Flucycloxuron_E_CONF331_gas

Title:	Flucycloxuron_E_CONF331_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344106
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_CONF331_gas
Cl	-3.718787	4.186244	3.310283
F	4.851608	-1.147363	2.003925
F	6.222239	-0.964674	-2.457345
O	-4.944377	0.230750	-1.619539
O	1.733514	1.619898	0.234308
O	3.559990	-1.688431	-1.461033
N	-4.790138	-0.987765	-0.989617
N	1.354061	-0.130171	-1.198119
N	3.430224	0.206024	-0.201759
C	-4.224581	-2.157214	0.970810
C	-4.213207	-3.467108	0.253093
C	-2.917187	-2.852841	0.657333
C	-4.518102	-0.895416	0.249529
C	-4.363983	0.363571	1.012245
C	-3.211314	0.551136	1.770580
C	-5.322346	1.373072	0.991817
C	-3.000732	1.724844	2.473939
C	-5.133138	2.542831	1.708067
C	-3.967428	2.716575	2.437304
C	-4.121972	0.236037	-2.768217
C	-2.665380	0.183826	-2.395421
C	-1.839609	-0.842120	-2.831522
C	-2.126388	1.128470	-1.529575
C	0.012142	0.036619	-1.557556
C	-0.518533	-0.915302	-2.427311
C	-0.809199	1.070185	-1.107248
C	2.089604	0.634265	-0.364243
C	5.479578	-1.054167	-0.245230
C	4.063122	-0.892088	-0.700125
C	5.820109	-1.224789	1.088970
C	6.509321	-1.146498	-1.173478
C	7.111698	-1.480799	1.501898
C	7.816625	-1.389403	-0.804887
C	8.105518	-1.561770	0.539899
H	-4.531151	-2.162664	2.010587
H	-4.477000	-3.460951	-0.794794
H	-4.563548	-4.330251	0.803277
H	-2.365741	-3.288725	1.480361
H	-2.302695	-2.410035	-0.117087
H	-2.450533	-0.217903	1.789887
H	-6.231470	1.248504	0.420860
H	-2.090768	1.867942	3.039700
H	-5.884906	3.319672	1.693016
H	-4.377846	-0.598936	-3.430776
H	-4.367870	1.165809	-3.285523
H	-2.233175	-1.608295	-3.488576
H	-2.751006	1.929353	-1.152471
H	0.103224	-1.728864	-2.783225
H	-0.435131	1.820903	-0.431109
H	1.835292	-0.922774	-1.609148
H	3.948577	0.819011	0.409090
H	7.327365	-1.618443	2.551966
H	8.588304	-1.443832	-1.559768
H	9.123830	-1.761101	0.843169

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	1.727380
F2	C30	1.334590
F3	C31	1.328078
O4	C20	1.412742
O4	N7	1.380351
O5	C27	1.206870
O6	C29	1.210903
N7	C13	1.272012
N8	H50	1.014272
N8	C24	1.399200
N8	C27	1.349346
N9	C27	1.416705
N9	H51	1.008751
N9	C29	1.361903
C10	C11	1.493676
C10	C12	1.513752
C10	H35	1.084044
C10	C13	1.482746
C11	C12	1.490101
C11	H37	1.081877
C11	H36	1.080598
C12	H38	1.082341
C12	H39	1.083238
C13	C14	1.480046
C14	C15	1.392443
C14	C16	1.392110
C15	C17	1.384431
C15	H40	1.081934
C16	H41	1.080748
C16	C18	1.384612
C17	C19	1.385415
C17	H42	1.081017
C18	C19	1.385949
C18	H43	1.081140
C20	C21	1.504448
C20	H45	1.092038
C20	H44	1.096192
C21	C23	1.390163
C21	C22	1.387316
C22	C25	1.383468
C22	H46	1.083346
C23	C26	1.384465
C23	H47	1.083406
C24	C26	1.394861
C24	C25	1.394361
C25	H48	1.084039
C26	H49	1.077343
C28	C30	1.387502
C28	C31	1.389439
C28	C29	1.496511
C30	C32	1.379947
C31	C33	1.379821
C32	H52	1.080787
C32	C34	1.385524
C33	H53	1.080878
C33	C34	1.386225
C34	H54	1.081048

Total SCF energy

	Value	Units
Total Energy	-2014.62672082	Eh
Nuclear Repulsion	3484.94363934	Eh
Electronic Energy	-5499.57036016	Eh
One Electron Energy	-9688.89053296	Eh
Two Electron Energy	4189.32017281	Eh
Potential Energy	-4022.35798891	Eh
Kinetic Energy	2007.73126809	Eh
Virial Ratio	2.00343445
Dispersion correction	-0.029572874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.09633	24.26466	2.16832
y	-16.11311	15.18906	-0.92405
z	-7.43593	7.78747	0.35154
μ [Debye]			6.05732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.62672082	Eh
Final Single Point Energy	-2014.65629369
Nuclear Repulsion	3484.94363934	Eh
Dispersion correction	-0.029572874	Eh

Report data

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