Flucycloxuron_E_CONF356_gas

Title:	Flucycloxuron_E_CONF356_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344093
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_CONF356_gas
Cl	-2.177105	-1.536984	-5.104180
F	5.055375	-0.765782	-1.096064
F	5.816334	1.214596	3.058431
O	-4.903897	1.424408	-0.233313
O	1.247912	-0.109107	3.021324
O	3.643852	1.567326	0.092668
N	-5.106865	0.414235	0.678783
N	1.190855	1.295079	1.211935
N	3.162257	0.258476	1.893532
C	-5.029625	-1.882405	1.112572
C	-5.353248	-3.250046	0.574412
C	-4.026342	-3.001809	1.199926
C	-4.789894	-0.729463	0.221362
C	-4.158136	-0.938183	-1.105417
C	-4.908114	-1.308858	-2.214039
C	-2.787602	-0.748856	-1.247485
C	-4.304432	-1.496281	-3.447777
C	-2.172547	-0.934613	-2.474270
C	-2.937667	-1.307397	-3.568348
C	-4.320493	2.534652	0.421931
C	-2.864013	2.288651	0.694092
C	-1.901563	2.570250	-0.268762
C	-2.449086	1.662473	1.862215
C	-0.171622	1.596874	1.103574
C	-0.575927	2.235232	-0.070401
C	-1.124402	1.313717	2.080015
C	1.777018	0.466407	2.102470
C	5.386774	0.245124	0.978509
C	3.985954	0.772064	0.938544
C	5.884292	-0.475937	-0.098448
C	6.266225	0.516457	2.014884
C	7.189055	-0.920121	-0.152319
C	7.582399	0.100655	2.000277
C	8.033390	-0.619282	0.905482
H	-5.517574	-1.601899	2.038053
H	-5.383599	-3.390465	-0.498012
H	-6.087906	-3.829283	1.117484
H	-3.823749	-3.405589	2.182717
H	-3.161911	-2.962938	0.549920
H	-5.978338	-1.442793	-2.120792
H	-2.193494	-0.445267	-0.394309
H	-4.893537	-1.780514	-4.308529
H	-1.107195	-0.783444	-2.578840
H	-4.452908	3.375171	-0.261482
H	-4.863245	2.756741	1.346675
H	-2.191261	3.044529	-1.198602
H	-3.179858	1.425055	2.625352
H	0.153013	2.462105	-0.839919
H	-0.845630	0.825897	2.999377
H	1.799218	1.685718	0.500857
H	3.549166	-0.402925	2.549895
H	7.532433	-1.486199	-1.006621
H	8.236175	0.343367	2.825966
H	9.061156	-0.953272	0.876011

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	1.729146
F2	C30	1.329041
F3	C31	1.333713
O4	C20	1.415043
O4	N7	1.376069
O5	C27	1.206425
O6	C29	1.210364
N7	C13	1.271908
N8	C27	1.350310
N8	C24	1.399702
N8	H50	1.014069
N9	C27	1.416255
N9	H51	1.008941
N9	C29	1.361709
C10	C12	1.505747
C10	C11	1.504922
C10	H35	1.083186
C10	C13	1.476821
C11	H37	1.081742
C11	C12	1.487807
C11	H36	1.082004
C12	H39	1.082248
C12	H38	1.081647
C13	C14	1.484259
C14	C16	1.390824
C14	C15	1.388852
C15	H40	1.082595
C15	C17	1.386243
C16	C18	1.384846
C16	H41	1.083070
C17	C19	1.385013
C17	H42	1.081077
C18	H43	1.081093
C18	C19	1.386140
C20	H45	1.095014
C20	C21	1.501973
C20	H44	1.091357
C21	C23	1.388803
C21	C22	1.390214
C22	C25	1.381628
C22	H46	1.083267
C23	H47	1.082946
C23	C26	1.387031
C24	C26	1.393343
C24	C25	1.396131
C25	H48	1.083966
C26	H49	1.077455
C28	C30	1.388269
C28	C29	1.497184
C28	C31	1.386048
C30	C32	1.379351
C31	C33	1.380369
C32	C34	1.386488
C32	H52	1.080826
C33	C34	1.385741
C33	H53	1.080784
C34	H54	1.081074

Total SCF energy

	Value	Units
Total Energy	-2014.62762901	Eh
Nuclear Repulsion	3470.46346874	Eh
Electronic Energy	-5485.09109775	Eh
One Electron Energy	-9659.73455798	Eh
Two Electron Energy	4174.64346023	Eh
Potential Energy	-4022.36043710	Eh
Kinetic Energy	2007.73280809	Eh
Virial Ratio	2.00343413
Dispersion correction	-0.028756501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.11717	31.02116	1.90399
y	-4.63250	3.90253	-0.72997
z	10.95455	-10.63803	0.31652
μ [Debye]			5.24512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.62762901	Eh
Final Single Point Energy	-2014.65638551
Nuclear Repulsion	3470.46346874	Eh
Dispersion correction	-0.028756501	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License