Flucycloxuron_E_CONF19_gas

Title:	Flucycloxuron_E_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344137
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_CONF19_gas
Cl	-6.045712	-5.130732	-2.879839
F	5.994148	1.221116	-1.190710
F	6.482867	0.072570	3.308282
O	-4.394555	-0.041346	0.873682
O	2.279191	3.105007	0.825934
O	4.173870	-0.515393	1.522775
N	-4.339961	0.895614	-0.112822
N	1.864745	0.920737	1.384086
N	4.028206	1.702687	1.019624
C	-4.463092	1.422553	-2.400367
C	-4.013488	2.828108	-2.167545
C	-3.081382	1.867444	-2.823488
C	-4.594618	0.457457	-1.279320
C	-4.958770	-0.932086	-1.635657
C	-4.355833	-1.528646	-2.741133
C	-5.914841	-1.659815	-0.929424
C	-4.676271	-2.819844	-3.125162
C	-6.257912	-2.944145	-1.314928
C	-5.628776	-3.522480	-2.405870
C	-3.784446	0.482025	2.041931
C	-2.298968	0.629926	1.892776
C	-1.453702	-0.463908	2.042854
C	-1.729123	1.847021	1.546764
C	0.473407	0.894092	1.528372
C	-0.089933	-0.337616	1.867395
C	-0.362734	1.996570	1.365323
C	2.639932	1.978338	1.064245
C	6.182376	0.643378	1.065189
C	4.697383	0.534214	1.223456
C	6.781111	0.947881	-0.148363
C	7.026621	0.352576	2.128806
C	8.150723	0.970386	-0.317500
C	8.401060	0.373188	2.008309
C	8.953157	0.680311	0.774280
H	-5.175157	1.266007	-3.203233
H	-3.804962	3.123710	-1.149383
H	-4.469439	3.597237	-2.776683
H	-2.880941	1.971044	-3.882214
H	-2.247731	1.501274	-2.237795
H	-3.613106	-0.981565	-3.307324
H	-6.413552	-1.220605	-0.077826
H	-4.189826	-3.274366	-3.976983
H	-7.008768	-3.495297	-0.766071
H	-4.242985	1.439357	2.307929
H	-4.027074	-0.237916	2.825484
H	-1.863715	-1.432668	2.301937
H	-2.367613	2.711066	1.410836
H	0.547165	-1.205054	1.996813
H	0.037928	2.960460	1.099938
H	2.353495	0.048559	1.553906
H	4.566820	2.525915	0.795699
H	8.573405	1.205642	-1.284052
H	9.021437	0.151277	2.865080
H	10.028303	0.694848	0.662089

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	1.727703
F2	C30	1.334337
F3	C31	1.328622
O4	C20	1.418082
O4	N7	1.361640
O5	C27	1.206776
O6	C29	1.210509
N7	C13	1.271829
N8	C24	1.399053
N8	C27	1.349716
N8	H50	1.014105
N9	C27	1.416079
N9	H51	1.008936
N9	C29	1.361864
C10	C13	1.485078
C10	C11	1.493966
C10	C12	1.511979
C10	H35	1.084499
C11	H36	1.080517
C11	C12	1.490623
C11	H37	1.081896
C12	H38	1.082502
C12	H39	1.082631
C13	C14	1.480004
C14	C16	1.393710
C14	C15	1.393375
C15	H40	1.082365
C15	C17	1.384684
C16	C18	1.384130
C16	H41	1.080202
C17	C19	1.385043
C17	H42	1.081119
C18	H43	1.081109
C18	C19	1.385799
C20	C21	1.500256
C20	H44	1.094302
C20	H45	1.091393
C21	C22	1.390493
C21	C23	1.387720
C22	H46	1.083388
C22	C25	1.380797
C23	C26	1.386472
C23	H47	1.082922
C24	C26	1.393260
C24	C25	1.396207
C25	H48	1.084016
C26	H49	1.077053
C28	C29	1.497388
C28	C31	1.388739
C28	C30	1.387052
C30	C32	1.380200
C31	C33	1.379865
C32	H52	1.080846
C32	C34	1.385651
C33	H53	1.080819
C33	C34	1.386349
C34	H54	1.081081

Total SCF energy

	Value	Units
Total Energy	-2014.63117778	Eh
Nuclear Repulsion	3319.06647352	Eh
Electronic Energy	-5333.69765130	Eh
One Electron Energy	-9357.19842288	Eh
Two Electron Energy	4023.50077158	Eh
Potential Energy	-4022.35286687	Eh
Kinetic Energy	2007.72168909	Eh
Virial Ratio	2.00344146
Dispersion correction	-0.025483811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.77078	21.82936	2.05858
y	16.37307	-16.02021	0.35286
z	-2.83783	2.71281	-0.12501
μ [Debye]			5.31832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63117778	Eh
Final Single Point Energy	-2014.65666159
Nuclear Repulsion	3319.06647352	Eh
Dispersion correction	-0.025483811	Eh

Report data

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