Flucycloxuron_E_CONF104_gas

Title:	Flucycloxuron_E_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344160
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_CONF104_gas
Cl	-5.650560	-0.398160	-5.818655
F	6.428444	1.887675	2.612519
F	5.502709	-2.233132	0.634857
O	-4.547574	1.277378	0.383214
O	2.322753	0.679661	-1.168684
O	3.867897	0.369053	2.659058
N	-4.425409	0.015274	0.899228
N	1.757088	0.868939	1.045846
N	3.917612	0.325015	0.381507
C	-4.328942	-2.301820	0.541039
C	-2.901427	-2.741488	0.782515
C	-3.835663	-2.552706	1.928567
C	-4.563370	-0.920686	0.048821
C	-4.853257	-0.761572	-1.393330
C	-5.816708	0.124450	-1.873754
C	-4.153130	-1.541073	-2.312633
C	-6.070393	0.230876	-3.230399
C	-4.386069	-1.431295	-3.672955
C	-5.346763	-0.541863	-4.124531
C	-3.797350	2.163689	1.187522
C	-2.326627	1.858372	1.130343
C	-1.696116	1.636381	-0.088231
C	-1.567244	1.747094	2.285705
C	0.400655	1.205705	1.000461
C	-0.352448	1.312342	-0.168750
C	-0.221649	1.434148	2.226258
C	2.587653	0.639923	0.008037
C	5.919629	-0.157058	1.615398
C	4.466552	0.198045	1.620761
C	6.852626	0.710013	2.166487
C	6.386709	-1.376112	1.149267
C	8.195193	0.400398	2.239020
C	7.718585	-1.733013	1.210502
C	8.616543	-0.829996	1.758203
H	-4.988220	-3.047775	0.110517
H	-2.127451	-1.997653	0.638844
H	-2.623106	-3.746657	0.492539
H	-4.211883	-3.433643	2.431390
H	-3.687457	-1.695042	2.568778
H	-6.391618	0.729544	-1.188297
H	-3.401297	-2.237059	-1.964759
H	-6.825769	0.915123	-3.590845
H	-3.824643	-2.031852	-4.374992
H	-4.013056	3.155028	0.782647
H	-4.151082	2.138776	2.224146
H	-2.266688	1.699245	-1.006949
H	-2.031207	1.895143	3.253445
H	0.097437	1.142967	-1.132951
H	0.347531	1.351033	3.144997
H	2.173469	0.796093	1.968115
H	4.512470	0.181801	-0.420654
H	8.891460	1.109186	2.664566
H	8.039907	-2.696860	0.841923
H	9.664612	-1.089664	1.811953

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	1.727136
F2	C30	1.328820
F3	C31	1.334375
O4	N7	1.368978
O4	C20	1.412549
O5	C27	1.206824
O6	C29	1.210658
N7	C13	1.272103
N8	C24	1.398350
N8	H50	1.014524
N8	C27	1.348827
N9	C27	1.416841
N9	H51	1.008875
N9	C29	1.361325
C10	C12	1.493821
C10	C11	1.513082
C10	H35	1.084641
C10	C13	1.484846
C11	H37	1.082549
C11	H36	1.083038
C11	C12	1.490594
C12	H39	1.080473
C12	H38	1.081861
C13	C14	1.479578
C14	C15	1.394303
C14	C16	1.393886
C15	H40	1.080052
C15	C17	1.384257
C16	H41	1.081973
C16	C18	1.384481
C17	H42	1.081068
C17	C19	1.385727
C18	H43	1.081075
C18	C19	1.384898
C20	H44	1.092340
C20	C21	1.503168
C20	H45	1.095599
C21	C22	1.389873
C21	C23	1.387050
C22	C25	1.384532
C22	H46	1.083304
C23	H47	1.083375
C23	C26	1.382785
C24	C25	1.394844
C24	C26	1.393566
C25	H48	1.077389
C26	H49	1.083954
C28	C29	1.495847
C28	C31	1.386194
C28	C30	1.387802
C30	C32	1.379713
C31	C33	1.380225
C32	C34	1.386575
C32	H52	1.080860
C33	C34	1.386270
C33	H53	1.080786
C34	H54	1.081094

Total SCF energy

	Value	Units
Total Energy	-2014.63013457	Eh
Nuclear Repulsion	3370.31385563	Eh
Electronic Energy	-5384.94399020	Eh
One Electron Energy	-9459.68611813	Eh
Two Electron Energy	4074.74212793	Eh
Potential Energy	-4022.36493567	Eh
Kinetic Energy	2007.73480110	Eh
Virial Ratio	2.00343438
Dispersion correction	-0.026571563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.96558	21.00313	2.03756
y	-5.14824	4.51015	-0.63809
z	13.53108	-12.80534	0.72573
μ [Debye]			5.73202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63013457	Eh
Final Single Point Energy	-2014.65670613
Nuclear Repulsion	3370.31385563	Eh
Dispersion correction	-0.026571563	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License