Chlorfluazuron_CONF23_gas

Title:	Chlorfluazuron_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344202
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H9Cl3F5N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Chlorfluazuron_CONF23_gas
Cl	-1.948042	0.793030	2.926190
Cl	-1.558060	1.966906	-2.269755
Cl	-5.703106	2.473630	0.412650
F	-7.143327	-2.828472	0.342606
F	-7.250247	-2.259742	-1.724178
F	-5.745314	-3.657697	-1.071047
F	7.223846	1.582757	-1.215860
F	6.198918	-2.531398	0.729059
O	-2.924117	1.648045	0.305436
O	3.049850	0.219050	2.574359
O	4.629290	0.192256	-1.243529
N	2.517233	0.591627	0.377237
N	4.671494	0.004761	1.026026
N	-3.267707	-0.553862	-0.212429
C	1.151232	0.861742	0.439625
C	-1.588825	1.375202	0.342236
C	0.381596	0.734436	1.592983
C	0.548455	1.259685	-0.753589
C	-0.977765	0.984476	1.521577
C	-0.809081	1.504554	-0.795402
C	-3.755336	0.628601	0.045439
C	-5.469106	-1.405971	-0.467325
C	-5.129876	0.897745	0.065713
C	6.664243	-0.456266	-0.233816
C	-5.990508	-0.140779	-0.195919
C	3.339439	0.278153	1.405299
C	-4.096379	-1.557956	-0.464213
C	5.223577	-0.060391	-0.219628
C	-6.399357	-2.545280	-0.732591
C	7.617065	0.389323	-0.786115
C	7.101517	-1.693546	0.215483
C	8.949568	0.042295	-0.872450
C	8.421366	-2.088177	0.137007
C	9.339796	-1.204760	-0.408713
H	0.818662	0.433454	2.530254
H	1.133976	1.366454	-1.657563
H	2.946082	0.605354	-0.543102
H	-7.057818	0.037682	-0.186769
H	-3.629864	-2.512417	-0.669969
H	5.258306	-0.201597	1.820566
H	9.662458	0.735781	-1.295666
H	8.717410	-3.065519	0.491002
H	10.379344	-1.494047	-0.475137

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	1.717855
Cl2	C20	1.717107
Cl3	C23	1.712417
F4	C29	1.337811
F5	C29	1.337457
F6	C29	1.334090
F7	C30	1.328001
F8	C31	1.334332
O9	C21	1.340817
O9	C16	1.363379
O10	C26	1.205843
O11	C28	1.210529
N12	H37	1.015443
N12	C15	1.393848
N12	C26	1.353218
N13	H40	1.009072
N13	C28	1.364073
N13	C26	1.411723
N14	C21	1.304798
N14	C27	1.326008
C15	C17	1.392401
C15	C18	1.394797
C16	C19	1.384524
C16	C20	1.385263
C17	H35	1.077076
C17	C19	1.384009
C18	C20	1.380077
C18	H36	1.082314
C21	C23	1.400789
C22	C27	1.381119
C22	C29	1.494576
C22	C25	1.395074
C23	C25	1.373925
C24	C31	1.387062
C24	C28	1.494134
C24	C30	1.388497
C25	H38	1.082166
C27	H39	1.082113
C30	C32	1.379654
C31	C33	1.379816
C32	H41	1.080855
C32	C34	1.386534
C33	C34	1.386272
C33	H42	1.080811
C34	H43	1.081092

Total SCF energy

	Value	Units
Total Energy	-3037.56394145	Eh
Nuclear Repulsion	3882.04011047	Eh
Electronic Energy	-6919.60405193	Eh
One Electron Energy	-11907.44380311	Eh
Two Electron Energy	4987.83975118	Eh
Potential Energy	-6067.19070612	Eh
Kinetic Energy	3029.62676467	Eh
Virial Ratio	2.00261985
Dispersion correction	-0.022550216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.15863	-42.22221	2.93642
y	-1.85195	1.42552	-0.42642
z	1.33864	-1.59281	-0.25416
μ [Debye]			7.56970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3037.56394145	Eh
Final Single Point Energy	-3037.58649167
Nuclear Repulsion	3882.04011047	Eh
Dispersion correction	-0.022550216	Eh

Report data

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