-0.985996	-0.581765
C	5.045365	0.368241	-0.064094
C	4.213049	0.951186	0.892327
C	6.156026	1.086101	-0.500930
C	4.483991	2.207716	1.401281
C	6.443397	2.342228	0.008114
C	5.603993	2.896380	0.959361
C	3.034188	-3.704234	0.559230
C	1.658247	-3.108434	0.582924
C	1.235178	-2.317579	1.641151
C	0.791476	-3.277024	-0.491404
C	-0.868669	-1.886165	0.572463
C	-0.011792	-1.711570	1.656525
C	-0.452802	-2.679230	-0.499006
C	-2.727741	-0.444314	1.310359
C	-5.911883	0.599075	-0.436470
C	-4.669786	-0.219581	-0.272576
C	-5.849714	1.961315	-0.685298
C	-7.166859	0.009343	-0.445401
C	-6.974117	2.724004	-0.926420
C	-8.319543	0.733371	-0.673158
C	-8.208951	2.093967	-0.916744
H	6.123098	-2.020667	-1.935233
H	3.178476	-1.579716	-2.740898
H	4.422367	-2.538306	-3.652336
H	5.849926	-0.448893	-3.853360
H	4.588051	0.481874	-2.937755
H	3.337143	0.415268	1.231922
H	6.816733	0.659649	-1.244068
H	3.826427	2.653049	2.134969
H	7.314896	2.883887	-0.332314
H	3.016937	-4.718342	0.156241
H	3.452749	-3.748817	1.569350
H	1.898905	-2.161021	2.482564
H	1.091005	-3.882381	-1.338688
H	-0.302691	-1.108317	2.500196
H	-1.110014	-2.824522	-1.348721
H	-2.671295	-1.550172	-0.368281
H	-4.383967	0.698892	1.526217
H	-6.880516	3.782780	-1.122525
H	-9.280271	0.238261	-0.661412
H	-9.102438	2.673427	-1.102875

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	1.728300
F2	C30	1.333900
F3	C31	1.329515
O4	N7	1.356003
O4	C20	1.418726
O5	C27	1.206559
O6	C29	1.210267
N7	C13	1.274101
N8	C27	1.349930
N8	C24	1.397723
N8	H50	1.014372
N9	C29	1.361506
N9	H51	1.008972
N9	C27	1.415751
C10	C13	1.488492
C10	C12	1.499824
C10	H35	1.086128
C10	C11	1.498375
C11	C12	1.493182
C11	H36	1.082143
C11	H37	1.081748
C12	H38	1.082231
C12	H39	1.082774
C13	C14	1.475800
C14	C15	1.395463
C14	C16	1.392737
C15	C17	1.382502
C15	H40	1.081547
C16	C18	1.385483
C16	H41	1.081965
C17	C19	1.387067
C17	H42	1.081208
C18	H43	1.081109
C18	C19	1.384397
C20	C21	1.499584
C20	H45	1.094314
C20	H44	1.091381
C21	C22	1.387185
C21	C23	1.390646
C22	C25	1.386513
C22	H46	1.083060
C23	C26	1.380450
C23	H47	1.083543
C24	C25	1.392807
C24	C26	1.396404
C25	H48	1.077180
C26	H49	1.083999
C28	C29	1.496617
C28	C31	1.386661
C28	C30	1.386174
C30	C32	1.379897
C31	C33	1.380134
C32	H52	1.080845
C32	C34	1.386310
C33	H53	1.080865
C33	C34	1.386646
C34	H54	1.081082

Total SCF energy

	Value	Units
Total Energy	-2014.63095872	Eh
Nuclear Repulsion	3337.18372906	Eh
Electronic Energy	-5351.81468778	Eh
One Electron Energy	-9393.37873856	Eh
Two Electron Energy	4041.56405078	Eh
Potential Energy	-4022.37035678	Eh
Kinetic Energy	2007.73939806	Eh
Virial Ratio	2.00343250
Dispersion correction	-0.025819352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.33252	-24.08023	-1.74771
y	-18.28069	18.42929	0.14860
z	-11.82298	10.81521	-1.00777
μ [Debye]			5.14184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63095872	Eh
Final Single Point Energy	-2014.65677807
Nuclear Repulsion	3337.18372906	Eh
Dispersion correction	-0.025819352	Eh

Report data

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