Flufenoxuron_CONF4_gas

Title:	Flufenoxuron_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343641
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H11ClF6N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
Flufenoxuron_CONF4_gas
Cl	3.291280	1.135476	-2.129754
F	-0.315797	-0.416677	1.341848
F	8.368864	0.518230	1.264078
F	7.356419	2.370870	0.835170
F	6.852635	1.245810	2.598255
F	-5.371431	2.361132	1.490955
F	-7.031390	-1.657736	-0.204161
O	3.246622	-1.772049	-1.486801
O	-3.085301	-0.898580	-2.608230
O	-3.986928	-0.253341	1.378353
N	-2.164833	-0.923404	-0.513219
N	-4.399676	-0.364579	-0.859591
C	1.920017	-1.553858	-1.227238
C	4.172280	-1.047724	-0.812386
C	-0.823229	-1.169343	-0.818502
C	6.140742	0.376924	0.540267
C	1.472793	-1.075144	-0.005703
C	1.014512	-1.863274	-2.226960
C	0.119509	-0.889368	0.165642
C	-0.343129	-1.680720	-2.022731
C	4.312698	0.323301	-1.013264
C	5.029385	-1.696739	0.064205
C	5.290236	1.033272	-0.335596
C	6.013986	-0.993125	0.733218
C	7.183630	1.134792	1.306884
C	-6.149508	0.335934	0.631473
C	-3.159753	-0.757134	-1.411874
C	-4.739716	-0.129761	0.440137
C	-6.403193	1.575417	1.203874
C	-7.248129	-0.454502	0.330157
C	-7.683301	2.025645	1.453557
C	-8.545396	-0.048932	0.569808
C	-8.749993	1.200312	1.133538
H	2.146329	-0.834775	0.806513
H	1.371088	-2.240977	-3.175208
H	-1.029528	-1.919893	-2.817932
H	4.919889	-2.763361	0.207518
H	5.377184	2.095950	-0.511339
H	6.674433	-1.520715	1.407906
H	-2.397018	-0.735702	0.457252
H	-5.100967	-0.220461	-1.570327
H	-7.835810	3.002461	1.890304
H	-9.371346	-0.701486	0.324804
H	-9.758617	1.537403	1.327773

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	C21	1.717403
F2	C19	1.340294
F3	C25	1.336698
F4	C25	1.334263
F5	C25	1.337730
F6	C29	1.328268
F7	C30	1.334258
O8	C13	1.369256
O8	C14	1.355111
O9	C27	1.206987
O10	C28	1.209219
N11	C15	1.397707
N11	H40	1.015360
N11	C27	1.350960
N12	C27	1.412984
N12	C28	1.363840
N12	H41	1.008823
C13	C17	1.386118
C13	C18	1.383879
C14	C22	1.387177
C14	C21	1.392759
C15	C20	1.393618
C15	C19	1.391287
C16	C23	1.386106
C16	C25	1.499894
C16	C24	1.389364
C17	C19	1.376681
C17	H34	1.082184
C18	H35	1.081194
C18	C20	1.385000
C20	H36	1.077354
C21	C23	1.385234
C22	C24	1.382783
C22	H37	1.081763
C23	H38	1.080616
C24	H39	1.081548
C26	C29	1.388639
C26	C28	1.496995
C26	C30	1.386560
C29	C31	1.379755
C30	C32	1.380153
C31	H42	1.080822
C31	C33	1.386152
C32	C33	1.385735
C32	H43	1.080762
C33	H44	1.081055

Total SCF energy

	Value	Units
Total Energy	-2201.55459962	Eh
Nuclear Repulsion	3333.07724601	Eh
Electronic Energy	-5534.63184563	Eh
One Electron Energy	-9657.33326482	Eh
Two Electron Energy	4122.70141919	Eh
Potential Energy	-4396.10063964	Eh
Kinetic Energy	2194.54604002	Eh
Virial Ratio	2.00319363
Dispersion correction	-0.021411573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.73257	25.80234	-1.93023
y	-9.64136	9.60443	-0.03692
z	-5.41168	5.55436	0.14268
μ [Debye]			4.92053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.55459962	Eh
Final Single Point Energy	-2201.57601119
Nuclear Repulsion	3333.07724601	Eh
Dispersion correction	-0.021411573	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License