Flucycloxuron_Z_CONF88_water

Title:	Flucycloxuron_Z_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343651
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_CONF88_water
Cl	5.930254	4.237091	2.437770
F	-6.810216	-0.645950	-1.763455
F	-5.588660	2.101540	1.815078
O	3.906691	-2.932521	-0.411772
O	-2.313421	-0.265998	-2.369656
O	-4.461296	-0.495298	1.161307
N	4.088807	-1.755023	0.256290
N	-2.238546	-1.149674	-0.263327
N	-4.066404	0.088112	-1.005977
C	5.664967	-1.342278	-1.556173
C	4.920730	-1.334626	-2.862572
C	5.972948	-0.309199	-2.593353
C	4.935038	-0.986352	-0.311903
C	5.171034	0.307242	0.358164
C	6.440932	0.882035	0.350353
C	4.140121	0.972227	1.021515
C	6.684636	2.082670	0.997316
C	4.367023	2.178343	1.663058
C	5.641112	2.724229	1.645825
C	2.861224	-3.675794	0.195250
C	1.522769	-3.011199	0.047587
C	0.695721	-2.815980	1.146548
C	1.076077	-2.568995	-1.192744
C	-0.975041	-1.753917	-0.235902
C	-0.536659	-2.201442	1.010148
C	-0.153916	-1.947850	-1.347689
C	-2.799567	-0.457137	-1.270105
C	-6.146353	0.705734	0.024776
C	-4.818976	0.034577	0.125529
C	-7.110593	0.327711	-0.899547
C	-6.499061	1.704858	0.923614
C	-8.364584	0.898493	-0.944521
C	-7.734966	2.314380	0.909146
C	-8.665501	1.897416	-0.031534
H	6.391143	-2.140616	-1.436678
H	3.887807	-1.009267	-2.850695
H	5.131682	-2.130560	-3.564453
H	6.919372	-0.389490	-3.111345
H	5.647708	0.707766	-2.413675
H	7.258928	0.387747	-0.157162
H	3.141392	0.556813	1.024595
H	7.677814	2.510406	0.990203
H	3.554233	2.688156	2.161968
H	2.878830	-4.637965	-0.319853
H	3.082233	-3.861348	1.250424
H	1.016280	-3.142271	2.128584
H	1.693569	-2.709698	-2.072245
H	-1.161300	-2.055630	1.883503
H	-0.455523	-1.633307	-2.332840
H	-2.758705	-1.177101	0.608475
H	-4.442171	0.602061	-1.793157
H	-9.089271	0.565430	-1.674791
H	-7.964165	3.098084	1.617897
H	-9.642002	2.360625	-0.053462

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	1.731916
F2	C30	1.335881
F3	C31	1.334502
O4	N7	1.366007
O4	C20	1.419131
O5	C27	1.217327
O6	C29	1.217185
N7	C13	1.276638
N8	C24	1.400824
N8	C27	1.344602
N8	H50	1.015557
N9	H51	1.012421
N9	C29	1.359977
N9	C27	1.404256
C10	C12	1.495943
C10	H35	1.085797
C10	C11	1.503538
C10	C13	1.485829
C11	C12	1.493701
C11	H37	1.081965
C11	H36	1.083019
C12	H39	1.082720
C12	H38	1.081888
C13	C14	1.475828
C14	C16	1.394640
C14	C15	1.393947
C15	C17	1.385452
C15	H40	1.082132
C16	C18	1.384839
C16	H41	1.081683
C17	H42	1.081393
C17	C19	1.386039
C18	C19	1.386215
C18	H43	1.081410
C20	C21	1.501650
C20	H45	1.093923
C20	H44	1.091519
C21	C22	1.389185
C21	C23	1.390503
C22	C25	1.383843
C22	H46	1.083337
C23	C26	1.386619
C23	H47	1.083797
C24	C25	1.394668
C24	C26	1.395681
C25	H48	1.083599
C26	H49	1.077231
C28	C29	1.490816
C28	C31	1.389446
C28	C30	1.388176
C30	C32	1.378517
C31	C33	1.378110
C32	C34	1.386342
C32	H52	1.081386
C33	C34	1.387312
C33	H53	1.081227
C34	H54	1.081017

Solvation input


CPCM Dielectric	-0.04831155Eh
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	-2014.65259646	Eh
Nuclear Repulsion	3312.92730081	Eh
Electronic Energy	-5327.57989727	Eh
One Electron Energy	-9346.03788545	Eh
Two Electron Energy	4018.45798818	Eh
Potential Energy	-4022.29666140	Eh
Kinetic Energy	2007.64406494	Eh
Virial Ratio	2.00349092
Dispersion correction	-0.025526468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.95501	-26.98747	-2.03246
y	-17.91598	18.14806	0.23209
z	-12.94029	12.41290	-0.52740
μ [Debye]			5.36970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65259646	Eh
Final Single Point Energy	-2014.67812293
CPCM Dielectric	-0.04831155	Eh
Nuclear Repulsion	3312.92730081	Eh
Dispersion correction	-0.025526468	Eh

Report data

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