Chlorfluazuron_CONF8_gas

Title:	Chlorfluazuron_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344197
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_CONF8_gas
Cl	-1.631800	-0.299585	2.796477
Cl	-1.796120	2.598976	-1.690407
Cl	-5.574651	2.228108	1.420222
F	-7.556404	-1.695928	-1.813741
F	-6.086783	-3.263266	-1.638773
F	-7.326182	-2.741303	0.045871
F	6.500686	-1.303858	-2.182017
F	7.086997	0.017210	2.261438
O	-2.872677	1.416203	0.758504
O	3.177889	1.760156	-1.712086
O	4.626952	-0.924442	1.076060
N	2.547531	0.470491	0.072853
N	4.751330	0.528014	-0.673477
N	-3.381522	-0.529488	-0.334757
C	1.182969	0.739188	0.171614
C	-1.552587	1.153046	0.545260
C	0.526673	0.184176	1.270190
C	0.464790	1.500355	-0.746783
C	-0.826263	0.389442	1.445709
C	-0.893262	1.685294	-0.549695
C	-3.775880	0.533257	0.311169
C	-5.638955	-1.236598	-0.544443
C	-5.124483	0.809207	0.573845
C	6.732219	-0.635793	0.048602
C	-6.061307	-0.095162	0.137244
C	3.421861	0.978860	-0.826273
C	-4.284963	-1.403243	-0.759025
C	5.268587	-0.376145	0.207448
C	-6.650075	-2.240170	-0.994231
C	7.293117	-1.126925	-1.122706
C	7.585751	-0.474161	1.134049
C	8.630831	-1.448816	-1.229820
C	8.930642	-0.774199	1.068787
C	9.442439	-1.267016	-0.121525
H	1.068751	-0.411863	1.992791
H	0.941116	1.938756	-1.607486
H	2.939957	-0.168045	0.758180
H	-7.110080	0.088910	0.330879
H	-3.895297	-2.264166	-1.286264
H	5.372182	0.949954	-1.347692
H	9.020770	-1.838238	-2.159717
H	9.559318	-0.624506	1.935258
H	10.493266	-1.512623	-0.186579

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	1.717039
Cl2	C20	1.717903
Cl3	C23	1.712392
F4	C29	1.337620
F5	C29	1.333963
F6	C29	1.337934
F7	C30	1.334688
F8	C31	1.327105
O9	C16	1.362851
O9	C21	1.339954
O10	C26	1.206072
O11	C28	1.211120
N12	C15	1.394267
N12	C26	1.353263
N12	H37	1.015578
N13	C26	1.412125
N13	H40	1.008988
N13	C28	1.364217
N14	C27	1.326521
N14	C21	1.304671
C15	C18	1.392340
C15	C17	1.394859
C16	C20	1.384530
C16	C19	1.386162
C17	C19	1.379629
C17	H35	1.082249
C18	H36	1.076983
C18	C20	1.384685
C21	C23	1.401384
C22	C25	1.394975
C22	C27	1.380982
C22	C29	1.493931
C23	C25	1.373369
C24	C31	1.390265
C24	C30	1.388445
C24	C28	1.494947
C25	H38	1.082267
C27	H39	1.082132
C30	C32	1.380060
C31	C33	1.379498
C32	C34	1.385668
C32	H41	1.080930
C33	C34	1.386235
C33	H42	1.080932
C34	H43	1.081107

Total SCF energy

	Value	Units
Total Energy	-3037.56432401	Eh
Nuclear Repulsion	3872.90915002	Eh
Electronic Energy	-6910.47347403	Eh
One Electron Energy	-11889.18944634	Eh
Two Electron Energy	4978.71597231	Eh
Potential Energy	-6067.17470083	Eh
Kinetic Energy	3029.61037682	Eh
Virial Ratio	2.00262540
Dispersion correction	-0.022460509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.65184	-42.68791	2.96392
y	-1.32089	0.83022	-0.49066
z	-1.78092	1.81597	0.03504
μ [Debye]			7.63675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3037.56432401	Eh
Final Single Point Energy	-3037.58678452
Nuclear Repulsion	3872.90915002	Eh
Dispersion correction	-0.022460509	Eh

Report data

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