flutolanil_CONF3_octanol

Title:	flutolanil_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422451
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H16F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
flutolanil_CONF3_octanol
F	-3.690738	-1.332068	-1.968021
F	-1.649575	-0.680031	-1.833612
F	-2.430079	-2.086876	-0.403720
O	4.527733	-0.105642	-0.274894
O	-0.073282	1.668795	-0.313580
N	-0.216819	-0.306746	0.821396
C	4.456538	1.168563	-0.923434
C	-2.208717	0.959994	0.417068
C	1.099210	-0.786259	0.833507
C	3.441396	-0.666281	0.286316
C	-3.152406	0.149479	-0.218876
C	2.162811	-0.114484	0.230287
C	-0.722493	0.808779	0.249834
C	4.426870	2.295253	0.094046
C	5.673184	1.250647	-1.821915
C	1.312861	-1.996080	1.489814
C	3.657302	-1.878828	0.942051
C	-2.641290	2.017025	1.208693
C	-4.508244	0.389527	-0.029312
C	2.590781	-2.528682	1.534515
C	-2.732170	-0.984437	-1.107864
C	-3.994013	2.247159	1.400804
C	-4.927480	1.430410	0.783455
H	3.561627	1.208814	-1.553879
H	1.983629	0.821389	-0.269998
H	-0.871994	-0.875862	1.336674
H	3.575827	2.231100	0.773038
H	5.337845	2.300218	0.695441
H	4.358592	3.255306	-0.418903
H	6.599163	1.207215	-1.245528
H	5.665180	2.192645	-2.370409
H	5.682960	0.442005	-2.553644
H	0.488688	-2.518752	1.959717
H	4.653534	-2.300588	0.979009
H	-1.913768	2.659182	1.687960
H	-5.251918	-0.225231	-0.517123
H	2.755797	-3.470170	2.041956
H	-4.315785	3.066828	2.028968
H	-5.985431	1.604875	0.924294

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C21	1.334005
F2	C21	1.338426
F3	C21	1.342553
O4	C10	1.345140
O4	C7	1.431528
O5	C13	1.215951
N6	C9	1.400718
N6	H26	1.009286
N6	C13	1.351586
C7	C14	1.518412
C7	C15	1.514673
C7	H24	1.095421
C8	C13	1.503228
C8	C18	1.389642
C8	C11	1.397107
C9	C12	1.395136
C9	C16	1.392858
C10	C17	1.395304
C10	C12	1.393700
C11	C19	1.389912
C11	C21	1.500888
C12	H25	1.076220
C14	H28	1.091593
C14	H29	1.090633
C14	H27	1.090605
C15	H30	1.091579
C15	H31	1.090078
C15	H32	1.090608
C16	C20	1.385187
C16	H33	1.083169
C17	H34	1.082463
C17	C20	1.382314
C18	H35	1.082290
C18	C22	1.385542
C19	C23	1.385564
C19	H36	1.081174
C20	H37	1.082186
C22	H38	1.081658
C22	C23	1.385482
C23	H39	1.081450

Solvation input


CPCM Dielectric	-0.02546449Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1162.35329926	Eh
Nuclear Repulsion	1942.22438890	Eh
Electronic Energy	-3104.57768816	Eh
One Electron Energy	-5450.88913901	Eh
Two Electron Energy	2346.31145085	Eh
Potential Energy	-2320.08934592	Eh
Kinetic Energy	1157.73604666	Eh
Virial Ratio	2.00398817
Dispersion correction	-0.017506552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.17335	-33.68423	-1.51087
y	14.71198	-14.40530	0.30668
z	7.54501	-6.12215	1.42286
μ [Debye]			5.33252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.35329926	Eh
Final Single Point Energy	-1162.37080581
CPCM Dielectric	-0.02546449	Eh
Nuclear Repulsion	1942.2243889	Eh
Dispersion correction	-0.017506552	Eh

Report data

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