Chlorfluazuron_CONF30_gas

Title:	Chlorfluazuron_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344199
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_CONF30_gas
Cl	-1.741024	1.170199	3.060433
Cl	-1.705081	1.418268	-2.280271
Cl	-5.606231	2.607702	0.421613
F	-6.084318	-3.559832	-0.729842
F	-7.718970	-2.268755	-0.175329
F	-6.918830	-2.193746	-2.167836
F	7.109154	1.218611	-1.842789
F	6.356964	-2.434940	0.971699
O	-2.891947	1.591363	0.416882
O	3.228551	0.501699	2.462330
O	4.559942	-0.159825	-1.394466
N	2.532240	0.443632	0.281218
N	4.749235	0.043710	0.865738
N	-3.371508	-0.595777	-0.061623
C	1.171792	0.728155	0.392060
C	-1.567406	1.271855	0.395384
C	0.484188	0.817695	1.599000
C	0.485262	0.916506	-0.807712
C	-0.876394	1.078113	1.579066
C	-0.868047	1.182741	-0.799155
C	-3.781706	0.625709	0.147562
C	-5.612113	-1.277087	-0.459109
C	-5.131852	0.993927	0.101102
C	6.673397	-0.591553	-0.432549
C	-6.052378	0.022762	-0.214085
C	3.435735	0.348813	1.284349
C	-4.257918	-1.534759	-0.359864
C	5.225442	-0.221789	-0.384902
C	-6.584390	-2.331656	-0.879421
C	7.556946	0.133413	-1.223434
C	7.182641	-1.707862	0.216694
C	8.884327	-0.216908	-1.359408
C	8.500307	-2.100348	0.100381
C	9.344880	-1.342228	-0.694306
H	0.983945	0.680094	2.543139
H	1.004910	0.854194	-1.755077
H	2.896293	0.304425	-0.656125
H	-7.101575	0.281959	-0.266034
H	-3.856516	-2.526380	-0.523959
H	5.391007	-0.005286	1.642805
H	9.539189	0.381790	-1.976469
H	8.849403	-2.983439	0.616420
H	10.380893	-1.633271	-0.797149

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	1.717706
Cl2	C20	1.717499
Cl3	C23	1.712318
F4	C29	1.334489
F5	C29	1.336777
F6	C29	1.338239
F7	C30	1.327318
F8	C31	1.334323
O9	C21	1.340407
O9	C16	1.362702
O10	C26	1.205794
O11	C28	1.210764
N12	C26	1.353353
N12	C15	1.394295
N12	H37	1.015148
N13	H40	1.009012
N13	C26	1.411951
N13	C28	1.364318
N14	C21	1.305392
N14	C27	1.325276
C15	C18	1.395082
C15	C17	1.391949
C16	C20	1.387072
C16	C19	1.384246
C17	H35	1.077075
C17	C19	1.385424
C18	C20	1.379275
C18	H36	1.082320
C21	C23	1.400228
C22	C27	1.382060
C22	C29	1.494691
C22	C25	1.394087
C23	C25	1.374726
C24	C28	1.495182
C24	C31	1.388161
C24	C30	1.389868
C25	H38	1.081987
C27	H39	1.082295
C30	C32	1.379548
C31	C33	1.379789
C32	C34	1.385935
C32	H41	1.080763
C33	H42	1.080747
C33	C34	1.385488
C34	H43	1.081021

Total SCF energy

	Value	Units
Total Energy	-3037.56377359	Eh
Nuclear Repulsion	3875.41866229	Eh
Electronic Energy	-6912.98243588	Eh
One Electron Energy	-11894.19381701	Eh
Two Electron Energy	4981.21138113	Eh
Potential Energy	-6067.17721112	Eh
Kinetic Energy	3029.61343753	Eh
Virial Ratio	2.00262421
Dispersion correction	-0.022468076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.31619	-42.41573	2.90046
y	-2.74655	2.27666	-0.46989
z	0.96465	-1.29452	-0.32987
μ [Debye]			7.51542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3037.56377359	Eh
Final Single Point Energy	-3037.58624167
Nuclear Repulsion	3875.41866229	Eh
Dispersion correction	-0.022468076	Eh

Report data

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