Hexaflumuron_CONF5_octanol

Title:	Hexaflumuron_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343596
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_CONF5_octanol
Cl	-2.838574	-2.702630	0.555735
Cl	-3.226862	2.268170	-1.433863
F	-4.734813	1.404369	1.073203
F	-4.621561	-0.594637	1.847956
F	-6.694580	-1.367150	0.210124
F	-6.803272	0.665187	-0.587755
F	5.815153	-0.988388	-2.037159
F	5.389261	0.637610	2.300877
O	-4.268501	-0.267870	-0.339217
O	1.777976	2.166024	-1.035912
O	3.510815	-1.312859	0.383439
N	1.277372	0.069913	-0.276826
N	3.473881	0.819175	-0.424075
C	-0.112758	0.060326	-0.335011
C	-2.904441	-0.154395	-0.315517
C	-0.731170	-1.116153	0.090149
C	-0.894955	1.115349	-0.798989
C	-2.106650	-1.216394	0.095245
C	-2.274423	0.989324	-0.785981
C	-4.969136	0.117272	0.759686
C	5.575259	-0.184797	0.134280
C	2.109143	1.081019	-0.608074
C	4.086941	-0.299227	0.046510
C	-6.461932	-0.068190	0.493341
C	6.397739	-0.572531	-0.908959
C	6.183828	0.253939	1.297436
C	7.773283	-0.536950	-0.816661
C	7.553984	0.308994	1.440482
C	8.339747	-0.093716	0.369933
H	-0.132446	-1.955925	0.418995
H	-0.455161	2.025878	-1.169725
H	1.715666	-0.778140	0.074244
H	4.067297	1.600308	-0.677270
H	-7.065985	0.236081	1.350874
H	8.386981	-0.849119	-1.650662
H	7.996849	0.657347	2.363602
H	9.416629	-0.060475	0.461860

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	1.719494
Cl2	C19	1.721144
F3	C20	1.345295
F4	C20	1.346089
F5	C24	1.349679
F6	C24	1.350231
F7	C25	1.336106
F8	C26	1.336201
O9	C15	1.368977
O9	C20	1.358974
O10	C22	1.212416
O11	C23	1.213628
N12	C22	1.350520
N12	H32	1.017126
N12	C14	1.391380
N13	H33	1.013123
N13	C22	1.401759
N13	C23	1.359454
C14	C17	1.392904
C14	C16	1.395456
C15	C18	1.390337
C15	C19	1.387931
C16	C18	1.379137
C16	H30	1.082510
C17	H31	1.076999
C17	C19	1.385274
C20	C24	1.527670
C21	C23	1.495289
C21	C25	1.383893
C21	C26	1.384116
C24	H34	1.092165
C25	C27	1.379096
C26	C28	1.378703
C27	H35	1.081495
C27	C29	1.387567
C28	H36	1.081494
C28	C29	1.387687
C29	H37	1.081310

Solvation input


CPCM Dielectric	-0.03331606Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2469.43717316	Eh
Nuclear Repulsion	3088.49411675	Eh
Electronic Energy	-5557.93128991	Eh
One Electron Energy	-9548.76212393	Eh
Two Electron Energy	3990.83083402	Eh
Potential Energy	-4932.01118618	Eh
Kinetic Energy	2462.57401302	Eh
Virial Ratio	2.00278699
Dispersion correction	-0.018104730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.42921	-37.89046	3.53875
y	1.64199	-1.55675	0.08524
z	-0.34204	1.11661	0.77458
μ [Debye]			9.21029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2469.43717316	Eh
Final Single Point Energy	-2469.45527789
CPCM Dielectric	-0.03331606	Eh
Nuclear Repulsion	3088.49411675	Eh
Dispersion correction	-0.018104730	Eh

Report data

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