Flucycloxuron_E_CONF339_gas

Title:	Flucycloxuron_E_CONF339_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344103
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_CONF339_gas
Cl	-3.162680	-1.654272	-5.521181
F	5.452789	-0.749247	-0.942527
F	5.922402	1.183825	3.277266
O	-4.684617	1.496816	-0.214895
O	1.453100	-0.173915	3.083554
O	3.900152	1.515063	0.203039
N	-4.890646	0.479509	0.680830
N	1.427155	1.234944	1.275944
N	3.385761	0.199808	1.990998
C	-5.049361	-1.821010	1.048363
C	-5.608375	-3.130601	0.562224
C	-4.178869	-3.046938	0.967462
C	-4.806636	-0.673058	0.150257
C	-4.418563	-0.903592	-1.262910
C	-3.089578	-0.745256	-1.644106
C	-5.354789	-1.275205	-2.219054
C	-2.698072	-0.976082	-2.951704
C	-4.976428	-1.503966	-3.533246
C	-3.646322	-1.358265	-3.888235
C	-4.054901	2.577426	0.447904
C	-2.607759	2.281714	0.719543
C	-2.218973	1.613446	1.873738
C	-1.626813	2.582431	-0.218342
C	0.069907	1.550791	1.152482
C	-0.902296	1.245692	2.102723
C	-0.307673	2.228141	-0.007969
C	1.996828	0.403987	2.174592
C	5.640627	0.239875	1.161521
C	4.229842	0.729221	1.063003
C	6.217377	-0.446704	0.101752
C	6.453446	0.519919	2.249031
C	7.537780	-0.846204	0.112143
C	7.781224	0.146852	2.300051
C	8.313787	-0.537565	1.219014
H	-5.350124	-1.513384	2.042437
H	-5.824122	-3.248828	-0.491067
H	-6.308291	-3.634906	1.215075
H	-3.867381	-3.495958	1.900837
H	-3.432321	-3.086496	0.184622
H	-2.353126	-0.435337	-0.912904
H	-6.396608	-1.376826	-1.942950
H	-1.663651	-0.855717	-3.242182
H	-5.710659	-1.789758	-4.273495
H	-4.157871	3.427119	-0.229032
H	-4.587596	2.812717	1.374934
H	-2.964901	1.361101	2.616797
H	-1.894554	3.095373	-1.134321
H	-0.644209	0.726622	3.010771
H	0.437426	2.474367	-0.755835
H	2.048763	1.624430	0.575477
H	3.762953	-0.455413	2.659067
H	7.945924	-1.385834	-0.730812
H	8.381159	0.393960	3.164424
H	9.351775	-0.839064	1.240105

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	1.728595
F2	C30	1.329152
F3	C31	1.334184
O4	C20	1.415473
O4	N7	1.371016
O5	C27	1.206575
O6	C29	1.210695
N7	C13	1.271604
N8	C27	1.350032
N8	C24	1.398973
N8	H50	1.014273
N9	C27	1.415815
N9	H51	1.008913
N9	C29	1.361589
C10	C12	1.505723
C10	C11	1.504612
C10	H35	1.083178
C10	C13	1.477601
C11	H37	1.081860
C11	C12	1.488188
C11	H36	1.081641
C12	H39	1.082468
C12	H38	1.081588
C13	C14	1.483505
C14	C16	1.388822
C14	C15	1.391611
C15	H40	1.083082
C15	C17	1.384330
C16	C18	1.386575
C16	H41	1.082565
C17	C19	1.386482
C17	H42	1.081153
C18	C19	1.384351
C18	H43	1.081083
C20	H45	1.094765
C20	C21	1.501817
C20	H44	1.091249
C21	C22	1.389209
C21	C23	1.390077
C22	H46	1.082693
C22	C25	1.386115
C23	H47	1.083426
C23	C26	1.381994
C24	C25	1.393277
C24	C26	1.395714
C25	H48	1.077309
C26	H49	1.084022
C28	C30	1.388215
C28	C31	1.386282
C28	C29	1.496489
C30	C32	1.379555
C31	C33	1.380136
C32	C34	1.386582
C32	H52	1.080905
C33	C34	1.385890
C33	H53	1.080798
C34	H54	1.081095

Total SCF energy

	Value	Units
Total Energy	-2014.62873769	Eh
Nuclear Repulsion	3410.16788075	Eh
Electronic Energy	-5424.79661845	Eh
One Electron Energy	-9539.19558923	Eh
Two Electron Energy	4114.39897078	Eh
Potential Energy	-4022.36659939	Eh
Kinetic Energy	2007.73786170	Eh
Virial Ratio	2.00343216
Dispersion correction	-0.027408549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.15527	30.05236	1.89709
y	-4.00700	3.33471	-0.67229
z	11.08312	-10.70130	0.38182
μ [Debye]			5.20710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.62873769	Eh
Final Single Point Energy	-2014.65614624
Nuclear Repulsion	3410.16788075	Eh
Dispersion correction	-0.027408549	Eh

Report data

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