Flucycloxuron_E_CONF159_water

Title:	Flucycloxuron_E_CONF159_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343934
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_CONF159_water
Cl	-8.287203	-2.645077	2.257170
F	6.988994	1.843906	-1.344921
F	6.042311	-1.204571	2.067627
O	-4.034232	1.277836	-0.697938
O	2.566727	1.692929	2.465896
O	4.514009	0.458047	-0.964361
N	-3.649895	0.434797	-1.705775
N	2.230737	1.239731	0.252598
N	4.328469	1.021356	1.235252
C	-3.736073	-1.731715	-2.638802
C	-2.571418	-1.487867	-3.544213
C	-2.421703	-2.437171	-2.402649
C	-4.184208	-0.720594	-1.653275
C	-5.196579	-1.161078	-0.666627
C	-4.997762	-2.349027	0.033000
C	-6.372099	-0.443213	-0.452870
C	-5.938184	-2.807605	0.941713
C	-7.327993	-0.899273	0.439644
C	-7.098201	-2.075782	1.135340
C	-3.248990	2.464836	-0.742808
C	-1.803252	2.196114	-0.448736
C	-1.379717	1.903850	0.842955
C	-0.860282	2.161227	-1.469777
C	0.879157	1.571925	0.093651
C	-0.057975	1.592305	1.125674
C	0.462981	1.859649	-1.205746
C	2.968243	1.341814	1.372102
C	6.461045	0.335437	0.359748
C	5.011830	0.599731	0.137602
C	7.411109	0.954971	-0.443554
C	6.932465	-0.573537	1.297050
C	8.761059	0.706240	-0.324115
C	8.271623	-0.866216	1.444365
C	9.180665	-0.214728	0.625214
H	-4.535691	-2.353961	-3.024899
H	-2.065895	-0.533810	-3.484088
H	-2.637485	-1.899086	-4.542893
H	-2.378546	-3.499116	-2.606178
H	-1.834057	-2.114628	-1.552196
H	-4.095802	-2.926742	-0.121790
H	-6.566603	0.469057	-1.000171
H	-5.765134	-3.725953	1.485847
H	-8.241620	-0.339858	0.587701
H	-3.360810	2.958823	-1.712071
H	-3.690724	3.110864	0.016774
H	-2.094646	1.912850	1.657340
H	-1.159643	2.375604	-2.488240
H	0.217707	1.353505	2.140323
H	1.182387	1.842210	-2.015647
H	2.734308	1.003230	-0.596902
H	4.848916	1.146304	2.094533
H	9.468883	1.219826	-0.960045
H	8.593358	-1.591225	2.179371
H	10.235312	-0.428899	0.727514

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	1.730990
F2	C30	1.334485
F3	C31	1.335802
O4	N7	1.369001
O4	C20	1.423934
O5	C27	1.216915
O6	C29	1.217466
N7	C13	1.274039
N8	C24	1.400852
N8	C27	1.344480
N8	H50	1.015464
N9	H51	1.012344
N9	C29	1.359995
N9	C27	1.404150
C10	C11	1.495210
C10	H35	1.084274
C10	C12	1.510300
C10	C13	1.481369
C11	C12	1.492234
C11	H37	1.082048
C11	H36	1.081385
C12	H39	1.082881
C12	H38	1.082134
C13	C14	1.480674
C14	C16	1.393869
C14	C15	1.392921
C15	H40	1.082241
C15	C17	1.385802
C16	C18	1.385029
C16	H41	1.081484
C17	H42	1.081384
C17	C19	1.385170
C18	H43	1.081471
C18	C19	1.385991
C20	H44	1.093617
C20	H45	1.090617
C20	C21	1.499616
C21	C22	1.390419
C21	C23	1.390300
C22	C25	1.387080
C22	H46	1.083710
C23	H47	1.082978
C23	C26	1.382638
C24	C25	1.394168
C24	C26	1.394425
C25	H48	1.078211
C26	H49	1.083415
C28	C30	1.389870
C28	C29	1.489773
C28	C31	1.388166
C30	C32	1.377860
C31	C33	1.378661
C32	C34	1.387616
C32	H52	1.081292
C33	C34	1.386291
C33	H53	1.081381
C34	H54	1.081025

Solvation input


CPCM Dielectric	-0.04855667Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2014.65101514	Eh
Nuclear Repulsion	3308.95248535	Eh
Electronic Energy	-5323.60350050	Eh
One Electron Energy	-9338.15804259	Eh
Two Electron Energy	4014.55454209	Eh
Potential Energy	-4022.31111270	Eh
Kinetic Energy	2007.66009756	Eh
Virial Ratio	2.00348212
Dispersion correction	-0.025400208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.04921	14.89572	2.84652
y	0.86917	-1.56913	-0.69996
z	-16.61776	15.96483	-0.65293
μ [Debye]			7.63340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65101514	Eh
Final Single Point Energy	-2014.67641535
CPCM Dielectric	-0.04855667	Eh
Nuclear Repulsion	3308.95248535	Eh
Dispersion correction	-0.025400208	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License