Hexaflumuron_CONF2_gas

Title:	Hexaflumuron_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343602
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_CONF2_gas
Cl	-2.889744	-2.698905	-0.103723
Cl	-3.188601	2.618766	-0.811590
F	-4.822174	1.205788	1.362098
F	-4.510820	-0.888769	1.707132
F	-6.595354	-1.505462	0.031029
F	-6.913745	0.623134	-0.351668
F	5.877988	-1.977097	-1.370976
F	5.354843	1.541206	1.656724
O	-4.278149	-0.097578	-0.374226
O	1.804606	2.267970	-0.945953
O	3.477881	-1.334607	0.191237
N	1.272715	0.121411	-0.353287
N	3.482370	0.845280	-0.466008
C	-0.119955	0.142767	-0.386228
C	-2.913427	-0.014865	-0.345572
C	-0.758429	-1.086449	-0.231102
C	-0.883465	1.292993	-0.561831
C	-2.136749	-1.160840	-0.216434
C	-2.265303	1.198056	-0.538386
C	-4.958542	-0.006672	0.792689
C	5.557713	-0.215706	0.130205
C	2.113037	1.151415	-0.612069
C	4.075468	-0.306950	-0.037503
C	-6.444549	-0.269381	0.538789
C	6.404238	-1.109812	-0.514410
C	6.145835	0.685246	1.007638
C	7.769926	-1.105291	-0.315999
C	7.504470	0.718243	1.243964
C	8.309477	-0.186603	0.571108
H	-0.181835	-1.996241	-0.126024
H	-0.423531	2.254743	-0.714836
H	1.713092	-0.760991	-0.112505
H	4.070447	1.639689	-0.669089
H	-7.014858	-0.186923	1.468415
H	8.393905	-1.810826	-0.846031
H	7.915478	1.432007	1.943873
H	9.376893	-0.176624	0.741855

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	1.716202
Cl2	C19	1.716257
F3	C20	1.346433
F4	C20	1.347129
F5	C24	1.344789
F6	C24	1.345229
F7	C25	1.327715
F8	C26	1.334035
O9	C15	1.367526
O9	C20	1.353842
O10	C22	1.205530
O11	C23	1.210583
N12	C22	1.354259
N12	H32	1.015156
N12	C14	1.393223
N13	H33	1.009040
N13	C22	1.410718
N13	C23	1.364923
C14	C17	1.391691
C14	C16	1.393802
C15	C19	1.388675
C15	C18	1.390383
C16	H30	1.082231
C16	C18	1.380404
C17	H31	1.076993
C17	C19	1.385294
C20	C24	1.530261
C21	C23	1.494490
C21	C25	1.389805
C21	C26	1.388341
C24	H34	1.093735
C25	C27	1.380033
C26	C28	1.379430
C27	H35	1.080770
C27	C29	1.386384
C28	H36	1.080860
C28	C29	1.385467
C29	H37	1.081032

Total SCF energy

	Value	Units
Total Energy	-2469.41301617	Eh
Nuclear Repulsion	3089.14188699	Eh
Electronic Energy	-5558.55490316	Eh
One Electron Energy	-9549.83690655	Eh
Two Electron Energy	3991.28200339	Eh
Potential Energy	-4932.04397871	Eh
Kinetic Energy	2462.63096254	Eh
Virial Ratio	2.00275399
Dispersion correction	-0.018025703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.33058	-38.39865	2.93193
y	1.42651	-1.54006	-0.11354
z	-0.01722	0.62622	0.60900
μ [Debye]			7.61691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2469.41301617	Eh
Final Single Point Energy	-2469.43104187
Nuclear Repulsion	3089.14188699	Eh
Dispersion correction	-0.018025703	Eh

Report data

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