Flucycloxuron_E_CONF59_gas

Title:	Flucycloxuron_E_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344077
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_CONF59_gas
Cl	-7.673722	0.467144	4.072297
F	6.024445	-0.037255	2.288139
F	7.300333	-0.062238	-2.203329
O	-3.896099	0.706154	-1.298528
O	2.976763	2.792709	0.419046
O	4.625133	-0.703646	-1.075145
N	-3.776856	-0.637584	-1.466412
N	2.464598	0.920022	-0.800339
N	4.602633	1.280405	0.046747
C	-4.431887	-2.809025	-0.852121
C	-5.280383	-3.385733	-1.961545
C	-3.791773	-3.415323	-2.056605
C	-4.428796	-1.339841	-0.629386
C	-5.218774	-0.843009	0.519782
C	-6.446332	-1.439576	0.801847
C	-4.761838	0.163888	1.369857
C	-7.211244	-1.039067	1.884239
C	-5.509492	0.560807	2.464881
C	-6.735146	-0.037182	2.712743
C	-3.043723	1.375035	-2.214067
C	-1.593253	1.282204	-1.842152
C	-0.802552	0.227460	-2.285756
C	-1.003046	2.231913	-1.019155
C	1.111802	1.102800	-1.103556
C	0.527157	0.137664	-1.925255
C	0.330327	2.161636	-0.646108
C	3.270102	1.739002	-0.091388
C	6.607542	-0.044669	0.026401
C	5.181533	0.128733	-0.394352
C	6.973799	-0.165649	1.359134
C	7.613914	-0.193453	-0.919116
C	8.270607	-0.423523	1.754989
C	8.925253	-0.441691	-0.568787
C	9.241597	-0.560215	0.775780
H	-4.396311	-3.390633	0.062850
H	-5.810319	-2.683203	-2.592104
H	-5.812060	-4.309287	-1.771332
H	-3.289459	-4.364067	-1.922344
H	-3.312219	-2.747772	-2.757967
H	-6.820228	-2.227377	0.161086
H	-3.806516	0.635794	1.192552
H	-8.166818	-1.504537	2.082198
H	-5.140237	1.334761	3.123333
H	-3.210500	0.987098	-3.223581
H	-3.378809	2.413318	-2.194229
H	-1.232421	-0.536611	-2.920297
H	-1.594097	3.065339	-0.657159
H	1.122213	-0.692209	-2.289089
H	0.748933	2.926294	-0.013238
H	2.900352	0.081887	-1.169686
H	5.167109	1.922011	0.583060
H	8.507983	-0.519848	2.805105
H	9.679178	-0.541416	-1.336826
H	10.263541	-0.761846	1.065221

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	1.727326
F2	C30	1.334469
F3	C31	1.328440
O4	N7	1.359425
O4	C20	1.418506
O5	C27	1.207017
O6	C29	1.210750
N7	C13	1.272322
N8	H50	1.014283
N8	C24	1.398358
N8	C27	1.349880
N9	C29	1.362366
N9	C27	1.415991
N9	H51	1.008922
C10	C13	1.485975
C10	H35	1.084761
C10	C12	1.492690
C10	C11	1.511079
C11	C12	1.491936
C11	H36	1.082583
C11	H37	1.082503
C12	H39	1.080511
C12	H38	1.081878
C13	C14	1.480370
C14	C16	1.394726
C14	C15	1.393683
C15	C17	1.384583
C15	H40	1.082129
C16	H41	1.080172
C16	C18	1.384055
C17	H42	1.081190
C17	C19	1.384508
C18	H43	1.081163
C18	C19	1.386093
C20	H44	1.094271
C20	C21	1.500267
C20	H45	1.091196
C21	C22	1.390855
C21	C23	1.388386
C22	H46	1.082236
C22	C25	1.380634
C23	C26	1.386357
C23	H47	1.083966
C24	C25	1.395882
C24	C26	1.393232
C25	H48	1.084046
C26	H49	1.077245
C28	C30	1.387428
C28	C31	1.388857
C28	C29	1.496864
C30	C32	1.380185
C31	C33	1.379841
C32	H52	1.080911
C32	C34	1.385769
C33	H53	1.080848
C33	C34	1.386356
C34	H54	1.081111

Total SCF energy

	Value	Units
Total Energy	-2014.63117315	Eh
Nuclear Repulsion	3280.55110700	Eh
Electronic Energy	-5295.18228015	Eh
One Electron Energy	-9280.06958684	Eh
Two Electron Energy	3984.88730669	Eh
Potential Energy	-4022.34748053	Eh
Kinetic Energy	2007.71630738	Eh
Virial Ratio	2.00344414
Dispersion correction	-0.024966285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.83204	21.85533	2.02328
y	-11.04249	10.22140	-0.82109
z	-17.07019	16.99614	-0.07404
μ [Debye]			5.55332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63117315	Eh
Final Single Point Energy	-2014.65613943
Nuclear Repulsion	3280.551107	Eh
Dispersion correction	-0.024966285	Eh

Report data

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