Bistrifluron_CONF6_octanol

Title:	Bistrifluron_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344211
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H7ClF8N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Bistrifluron_CONF6_octanol
Cl	-0.945303	-2.384556	-0.890778
F	-5.286599	-1.812093	-0.970467
F	-3.629193	-2.369517	-2.210661
F	-3.819477	-3.191924	-0.231008
F	-4.076610	2.158111	2.561664
F	-3.123238	3.518168	1.199565
F	-5.011108	2.624566	0.684598
F	4.740523	2.545522	0.941482
F	4.666558	-1.916479	-0.417608
O	0.660702	0.007123	-2.065274
O	2.661831	0.465340	1.507803
N	0.341736	0.080029	0.180016
N	2.484507	0.146383	-0.741504
C	-3.180595	-0.933082	-0.401295
C	-3.115594	1.231647	0.637071
C	-1.058198	0.097166	0.124098
C	-1.786898	-0.982955	-0.369166
C	-3.839159	0.173933	0.107738
C	-1.733546	1.198044	0.630926
C	-3.979993	-2.080752	-0.955505
C	-3.832528	2.388246	1.264970
C	1.100697	0.078896	-0.939039
C	4.660590	0.315600	0.264015
C	3.176067	0.316895	0.418460
C	5.402885	1.441671	0.588701
C	5.364437	-0.818234	-0.112664
C	6.779900	1.461791	0.538182
C	6.742107	-0.852409	-0.164629
C	7.440414	0.300202	0.163659
H	-1.146150	2.020520	1.018921
H	-4.919304	0.207224	0.096654
H	0.788865	0.288532	1.067455
H	3.014066	0.105102	-1.604374
H	7.323679	2.363342	0.786707
H	7.257766	-1.759883	-0.448992
H	8.521265	0.293626	0.127958

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	C17	1.716056
F2	C20	1.334024
F3	C20	1.334864
F4	C20	1.336175
F5	C21	1.339385
F6	C21	1.335700
F7	C21	1.334814
F8	C25	1.334790
F9	C26	1.336476
O10	C22	1.211261
O11	C24	1.213731
N12	C16	1.401155
N12	H32	1.015355
N12	C22	1.352149
N13	H33	1.013253
N13	C22	1.399466
N13	C24	1.361193
C14	C18	1.385028
C14	C17	1.394959
C14	C20	1.504438
C15	C18	1.386542
C15	C19	1.382470
C15	C21	1.498657
C16	C17	1.393189
C16	C19	1.387408
C18	H31	1.080715
C19	H30	1.082608
C23	C25	1.387249
C23	C24	1.492536
C23	C26	1.386675
C25	C27	1.378088
C26	C28	1.379073
C27	C29	1.387745
C27	H34	1.081783
C28	H35	1.081793
C28	C29	1.387054
C29	H36	1.081460

Solvation input


CPCM Dielectric	-0.03254721Eh
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	-2133.13949125	Eh
Nuclear Repulsion	2999.20132660	Eh
Electronic Energy	-5132.34081785	Eh
One Electron Energy	-8908.47625182	Eh
Two Electron Energy	3776.13543397	Eh
Potential Energy	-4259.78024693	Eh
Kinetic Energy	2126.64075569	Eh
Virial Ratio	2.00305587
Dispersion correction	-0.017129093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.29680	-32.16109	3.13571
y	5.06476	-4.50152	0.56324
z	0.73938	-0.38993	0.34944
μ [Debye]			8.14646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2133.13949125	Eh
Final Single Point Energy	-2133.15662034
CPCM Dielectric	-0.03254721	Eh
Nuclear Repulsion	2999.2013266	Eh
Dispersion correction	-0.017129093	Eh

Report data

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