Hexaflumuron_CONF1_gas

Title:	Hexaflumuron_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343603
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H8Cl2F6N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Hexaflumuron_CONF1_gas
Cl	-2.888189	-2.713168	0.116921
Cl	-3.176667	2.539437	-0.985597
F	-4.835360	1.287695	1.253291
F	-4.571997	-0.787580	1.738122
F	-6.625786	-1.459135	0.023282
F	-6.918027	0.661328	-0.424243
F	5.824510	-1.807576	-1.567231
F	5.431650	1.378051	1.819489
O	-4.275286	-0.138248	-0.380333
O	1.800587	2.229792	-0.905721
O	3.502775	-1.347443	0.282319
N	1.276375	0.093984	-0.266343
N	3.483245	0.827288	-0.394612
C	-0.116154	0.107581	-0.318423
C	-2.911097	-0.053467	-0.325258
C	-0.756952	-1.108322	-0.086303
C	-0.877791	1.240160	-0.590797
C	-2.135779	-1.184906	-0.095047
C	-2.259269	1.143611	-0.590216
C	-4.981660	0.043199	0.760652
C	5.577683	-0.219049	0.122034
C	2.112483	1.121982	-0.546776
C	4.088984	-0.321623	0.022164
C	-6.467198	-0.210064	0.495567
C	6.395820	-1.018544	-0.664151
C	6.199766	0.611561	1.042571
C	7.771388	-0.994347	-0.560065
C	7.571229	0.664165	1.185396
C	8.348559	-0.147481	0.373753
H	-0.182530	-2.006794	0.098679
H	-0.416181	2.189636	-0.802607
H	1.719758	-0.779322	0.000408
H	4.067529	1.618223	-0.620446
H	-7.045693	-0.094098	1.416452
H	8.373271	-1.626351	-1.197922
H	8.015732	1.322089	1.918844
H	9.424995	-0.119710	0.470251

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	C18	1.716577
Cl2	C19	1.716472
F3	C20	1.346428
F4	C20	1.346650
F5	C24	1.344761
F6	C24	1.344850
F7	C25	1.328352
F8	C26	1.334583
O9	C15	1.367930
O9	C20	1.354154
O10	C22	1.205555
O11	C23	1.209805
N12	C22	1.354437
N12	H32	1.015090
N12	C14	1.393569
N13	H33	1.008943
N13	C22	1.410314
N13	C23	1.364045
C14	C17	1.391766
C14	C16	1.393887
C15	C19	1.388553
C15	C18	1.390780
C16	H30	1.082327
C16	C18	1.380980
C17	H31	1.076779
C17	C19	1.384848
C20	C24	1.530110
C21	C23	1.495567
C21	C25	1.388030
C21	C26	1.387187
C24	H34	1.093679
C25	C27	1.379713
C26	C28	1.379883
C27	H35	1.080997
C27	C29	1.386479
C28	H36	1.080922
C28	C29	1.386281
C29	H37	1.081109

Total SCF energy

	Value	Units
Total Energy	-2469.41310039	Eh
Nuclear Repulsion	3087.31647150	Eh
Electronic Energy	-5556.72957189	Eh
One Electron Energy	-9546.14514045	Eh
Two Electron Energy	3989.41556856	Eh
Potential Energy	-4932.04305137	Eh
Kinetic Energy	2462.62995097	Eh
Virial Ratio	2.00275443
Dispersion correction	-0.018031207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.49492	-38.59174	2.90318
y	1.39771	-1.46932	-0.07161
z	-0.27931	0.81389	0.53458
μ [Debye]			7.50558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2469.41310039	Eh
Final Single Point Energy	-2469.4311316
Nuclear Repulsion	3087.3164715	Eh
Dispersion correction	-0.018031207	Eh

Report data

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