Flucycloxuron_Z_CONF85_water

Title:	Flucycloxuron_Z_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343652
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_Z_CONF85_water
Cl	6.484331	4.686966	0.658626
F	-7.259810	-0.871526	1.449611
F	-5.239064	2.262236	-1.355140
O	3.883635	-2.842248	0.427340
O	-2.688823	-1.526788	-1.980906
O	-4.421330	0.024053	1.444592
N	4.151262	-1.520965	0.641762
N	-2.303816	-1.180317	0.246362
N	-4.290225	-0.515211	-0.766880
C	5.480613	-1.793260	-1.384078
C	4.561178	-2.204506	-2.498609
C	5.611078	-1.168888	-2.737503
C	4.928597	-1.022387	-0.239890
C	5.290395	0.394756	-0.043602
C	4.399603	1.294961	0.540679
C	6.553275	0.851790	-0.416800
C	4.759121	2.614581	0.755649
C	6.929942	2.167093	-0.198380
C	6.026425	3.039136	0.387353
C	2.888690	-3.291153	1.332302
C	1.532543	-2.728081	1.018891
C	1.025123	-2.763916	-0.275161
C	0.742365	-2.165722	2.013421
C	-1.021951	-1.714134	0.426787
C	-0.231431	-2.265522	-0.582498
C	-0.517929	-1.671730	1.727006
C	-3.026015	-1.116596	-0.885923
C	-6.209358	0.672284	0.050331
C	-4.889493	0.034824	0.321216
C	-7.357777	0.215232	0.680778
C	-6.337592	1.792643	-0.756756
C	-8.583158	0.824695	0.521874
C	-7.538761	2.443917	-0.939566
C	-8.659652	1.945864	-0.292343
H	6.240374	-2.519372	-1.110836
H	3.531156	-1.873097	-2.451645
H	4.694275	-3.192669	-2.919010
H	6.477493	-1.433498	-3.329118
H	5.284033	-0.143724	-2.859421
H	3.406483	0.970724	0.820829
H	7.264255	0.175418	-0.872688
H	4.053666	3.303266	1.200159
H	7.917833	2.502374	-0.483151
H	2.891651	-4.377478	1.224024
H	3.172411	-3.062010	2.363517
H	1.614795	-3.192398	-1.076999
H	1.111342	-2.110701	3.030452
H	-0.574026	-2.316835	-1.602145
H	-1.114366	-1.240526	2.522115
H	-2.745228	-0.803552	1.079958
H	-4.798658	-0.486227	-1.642645
H	-9.457259	0.432208	1.023054
H	-7.594904	3.321505	-1.568911
H	-9.611403	2.441400	-0.423206

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	1.731650
F2	C30	1.334820
F3	C31	1.336168
O4	N7	1.365060
O4	C20	1.417881
O5	C27	1.216940
O6	C29	1.217073
N7	C13	1.276769
N8	C24	1.400247
N8	C27	1.344508
N8	H50	1.015716
N9	H51	1.013069
N9	C29	1.358534
N9	C27	1.405013
C10	C13	1.485979
C10	H35	1.085881
C10	C12	1.496202
C10	C11	1.502219
C11	H36	1.083043
C11	H37	1.082090
C11	C12	1.493943
C12	H38	1.081990
C12	H39	1.082951
C13	C14	1.475710
C14	C16	1.393923
C14	C15	1.394727
C15	C17	1.384508
C15	H40	1.081620
C16	C18	1.385499
C16	H41	1.082038
C17	C19	1.386344
C17	H42	1.081454
C18	C19	1.385599
C18	H43	1.081405
C20	C21	1.501470
C20	H45	1.093805
C20	H44	1.091712
C21	C23	1.389143
C21	C22	1.390442
C22	C25	1.386283
C22	H46	1.083630
C23	C26	1.383619
C23	H47	1.083293
C24	C26	1.395136
C24	C25	1.395567
C25	H48	1.076886
C26	H49	1.083454
C28	C29	1.490563
C28	C30	1.387525
C28	C31	1.386736
C30	C32	1.377771
C31	C33	1.378544
C32	C34	1.387739
C32	H52	1.081333
C33	C34	1.386849
C33	H53	1.081382
C34	H54	1.080977

Solvation input


CPCM Dielectric	-0.04772980Eh
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	-2014.65213845	Eh
Nuclear Repulsion	3301.37715683	Eh
Electronic Energy	-5316.02929528	Eh
One Electron Energy	-9322.81219044	Eh
Two Electron Energy	4006.78289516	Eh
Potential Energy	-4022.31201713	Eh
Kinetic Energy	2007.65987868	Eh
Virial Ratio	2.00348279
Dispersion correction	-0.025497965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.07705	-25.16257	-2.08552
y	-20.32449	20.52598	0.20149
z	-7.61890	7.08496	-0.53394
μ [Debye]			5.49586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65213845	Eh
Final Single Point Energy	-2014.67763642
CPCM Dielectric	-0.0477298	Eh
Nuclear Repulsion	3301.37715683	Eh
Dispersion correction	-0.025497965	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License