Chlorfluazuron_CONF21_gas

Title:	Chlorfluazuron_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344203
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_CONF21_gas
Cl	-1.665264	-0.534354	2.732840
Cl	-1.772062	2.839909	-1.410064
Cl	-5.602060	2.178686	1.474420
F	-6.157215	-3.477376	-0.995234
F	-7.788219	-2.138190	-0.553568
F	-6.782127	-2.026195	-2.450631
F	7.038378	-0.826413	2.164804
F	6.452216	-0.598589	-2.468288
O	-2.884609	1.383884	0.856785
O	3.252679	2.241112	-1.187403
O	4.554117	-1.148336	0.772332
N	2.549757	0.532766	0.164936
N	4.774102	0.732943	-0.488909
N	-3.367777	-0.537331	-0.295446
C	1.185602	0.796723	0.286072
C	-1.559156	1.147604	0.648399
C	0.514245	0.118965	1.302911
C	0.480408	1.655574	-0.552160
C	-0.843409	0.295210	1.474439
C	-0.882954	1.807417	-0.364459
C	-3.777164	0.512696	0.366937
C	-5.623367	-1.234495	-0.573618
C	-5.129218	0.781803	0.602910
C	6.681368	-0.703222	-0.141110
C	-6.059652	-0.109787	0.120146
C	3.458539	1.243839	-0.542246
C	-4.261318	-1.397348	-0.758565
C	5.235145	-0.410816	0.094497
C	-6.592065	-2.222389	-1.141932
C	7.520962	-0.966071	0.936279
C	7.230691	-0.834182	-1.410002
C	8.840554	-1.333773	0.772248
C	8.541945	-1.209120	-1.619588
C	9.340005	-1.457957	-0.514823
H	1.049342	-0.547768	1.966480
H	0.970311	2.194909	-1.345740
H	2.911307	-0.268851	0.672514
H	-7.110756	0.074938	0.293387
H	-3.862056	-2.250710	-1.293434
H	5.422312	1.300282	-1.014104
H	9.459508	-1.520224	1.638419
H	8.921092	-1.309627	-2.626722
H	10.369745	-1.753668	-0.659264

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	1.716740
Cl2	C20	1.717511
Cl3	C23	1.713007
F4	C29	1.336266
F5	C29	1.335682
F6	C29	1.336903
F7	C30	1.327277
F8	C31	1.334727
O9	C16	1.362380
O9	C21	1.339990
O10	C26	1.205471
O11	C28	1.211278
N12	H37	1.015354
N12	C15	1.394728
N12	C26	1.353372
N13	C28	1.364224
N13	H40	1.008900
N13	C26	1.412291
N14	C27	1.323829
N14	C21	1.307251
C15	C18	1.391961
C15	C17	1.394288
C16	C19	1.386078
C16	C20	1.385093
C17	C19	1.379749
C17	H35	1.082213
C18	H36	1.077338
C18	C20	1.384574
C21	C23	1.398625
C22	C25	1.391625
C22	C27	1.384162
C22	C29	1.495758
C23	C25	1.376118
C24	C28	1.494180
C24	C31	1.388882
C24	C30	1.390962
C25	H38	1.081182
C27	H39	1.083384
C30	C32	1.379650
C31	C33	1.379816
C32	H41	1.080796
C32	C34	1.386155
C33	H42	1.080821
C33	C34	1.385397
C34	H43	1.081052

Total SCF energy

	Value	Units
Total Energy	-3037.56357879	Eh
Nuclear Repulsion	3874.11215903	Eh
Electronic Energy	-6911.67573782	Eh
One Electron Energy	-11891.62795985	Eh
Two Electron Energy	4979.95222203	Eh
Potential Energy	-6067.17807989	Eh
Kinetic Energy	3029.61450111	Eh
Virial Ratio	2.00262379
Dispersion correction	-0.022433090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.32324	-42.41923	2.90401
y	-1.40873	0.81205	-0.59667
z	-1.98618	1.91254	-0.07364
μ [Debye]			7.53793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3037.56357879	Eh
Final Single Point Energy	-3037.58601188
Nuclear Repulsion	3874.11215903	Eh
Dispersion correction	-0.022433090	Eh

Report data

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