Flucycloxuron_E_CONF257_gas

Title:	Flucycloxuron_E_CONF257_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344130
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_CONF257_gas
Cl	-7.893329	-4.319539	1.088059
F	6.349387	-1.653424	0.154129
F	6.906767	2.502745	2.173882
O	-3.912666	0.769919	0.118695
O	3.190871	2.472177	-1.188276
O	4.404763	0.143326	2.027083
N	-3.580307	0.494414	-1.171800
N	2.388518	1.374639	0.657434
N	4.657306	1.399991	0.139882
C	-3.874319	-0.840441	-3.085132
C	-4.503364	0.032577	-4.146357
C	-3.029181	0.062028	-3.921953
C	-4.131014	-0.546770	-1.651343
C	-5.043252	-1.468198	-0.937216
C	-4.786689	-1.937856	0.350061
C	-6.191731	-1.914237	-1.588214
C	-5.654060	-2.821713	0.968304
C	-7.076856	-2.783517	-0.973245
C	-6.801333	-3.231961	0.307625
C	-3.279743	1.973297	0.519956
C	-1.784927	1.863243	0.556635
C	-0.998584	2.437258	-0.430792
C	-1.146569	1.139322	1.557531
C	1.008234	1.582272	0.566149
C	0.382071	2.314660	-0.439317
C	0.226841	0.999989	1.566224
C	3.342080	1.801999	-0.196404
C	6.590912	0.434056	1.157585
C	5.104893	0.632433	1.171083
C	7.158910	-0.730517	0.669084
C	7.445612	1.384100	1.689800
C	8.521647	-0.949088	0.685679
C	8.813887	1.209645	1.731383
C	9.340860	0.032838	1.222070
H	-3.828555	-1.899746	-3.312719
H	-5.082071	0.881155	-3.804565
H	-4.887935	-0.445160	-5.038383
H	-2.390333	-0.406035	-4.658950
H	-2.599952	0.929123	-3.440660
H	-3.895347	-1.627063	0.874992
H	-6.407335	-1.568547	-2.590954
H	-5.441393	-3.187463	1.963202
H	-7.971197	-3.108779	-1.486191
H	-3.585874	2.796169	-0.134151
H	-3.683815	2.170946	1.514487
H	-1.473132	2.996926	-1.227436
H	-1.728201	0.675029	2.345234
H	0.954138	2.778277	-1.225354
H	0.700825	0.431199	2.357951
H	2.709934	0.809758	1.435640
H	5.338790	1.742163	-0.520888
H	8.928079	-1.868277	0.288069
H	9.446864	1.976499	2.155112
H	10.410523	-0.122160	1.243545

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	1.727530
F2	C30	1.331264
F3	C31	1.332687
O4	N7	1.360788
O4	C20	1.417646
O5	C27	1.206571
O6	C29	1.209191
N7	C13	1.271733
N8	C24	1.398795
N8	C27	1.349428
N8	H50	1.013905
N9	C27	1.415810
N9	H51	1.009019
N9	C29	1.361196
C10	C13	1.485896
C10	H35	1.084443
C10	C12	1.492976
C10	C11	1.511310
C11	C12	1.491456
C11	H36	1.082501
C11	H37	1.082515
C12	H39	1.080618
C12	H38	1.081838
C13	C14	1.480265
C14	C15	1.394089
C14	C16	1.393468
C15	H40	1.080109
C15	C17	1.384110
C16	C18	1.384659
C16	H41	1.082347
C17	H42	1.081121
C17	C19	1.386014
C18	H43	1.081090
C18	C19	1.384790
C20	C21	1.499311
C20	H45	1.091527
C20	H44	1.094847
C21	C22	1.386665
C21	C23	1.390451
C22	H46	1.083082
C22	C25	1.386114
C23	C26	1.380487
C23	H47	1.083670
C24	C25	1.392636
C24	C26	1.396345
C25	H48	1.077059
C26	H49	1.083981
C28	C30	1.384733
C28	C29	1.499263
C28	C31	1.384322
C30	C32	1.380254
C31	C33	1.379978
C32	C34	1.386724
C32	H52	1.080828
C33	H53	1.080866
C33	C34	1.386353
C34	H54	1.081048

Total SCF energy

	Value	Units
Total Energy	-2014.63010592	Eh
Nuclear Repulsion	3279.12598524	Eh
Electronic Energy	-5293.75609116	Eh
One Electron Energy	-9277.21926647	Eh
Two Electron Energy	3983.46317532	Eh
Potential Energy	-4022.36841913	Eh
Kinetic Energy	2007.73831321	Eh
Virial Ratio	2.00343262
Dispersion correction	-0.025042448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.15770	19.16943	2.01173
y	9.59440	-9.67430	-0.07989
z	-17.58703	17.39591	-0.19112
μ [Debye]			5.14045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63010592	Eh
Final Single Point Energy	-2014.65514836
Nuclear Repulsion	3279.12598524	Eh
Dispersion correction	-0.025042448	Eh

Report data

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