Chlorfluazuron_CONF4_gas

Title:	Chlorfluazuron_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344198
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_CONF4_gas
Cl	-1.932318	0.641477	2.794532
Cl	-1.474875	1.817896	-2.395846
Cl	-5.538863	2.652837	0.348798
F	-7.697782	-2.222116	0.321684
F	-7.257527	-2.232200	-1.779518
F	-6.188454	-3.552200	-0.456936
F	7.227260	1.583966	-1.212363
F	6.393550	-2.574829	0.735227
O	-2.851165	1.588371	0.178415
O	3.051343	0.004125	2.491033
O	4.716575	0.062482	-1.289146
N	2.548417	0.345222	0.281772
N	4.712526	-0.146426	0.978429
N	-3.395048	-0.599529	-0.220427
C	1.183325	0.623971	0.326667
C	-1.539048	1.223747	0.214983
C	0.399987	0.504637	1.472012
C	0.598509	1.034797	-0.870820
C	-0.949571	0.799960	1.394429
C	-0.750906	1.322118	-0.919869
C	-3.770917	0.631334	-0.003431
C	-5.671365	-1.266159	-0.350304
C	-5.115218	1.019835	0.053482
C	6.759581	-0.481238	-0.233302
C	-6.071791	0.050281	-0.124982
C	3.362247	0.071150	1.327798
C	-4.317169	-1.537454	-0.390548
C	5.298611	-0.167677	-0.252933
C	-6.702598	-2.326074	-0.565848
C	7.675521	0.415437	-0.768275
C	7.257102	-1.688886	0.234683
C	9.027249	0.144371	-0.822704
C	8.599040	-2.006821	0.189356
C	9.477664	-1.075450	-0.341764
H	0.821441	0.185366	2.410300
H	1.192558	1.128287	-1.770696
H	2.994728	0.375215	-0.629852
H	-7.118475	0.320360	-0.079698
H	-3.943994	-2.538847	-0.562077
H	5.289101	-0.327886	1.786383
H	9.708576	0.875505	-1.234471
H	8.942744	-2.962921	0.557994
H	10.533462	-1.304364	-0.382287

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	1.717905
Cl2	C20	1.717101
Cl3	C23	1.712712
F4	C29	1.337502
F5	C29	1.337817
F6	C29	1.334013
F7	C30	1.328011
F8	C31	1.334602
O9	C16	1.362328
O9	C21	1.339751
O10	C26	1.205931
O11	C28	1.210569
N12	H37	1.015456
N12	C15	1.393984
N12	C26	1.353368
N13	H40	1.009037
N13	C28	1.363891
N13	C26	1.411613
N14	C27	1.326255
N14	C21	1.305139
C15	C17	1.392722
C15	C18	1.394548
C16	C19	1.384981
C16	C20	1.385184
C17	H35	1.077006
C17	C19	1.383670
C18	C20	1.380536
C18	H36	1.082318
C21	C23	1.400470
C22	C25	1.394319
C22	C27	1.381690
C22	C29	1.494430
C23	C25	1.373651
C24	C31	1.387426
C24	C28	1.494369
C24	C30	1.388945
C25	H38	1.081915
C27	H39	1.082345
C30	C32	1.379713
C31	C33	1.379831
C32	H41	1.080886
C32	C34	1.386413
C33	C34	1.386189
C33	H42	1.080812
C34	H43	1.081089

Total SCF energy

	Value	Units
Total Energy	-3037.56425151	Eh
Nuclear Repulsion	3873.92871453	Eh
Electronic Energy	-6911.49296603	Eh
One Electron Energy	-11891.22879574	Eh
Two Electron Energy	4979.73582971	Eh
Potential Energy	-6067.18956026	Eh
Kinetic Energy	3029.62530875	Eh
Virial Ratio	2.00262044
Dispersion correction	-0.022493701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.73445	-42.75428	2.98017
y	-2.49119	2.13606	-0.35514
z	1.33234	-1.51848	-0.18614
μ [Debye]			7.64325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3037.56425151	Eh
Final Single Point Energy	-3037.58674521
Nuclear Repulsion	3873.92871453	Eh
Dispersion correction	-0.022493701	Eh

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