Flucycloxuron_E_CONF127_gas

Title:	Flucycloxuron_E_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344151
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_CONF127_gas
Cl	-5.146910	-3.295161	-5.231909
F	5.696573	0.177628	3.493377
F	6.437072	0.459081	-1.107586
O	-4.377152	1.229111	-0.606734
O	2.517679	3.183258	2.222498
O	3.907932	-0.177302	0.242753
N	-4.565623	0.424650	0.481698
N	1.842629	1.471827	0.855798
N	4.054301	1.681163	1.551915
C	-4.946897	-1.728419	1.343045
C	-3.709320	-2.102068	2.128433
C	-4.771457	-1.261373	2.751118
C	-4.811352	-0.791287	0.199422
C	-4.905329	-1.373736	-1.157908
C	-4.275914	-2.590715	-1.413048
C	-5.621222	-0.768726	-2.189869
C	-4.337371	-3.183291	-2.662888
C	-5.705782	-1.360888	-3.438141
C	-5.055075	-2.561929	-3.671264
C	-3.688208	2.393467	-0.213273
C	-2.241743	2.135536	0.110277
C	-1.572390	2.922450	1.035063
C	-1.525529	1.132019	-0.532844
C	0.484889	1.747893	0.658876
C	-0.224906	2.750232	1.314644
C	-0.185665	0.938725	-0.259254
C	2.730509	2.185410	1.577866
C	6.012331	0.338230	1.185629
C	4.554145	0.570132	0.942657
C	6.531240	0.122208	2.454017
C	6.899588	0.250456	0.120223
C	7.863939	-0.156814	2.677571
C	8.242461	-0.014984	0.297555
C	8.714149	-0.219594	1.585133
H	-5.662059	-2.526847	1.178840
H	-2.785384	-1.612923	1.846542
H	-3.598373	-3.130568	2.447309
H	-5.407858	-1.712782	3.500521
H	-4.563480	-0.212417	2.906363
H	-3.717435	-3.081003	-0.626235
H	-6.136875	0.165276	-2.021603
H	-3.832141	-4.120522	-2.850281
H	-6.272811	-0.887665	-4.227697
H	-3.772737	3.067935	-1.069216
H	-4.189844	2.868909	0.636464
H	-2.110991	3.699574	1.565279
H	-2.012582	0.490657	-1.256353
H	0.255251	3.387050	2.038804
H	0.351979	0.150580	-0.774211
H	2.217049	0.667713	0.364061
H	4.682360	2.252157	2.097065
H	8.221381	-0.325604	3.683636
H	8.900617	-0.060597	-0.558619
H	9.762825	-0.432519	1.739208

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	1.726753
F2	C30	1.334170
F3	C31	1.328518
O4	C20	1.408964
O4	N7	1.366515
O5	C27	1.206875
O6	C29	1.210832
N7	C13	1.272228
N8	C24	1.399446
N8	H50	1.014197
N8	C27	1.348671
N9	C29	1.362141
N9	C27	1.416815
N9	H51	1.008802
C10	C11	1.512628
C10	H35	1.084393
C10	C13	1.484743
C10	C12	1.493848
C11	H36	1.082766
C11	H37	1.082499
C11	C12	1.490852
C12	H39	1.080585
C12	H38	1.081842
C13	C14	1.480008
C14	C15	1.393663
C14	C16	1.394089
C15	H40	1.082292
C15	C17	1.384566
C16	C18	1.384193
C16	H41	1.080079
C17	H42	1.081099
C17	C19	1.384923
C18	H43	1.081139
C18	C19	1.385736
C20	C21	1.504485
C20	H44	1.093019
C20	H45	1.095325
C21	C23	1.390544
C21	C22	1.386541
C22	C25	1.386917
C22	H46	1.084040
C23	H47	1.082604
C23	C26	1.381104
C24	C25	1.392309
C24	C26	1.395478
C25	H48	1.077263
C26	H49	1.084165
C28	C29	1.496369
C28	C30	1.387350
C28	C31	1.389251
C30	C32	1.379825
C31	C33	1.380295
C32	H52	1.080936
C32	C34	1.385720
C33	H53	1.080872
C33	C34	1.386439
C34	H54	1.081109

Total SCF energy

	Value	Units
Total Energy	-2014.63109203	Eh
Nuclear Repulsion	3327.59188048	Eh
Electronic Energy	-5342.22297251	Eh
One Electron Energy	-9374.13849376	Eh
Two Electron Energy	4031.91552126	Eh
Potential Energy	-4022.35060904	Eh
Kinetic Energy	2007.71951702	Eh
Virial Ratio	2.00344250
Dispersion correction	-0.025667543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.17233	24.95731	1.78497
y	2.50815	-3.00887	-0.50072
z	14.85341	-14.26112	0.59229
μ [Debye]			4.94682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63109203	Eh
Final Single Point Energy	-2014.65675957
Nuclear Repulsion	3327.59188048	Eh
Dispersion correction	-0.025667543	Eh

Report data

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