Flucycloxuron_E_CONF271_water

Title:	Flucycloxuron_E_CONF271_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343901
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_CONF271_water
Cl	-8.241601	4.065122	-0.286089
F	6.596403	1.835161	1.022690
F	7.125480	-2.758151	0.346598
O	-3.707479	-0.292473	-1.704649
O	2.332309	0.241523	1.641989
O	5.249532	-0.981605	-1.022853
N	-3.834227	-1.126725	-0.622586
N	2.637499	-0.459775	-0.505388
N	4.433312	-0.199909	0.956880
C	-5.038307	-1.664494	1.337817
C	-5.828355	-2.928894	1.102711
C	-4.387425	-3.002485	1.479128
C	-4.751180	-0.775757	0.189256
C	-5.593556	0.435797	0.058695
C	-6.979815	0.304032	0.065039
C	-5.037640	1.709941	-0.037628
C	-7.801289	1.414980	-0.047147
C	-5.847382	2.830058	-0.132074
C	-7.224657	2.670482	-0.146508
C	-2.681943	-0.761451	-2.555211
C	-1.306161	-0.675164	-1.954649
C	-0.333102	-1.591197	-2.335980
C	-0.951002	0.327272	-1.058864
C	1.301006	-0.508790	-0.936533
C	0.955986	-1.510664	-1.838383
C	0.336641	0.418322	-0.551350
C	3.050062	-0.120638	0.727834
C	6.805895	-0.466647	0.673277
C	5.429031	-0.573119	0.109437
C	7.357441	0.738742	1.084611
C	7.631136	-1.582853	0.725893
C	8.658786	0.849823	1.526859
C	8.932350	-1.525157	1.175025
C	9.438679	-0.295634	1.570643
H	-5.270282	-1.133269	2.253424
H	-6.095863	-3.160396	0.079963
H	-6.574414	-3.197118	1.838645
H	-4.139171	-3.319262	2.483261
H	-3.676722	-3.306408	0.723950
H	-7.432504	-0.675624	0.148011
H	-3.964017	1.843770	-0.017763
H	-8.876155	1.296778	-0.055004
H	-5.404660	3.814534	-0.197277
H	-2.886864	-1.786778	-2.879429
H	-2.748424	-0.124510	-3.440141
H	-0.583403	-2.386736	-3.027123
H	-1.678676	1.066908	-0.748984
H	1.699063	-2.236856	-2.143603
H	0.578587	1.227131	0.121415
H	3.332827	-0.851911	-1.131152
H	4.694604	0.066997	1.898420
H	9.053395	1.811335	1.825058
H	9.536143	-2.421282	1.213079
H	10.460508	-0.229755	1.917065

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	1.731669
F2	C30	1.336094
F3	C31	1.334495
O4	N7	1.372189
O4	C20	1.412487
O5	C27	1.217378
O6	C29	1.217030
N7	C13	1.273997
N8	C27	1.343897
N8	C24	1.405170
N8	H50	1.014314
N9	C27	1.404324
N9	H51	1.012921
N9	C29	1.359743
C10	C12	1.494602
C10	C11	1.509357
C10	H35	1.083674
C10	C13	1.480367
C11	H37	1.081733
C11	C12	1.491102
C11	H36	1.082205
C12	H39	1.080630
C12	H38	1.081786
C13	C14	1.481387
C14	C16	1.393472
C14	C15	1.392522
C15	C17	1.386222
C15	H40	1.082376
C16	C18	1.385375
C16	H41	1.082114
C17	H42	1.081374
C17	C19	1.385158
C18	H43	1.081410
C18	C19	1.386564
C20	C21	1.503628
C20	H44	1.094717
C20	H45	1.092344
C21	C23	1.390484
C21	C22	1.389739
C22	C25	1.384137
C22	H46	1.083149
C23	C26	1.387042
C23	H47	1.082865
C24	C25	1.391447
C24	C26	1.392086
C25	H48	1.082902
C26	H49	1.079501
C28	C31	1.389139
C28	C29	1.491646
C28	C30	1.387934
C30	C32	1.378920
C31	C33	1.377754
C32	H52	1.081270
C32	C34	1.386442
C33	H53	1.081228
C33	C34	1.387303
C34	H54	1.080964

Solvation input


CPCM Dielectric	-0.05142872Eh
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	-2014.65116489	Eh
Nuclear Repulsion	3268.73436600	Eh
Electronic Energy	-5283.38553089	Eh
One Electron Energy	-9257.81664327	Eh
Two Electron Energy	3974.43111238	Eh
Potential Energy	-4022.30355882	Eh
Kinetic Energy	2007.65239394	Eh
Virial Ratio	2.00348605
Dispersion correction	-0.025128931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.61696	22.84754	2.23057
y	-17.34456	16.66525	-0.67931
z	-0.08546	0.77039	0.68494
μ [Debye]			6.17717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65116489	Eh
Final Single Point Energy	-2014.67629382
CPCM Dielectric	-0.05142872	Eh
Nuclear Repulsion	3268.734366	Eh
Dispersion correction	-0.025128931	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License