Flucycloxuron_E_CONF80_gas

Title:	Flucycloxuron_E_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344070
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_CONF80_gas
Cl	-5.958677	0.284656	-5.912891
F	6.594268	1.386462	-0.021234
F	5.687312	-1.394494	3.614487
O	-4.443088	1.085494	0.398024
O	2.297285	-0.053320	-0.850083
O	4.136125	0.948657	2.722755
N	-4.337267	-0.238257	0.724798
N	1.901777	0.920585	1.186551
N	4.002129	0.099750	0.611752
C	-4.358635	-2.483892	0.042528
C	-2.944633	-3.012082	0.143971
C	-3.814466	-2.948902	1.353450
C	-4.556519	-1.039358	-0.239133
C	-4.917012	-0.673546	-1.627348
C	-4.310031	-1.354545	-2.682078
C	-5.863268	0.304852	-1.930235
C	-4.617112	-1.061759	-3.999908
C	-6.190873	0.594533	-3.243558
C	-5.560062	-0.084932	-4.273597
C	-3.727963	1.851023	1.341081
C	-2.243972	1.614103	1.270480
C	-1.612814	1.350142	0.061167
C	-1.463845	1.656629	2.417218
C	0.521473	1.150248	1.146411
C	-0.249643	1.116075	-0.013803
C	-0.100045	1.436620	2.359890
C	2.652981	0.317064	0.242004
C	6.089740	0.002329	1.788512
C	4.650838	0.409944	1.768561
C	7.021325	0.523736	0.903405
C	6.559332	-0.874858	2.756902
C	8.360220	0.193129	0.952397
C	7.887090	-1.242664	2.835946
C	8.781055	-0.699206	1.925997
H	-5.072388	-3.134171	-0.451732
H	-2.142225	-2.289078	0.066288
H	-2.728354	-3.976567	-0.297506
H	-4.209670	-3.875409	1.747824
H	-3.594099	-2.197637	2.097965
H	-3.574377	-2.120238	-2.473542
H	-6.368133	0.839375	-1.139347
H	-4.127441	-1.589931	-4.806205
H	-6.932972	1.348883	-3.465085
H	-3.968985	2.887852	1.094680
H	-4.093840	1.654951	2.354849
H	-2.192712	1.312196	-0.852668
H	-1.924693	1.848041	3.379115
H	0.200369	0.904879	-0.969882
H	0.483565	1.462287	3.272887
H	2.372289	1.132104	2.059719
H	4.520313	-0.369396	-0.115850
H	9.053274	0.628269	0.246276
H	8.210164	-1.940162	3.595845
H	9.825013	-0.975338	1.978348

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	1.727071
F2	C30	1.334778
F3	C31	1.328869
O4	N7	1.367588
O4	C20	1.409537
O5	C27	1.206797
O6	C29	1.210631
N7	C13	1.272398
N8	H50	1.014172
N8	C24	1.399856
N8	C27	1.349338
N9	H51	1.008968
N9	C27	1.415676
N9	C29	1.362076
C10	C13	1.484981
C10	C12	1.493610
C10	C11	1.512837
C10	H35	1.084712
C11	H36	1.082880
C11	C12	1.491121
C11	H37	1.082548
C12	H39	1.080400
C12	H38	1.081727
C13	C14	1.480174
C14	C16	1.394419
C14	C15	1.394504
C15	C17	1.384449
C15	H40	1.082109
C16	H41	1.079864
C16	C18	1.384217
C17	H42	1.081137
C17	C19	1.385010
C18	H43	1.081124
C18	C19	1.385848
C20	H44	1.092620
C20	C21	1.504442
C20	H45	1.095461
C21	C23	1.387593
C21	C22	1.389415
C22	C25	1.385151
C22	H46	1.082966
C23	H47	1.083635
C23	C26	1.382621
C24	C25	1.393515
C24	C26	1.393135
C25	H48	1.077591
C26	H49	1.083892
C28	C30	1.386770
C28	C31	1.388435
C28	C29	1.495656
C30	C32	1.379979
C31	C33	1.380026
C32	C34	1.386096
C32	H52	1.080869
C33	H53	1.080892
C33	C34	1.386552
C34	H54	1.081128

Total SCF energy

	Value	Units
Total Energy	-2014.63039813	Eh
Nuclear Repulsion	3345.39565562	Eh
Electronic Energy	-5360.02605375	Eh
One Electron Energy	-9409.88820415	Eh
Two Electron Energy	4049.86215040	Eh
Potential Energy	-4022.35496926	Eh
Kinetic Energy	2007.72457113	Eh
Virial Ratio	2.00343963
Dispersion correction	-0.026100095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.96901	20.92609	1.95707
y	-8.54463	7.85588	-0.68874
z	11.48034	-10.77090	0.70944
μ [Debye]			5.57333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63039813	Eh
Final Single Point Energy	-2014.65649823
Nuclear Repulsion	3345.39565562	Eh
Dispersion correction	-0.026100095	Eh

Report data

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