Flucycloxuron_E_CONF157_gas

Title:	Flucycloxuron_E_CONF157_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344143
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_CONF157_gas
Cl	-6.720595	-4.698814	-3.303207
F	6.208807	1.198569	-1.042760
F	6.738476	-0.070387	3.416826
O	-4.181758	-0.254239	0.794264
O	2.481529	2.983021	1.090583
O	4.425853	-0.644446	1.575145
N	-4.215793	0.800823	-0.062772
N	2.100282	0.752931	1.463081
N	4.253269	1.597722	1.204359
C	-4.643045	1.632552	-2.218369
C	-4.035340	2.958032	-1.895880
C	-3.326465	2.043756	-2.836929
C	-4.663198	0.530464	-1.222791
C	-5.166420	-0.780172	-1.693417
C	-4.813195	-1.221353	-2.967285
C	-6.022377	-1.575455	-0.932383
C	-5.278407	-2.426054	-3.466642
C	-6.508381	-2.773073	-1.427434
C	-6.126157	-3.197409	-2.689681
C	-3.544344	0.135428	1.999414
C	-2.064209	0.325237	1.848688
C	-1.199143	-0.763386	1.871330
C	-1.514256	1.585593	1.661856
C	0.707210	0.682989	1.563697
C	0.163504	-0.591754	1.733178
C	-0.148718	1.781158	1.521228
C	2.859304	1.847434	1.245828
C	6.420378	0.563079	1.192929
C	4.936833	0.428204	1.343060
C	7.007856	0.906856	-0.015189
C	7.272775	0.249683	2.242784
C	8.375884	0.946967	-0.192613
C	8.646203	0.286378	2.114249
C	9.187504	0.633345	0.885890
H	-5.498221	1.638218	-2.885548
H	-3.619778	3.090138	-0.907367
H	-4.521909	3.834638	-2.302236
H	-3.312313	2.284762	-3.892133
H	-2.435952	1.546071	-2.474738
H	-4.154183	-0.619803	-3.579609
H	-6.332651	-1.256303	0.051471
H	-4.984777	-2.760536	-4.451840
H	-7.180092	-3.375739	-0.832020
H	-4.010141	1.044620	2.391139
H	-3.757945	-0.677634	2.695515
H	-1.592763	-1.763965	2.004027
H	-2.167359	2.448848	1.628647
H	0.815909	-1.456882	1.762845
H	0.237027	2.777725	1.385489
H	2.605541	-0.119295	1.575911
H	4.782396	2.441020	1.040819
H	8.790691	1.212568	-1.154688
H	9.274423	0.045324	2.960006
H	10.261726	0.660400	0.767654

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	1.727422
F2	C30	1.333971
F3	C31	1.329020
O4	C20	1.417929
O4	N7	1.359715
O5	C27	1.206803
O6	C29	1.210596
N7	C13	1.272364
N8	C24	1.398451
N8	C27	1.349537
N8	H50	1.014296
N9	C27	1.416762
N9	H51	1.008897
N9	C29	1.361716
C10	C11	1.493386
C10	C12	1.511651
C10	H35	1.084659
C10	C13	1.485321
C11	H36	1.080417
C11	C12	1.491301
C11	H37	1.081810
C12	H38	1.082469
C12	H39	1.082537
C13	C14	1.480705
C14	C16	1.394385
C14	C15	1.393610
C15	H40	1.082174
C15	C17	1.384588
C16	C18	1.384039
C16	H41	1.079860
C17	H42	1.081070
C17	C19	1.384679
C18	H43	1.081166
C18	C19	1.385433
C20	C21	1.499848
C20	H44	1.094096
C20	H45	1.091445
C21	C22	1.390666
C21	C23	1.387751
C22	H46	1.083376
C22	C25	1.380344
C23	C26	1.386620
C23	H47	1.082985
C24	C26	1.392979
C24	C25	1.396177
C25	H48	1.083955
C26	H49	1.077205
C28	C29	1.497210
C28	C31	1.388162
C28	C30	1.386673
C30	C32	1.380068
C31	C33	1.379917
C32	H52	1.080832
C32	C34	1.385732
C33	H53	1.080774
C33	C34	1.386455
C34	H54	1.081048

Total SCF energy

	Value	Units
Total Energy	-2014.63137381	Eh
Nuclear Repulsion	3289.70476184	Eh
Electronic Energy	-5304.33613565	Eh
One Electron Energy	-9298.46314574	Eh
Two Electron Energy	3994.12701009	Eh
Potential Energy	-4022.35733430	Eh
Kinetic Energy	2007.72596050	Eh
Virial Ratio	2.00343942
Dispersion correction	-0.025045042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.41428	21.45220	2.03791
y	15.81901	-15.44165	0.37736
z	-2.03008	1.95489	-0.07519
μ [Debye]			5.27149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63137381	Eh
Final Single Point Energy	-2014.65641885
Nuclear Repulsion	3289.70476184	Eh
Dispersion correction	-0.025045042	Eh

Report data

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