Flucycloxuron_E_CONF248_water

Title:	Flucycloxuron_E_CONF248_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343916
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_CONF248_water
Cl	-6.976750	-1.661717	-5.621592
F	6.267358	-2.000433	1.858940
F	6.928633	2.496668	0.787215
O	-3.907261	0.923693	-0.536152
O	2.800711	2.497715	2.827696
O	4.511627	-0.234781	0.226080
N	-3.944938	-0.153198	0.311169
N	2.286577	1.080549	1.112900
N	4.457076	1.258001	1.947404
C	-4.715270	-2.349463	0.707355
C	-4.331005	-2.319961	2.150994
C	-5.775436	-2.320441	1.781348
C	-4.544795	-1.168979	-0.170951
C	-5.125406	-1.265322	-1.530368
C	-4.388677	-0.962112	-2.674348
C	-6.437616	-1.710740	-1.676068
C	-4.950710	-1.090850	-3.933796
C	-7.017268	-1.828350	-2.929442
C	-6.265644	-1.514690	-4.049672
C	-3.256565	2.010654	0.096549
C	-1.804301	1.754295	0.382877
C	-0.968826	1.167016	-0.564073
C	-1.252458	2.118635	1.601964
C	0.922264	1.349588	0.928451
C	0.372001	0.966289	-0.296266
C	0.093226	1.926284	1.886230
C	3.114232	1.665485	1.996783
C	6.545503	0.256860	1.327731
C	5.077063	0.395193	1.099421
C	7.095078	-0.970100	1.673051
C	7.428927	1.311047	1.146798
C	8.448614	-1.152443	1.855539
C	8.791752	1.174870	1.302247
C	9.290868	-0.067257	1.662969
H	-4.601609	-3.295911	0.191465
H	-3.904554	-1.409375	2.548020
H	-3.910422	-3.228387	2.560505
H	-6.354422	-3.221190	1.937049
H	-6.328819	-1.398512	1.904590
H	-3.357811	-0.643767	-2.597999
H	-7.026316	-1.961669	-0.803282
H	-4.365541	-0.859997	-4.813354
H	-8.041083	-2.162969	-3.024736
H	-3.369339	2.838079	-0.606875
H	-3.778899	2.290893	1.016459
H	-1.359853	0.861898	-1.526926
H	-1.884471	2.559385	2.363521
H	1.006133	0.510368	-1.047036
H	0.464035	2.209592	2.857217
H	2.709203	0.442665	0.446610
H	5.026969	1.705021	2.655330
H	8.834758	-2.120866	2.141983
H	9.446594	2.020132	1.142533
H	10.356237	-0.192837	1.795646

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	1.731537
F2	C30	1.334639
F3	C31	1.336148
O4	C20	1.416051
O4	N7	1.370791
O5	C27	1.217094
O6	C29	1.216269
N7	C13	1.274394
N8	H50	1.014619
N8	C24	1.402766
N8	C27	1.344772
N9	C27	1.404176
N9	H51	1.012800
N9	C29	1.359374
C10	H35	1.083894
C10	C11	1.494197
C10	C12	1.509389
C10	C13	1.481224
C11	H36	1.081044
C11	H37	1.081585
C11	C12	1.490979
C12	H39	1.082301
C12	H38	1.082043
C13	C14	1.481353
C14	C15	1.394057
C14	C16	1.393385
C15	C17	1.385158
C15	H40	1.081599
C16	H41	1.082261
C16	C18	1.385920
C17	H42	1.081359
C17	C19	1.386405
C18	H43	1.081318
C18	C19	1.385004
C20	C21	1.502256
C20	H45	1.094350
C20	H44	1.091859
C21	C22	1.392706
C21	C23	1.386884
C22	H46	1.083090
C22	C25	1.381966
C23	C26	1.388766
C23	H47	1.083361
C24	C26	1.391842
C24	C25	1.396295
C25	H48	1.083348
C26	H49	1.077301
C28	C30	1.388060
C28	C29	1.492507
C28	C31	1.387258
C30	C32	1.377901
C31	C33	1.378405
C32	H52	1.081203
C32	C34	1.387121
C33	H53	1.081108
C33	C34	1.386404
C34	H54	1.080918

Solvation input


CPCM Dielectric	-0.04936774Eh
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	-2014.65127701	Eh
Nuclear Repulsion	3266.75025706	Eh
Electronic Energy	-5281.40153407	Eh
One Electron Energy	-9253.55892934	Eh
Two Electron Energy	3972.15739527	Eh
Potential Energy	-4022.30476605	Eh
Kinetic Energy	2007.65348904	Eh
Virial Ratio	2.00348556
Dispersion correction	-0.025004540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.02288	25.21636	2.19348
y	-2.76926	1.96375	-0.80551
z	13.95005	-13.31752	0.63253
μ [Debye]			6.15320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65127701	Eh
Final Single Point Energy	-2014.67628155
CPCM Dielectric	-0.04936774	Eh
Nuclear Repulsion	3266.75025706	Eh
Dispersion correction	-0.025004540	Eh

Report data

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