Flucycloxuron_E_CONF320_gas

Title:	Flucycloxuron_E_CONF320_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344113
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_CONF320_gas
Cl	-5.216005	-0.551073	-5.677338
F	6.605180	2.148075	1.241885
F	5.422307	-2.295178	2.023059
O	-4.444926	1.217095	0.348692
O	2.545042	1.497383	-1.060462
O	3.848860	0.184807	2.648546
N	-4.398370	0.026576	1.018683
N	1.834155	1.122664	1.086312
N	4.038149	0.740274	0.445657
C	-4.572413	-2.302403	0.912169
C	-5.388527	-3.460624	0.406829
C	-3.909070	-3.475444	0.241237
C	-4.587261	-0.976212	0.260637
C	-4.757418	-0.871192	-1.209264
C	-3.648356	-0.643453	-2.017988
C	-6.009822	-0.983110	-1.799296
C	-3.782674	-0.548274	-3.392438
C	-6.159124	-0.885982	-3.174234
C	-5.040855	-0.671532	-3.962156
C	-3.765486	2.202823	1.101901
C	-2.281896	1.976522	1.101803
C	-1.518666	2.273433	-0.020675
C	-1.641903	1.392169	2.186565
C	0.470731	1.428313	1.021126
C	-0.159090	2.013118	-0.076998
C	-0.286241	1.125733	2.152470
C	2.734887	1.158436	0.082280
C	5.965541	-0.062959	1.624821
C	4.514008	0.301952	1.644214
C	6.965735	0.880814	1.449954
C	6.363761	-1.371017	1.861482
C	8.306948	0.557856	1.492971
C	7.692255	-1.741480	1.904311
C	8.657777	-0.763572	1.720150
H	-4.452489	-2.234814	1.986594
H	-5.991297	-3.327564	-0.481467
H	-5.836683	-4.104550	1.151841
H	-3.316343	-4.132566	0.863252
H	-3.514578	-3.332687	-0.756693
H	-2.669296	-0.534192	-1.568679
H	-6.885131	-1.135358	-1.180731
H	-2.917087	-0.373980	-4.016306
H	-7.137376	-0.970825	-3.626417
H	-4.017101	3.146850	0.615228
H	-4.153335	2.234936	2.125320
H	-1.994512	2.722088	-0.884967
H	-2.211825	1.130228	3.069044
H	0.396476	2.264215	-0.965244
H	0.188582	0.666242	3.011773
H	2.179331	0.783789	1.977757
H	4.676829	0.773915	-0.334679
H	9.054680	1.326214	1.356154
H	7.960769	-2.773678	2.079295
H	9.703146	-1.037104	1.754321

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	1.728305
F2	C30	1.333883
F3	C31	1.329104
O4	C20	1.414434
O4	N7	1.366891
O5	C27	1.206974
O6	C29	1.210301
N7	C13	1.271179
N8	H50	1.014227
N8	C24	1.398784
N8	C27	1.349325
N9	H51	1.008944
N9	C29	1.362023
N9	C27	1.416119
C10	C12	1.505390
C10	H35	1.083208
C10	C11	1.504289
C10	C13	1.477666
C11	C12	1.488769
C11	H37	1.081909
C11	H36	1.081715
C12	H38	1.081683
C12	H39	1.082528
C13	C14	1.483439
C14	C15	1.391373
C14	C16	1.388949
C15	H40	1.082763
C15	C17	1.384274
C16	H41	1.082575
C16	C18	1.386427
C17	C19	1.386647
C17	H42	1.081125
C18	H43	1.081039
C18	C19	1.384679
C20	C21	1.500750
C20	H45	1.094918
C20	H44	1.091489
C21	C23	1.388441
C21	C22	1.389472
C22	H46	1.083846
C22	C25	1.385418
C23	C26	1.382017
C23	H47	1.082679
C24	C25	1.394470
C24	C26	1.394453
C25	H48	1.077351
C26	H49	1.083970
C28	C29	1.496825
C28	C31	1.387661
C28	C30	1.386245
C30	C32	1.380219
C31	C33	1.379845
C32	C34	1.385952
C32	H52	1.080831
C33	H53	1.080811
C33	C34	1.386525
C34	H54	1.081103

Total SCF energy

	Value	Units
Total Energy	-2014.63005668	Eh
Nuclear Repulsion	3352.47896082	Eh
Electronic Energy	-5367.10901750	Eh
One Electron Energy	-9423.90531437	Eh
Two Electron Energy	4056.79629687	Eh
Potential Energy	-4022.37079861	Eh
Kinetic Energy	2007.74074193	Eh
Virial Ratio	2.00343138
Dispersion correction	-0.026328906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.88404	25.78570	1.90166
y	-7.43365	6.59049	-0.84316
z	10.43494	-9.73125	0.70368
μ [Debye]			5.58177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63005668	Eh
Final Single Point Energy	-2014.65638558
Nuclear Repulsion	3352.47896082	Eh
Dispersion correction	-0.026328906	Eh

Report data

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