Flucycloxuron_E_CONF350_gas

Title:	Flucycloxuron_E_CONF350_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344098
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_CONF350_gas
Cl	-3.348319	-1.358398	-5.283055
F	4.924250	-2.115700	1.704111
F	6.260324	2.295747	0.988040
O	-4.822116	1.231582	0.298326
O	2.116389	1.832398	-1.229850
O	3.451381	0.376008	2.410451
N	-4.822043	0.155591	1.149877
N	1.424521	1.377016	0.906926
N	3.620734	1.006740	0.227420
C	-4.687382	-2.163553	1.388108
C	-5.157863	-3.493820	0.865607
C	-3.712455	-3.285855	1.152811
C	-4.647955	-0.950238	0.546038
C	-4.347218	-1.057654	-0.902877
C	-5.308777	-1.464218	-1.818557
C	-3.073062	-0.734429	-1.359965
C	-5.008071	-1.559500	-3.168838
C	-2.759384	-0.827614	-2.704788
C	-3.731919	-1.241903	-3.601797
C	-4.198824	2.332220	0.933029
C	-2.706067	2.169424	0.947172
C	-2.060798	1.543918	2.007494
C	-1.940067	2.539713	-0.150693
C	0.057493	1.669394	0.855083
C	-0.701182	1.297315	1.965607
C	-0.575567	2.305397	-0.211954
C	2.317274	1.449505	-0.103135
C	5.543209	0.103028	1.344558
C	4.104343	0.511670	1.400492
C	5.896961	-1.223953	1.545996
C	6.575074	1.011988	1.168482
C	7.210750	-1.644905	1.555873
C	7.903680	0.638380	1.182157
C	8.208997	-0.699620	1.375689
H	-4.928272	-1.944594	2.421256
H	-5.457637	-3.571793	-0.170759
H	-5.741995	-4.104566	1.540966
H	-3.277144	-3.755122	2.024803
H	-3.038952	-3.202775	0.309403
H	-6.311576	-1.695163	-1.482402
H	-2.317878	-0.398395	-0.660435
H	-5.762694	-1.871422	-3.877335
H	-1.767847	-0.572802	-3.052485
H	-4.489340	3.204668	0.345419
H	-4.592014	2.456099	1.947317
H	-2.629836	1.229853	2.873451
H	-2.418241	3.020265	-0.995935
H	-0.223628	0.801658	2.803089
H	-0.019866	2.614145	-1.081713
H	1.776667	1.006154	1.782784
H	4.248435	1.060284	-0.560576
H	7.442956	-2.690276	1.702753
H	8.677248	1.381258	1.048052
H	9.243839	-1.012246	1.385445

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	1.728395
F2	C30	1.329052
F3	C31	1.334040
O4	C20	1.415184
O4	N7	1.372186
O5	C27	1.206834
O6	C29	1.210281
N7	C13	1.271922
N8	C24	1.398906
N8	C27	1.349995
N8	H50	1.014235
N9	C27	1.415738
N9	H51	1.008867
N9	C29	1.362010
C10	C12	1.505128
C10	C11	1.504649
C10	H35	1.083220
C10	C13	1.477420
C11	H37	1.081818
C11	C12	1.488267
C11	H36	1.081665
C12	H39	1.082518
C12	H38	1.081701
C13	C14	1.483690
C14	C16	1.391717
C14	C15	1.388654
C15	C17	1.386637
C15	H40	1.082563
C16	C18	1.384061
C16	H41	1.082850
C17	C19	1.384516
C17	H42	1.081073
C18	C19	1.386393
C18	H43	1.081188
C20	H44	1.091261
C20	C21	1.501674
C20	H45	1.094863
C21	C22	1.389933
C21	C23	1.388948
C22	C25	1.382434
C22	H46	1.082738
C23	C26	1.385827
C23	H47	1.083520
C24	C25	1.395455
C24	C26	1.394214
C25	H48	1.084025
C26	H49	1.077316
C28	C30	1.388019
C28	C29	1.496814
C28	C31	1.386346
C30	C32	1.379616
C31	C33	1.380204
C32	H52	1.080876
C32	C34	1.386552
C33	C34	1.385972
C33	H53	1.080860
C34	H54	1.081077

Total SCF energy

	Value	Units
Total Energy	-2014.62879810	Eh
Nuclear Repulsion	3432.57670706	Eh
Electronic Energy	-5447.20550515	Eh
One Electron Energy	-9583.99539774	Eh
Two Electron Energy	4136.78989259	Eh
Potential Energy	-4022.36595168	Eh
Kinetic Energy	2007.73715359	Eh
Virial Ratio	2.00343254
Dispersion correction	-0.027974821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.28443	28.23722	1.95280
y	-5.96897	5.12089	-0.84808
z	12.34075	-11.63461	0.70614
μ [Debye]			5.70138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.6287981	Eh
Final Single Point Energy	-2014.65677292
Nuclear Repulsion	3432.57670706	Eh
Dispersion correction	-0.027974821	Eh

Report data

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