flutriafol_CONF57_octanol

Title:	flutriafol_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437252
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H13F2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
flutriafol_CONF57_octanol
F	0.755843	1.903167	1.991322
F	4.373308	-1.535777	-1.075722
O	-1.082006	-0.201517	1.628391
N	-1.732224	-1.825625	-0.594091
N	-2.525823	-2.468446	0.265464
N	-1.234181	-3.921858	-0.843326
C	-0.772781	0.252423	0.338416
C	-1.739109	-0.389276	-0.684376
C	0.638242	-0.208077	0.006502
C	-0.859058	1.773621	0.282407
C	1.264264	-1.218746	0.726292
C	1.298692	0.339437	-1.089867
C	-0.082403	2.530384	1.155619
C	-1.695217	2.478797	-0.578138
C	2.526831	-1.671076	0.366842
C	2.557476	-0.101814	-1.465325
C	-0.118508	3.908409	1.193854
C	-1.751435	3.866819	-0.562783
C	-0.963640	-2.703670	-1.244133
C	3.151924	-1.103626	-0.723584
C	-0.965888	4.581994	0.325430
C	-2.194481	-3.719669	0.080580
H	-2.764690	-0.061689	-0.509745
H	-1.472771	-0.109590	-1.702697
H	0.778386	-1.673942	1.577403
H	0.836304	1.128264	-1.671062
H	-2.321282	1.953338	-1.286037
H	-2.016101	-0.042202	1.805658
H	3.011539	-2.457022	0.931320
H	3.065625	0.331210	-2.316941
H	0.508983	4.444839	1.893912
H	-2.411912	4.382513	-1.246689
H	-0.243788	-2.414089	-1.994011
H	-1.004578	5.662899	0.346422
H	-2.667444	-4.520129	0.628338

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	C13	1.339573
F2	C20	1.342585
O3	H28	0.964022
O3	C7	1.402040
N4	C8	1.439200
N4	C19	1.335754
N4	N5	1.334861
N5	C22	1.307489
N6	C22	1.347835
N6	C19	1.310657
C7	C10	1.524672
C7	C9	1.520925
C7	C8	1.546503
C8	H24	1.089100
C8	H23	1.090700
C9	C11	1.389767
C9	C12	1.392117
C10	C13	1.392258
C10	C14	1.391752
C11	C15	1.388482
C11	H25	1.080588
C12	C16	1.385716
C12	H26	1.083438
C13	C17	1.379028
C14	C18	1.389245
C14	H27	1.081289
C15	H29	1.082261
C15	C20	1.379047
C16	H30	1.082116
C16	C20	1.381005
C17	H31	1.082397
C17	C21	1.387779
C18	H32	1.081618
C18	C21	1.384732
C19	H33	1.079056
C21	H34	1.081801
C22	H35	1.079106

Solvation input


CPCM Dielectric	-0.03261706Eh
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	-1056.79694803	Eh
Nuclear Repulsion	1811.48859997	Eh
Electronic Energy	-2868.28554800	Eh
One Electron Energy	-5041.88360112	Eh
Two Electron Energy	2173.59805312	Eh
Potential Energy	-2109.42256883	Eh
Kinetic Energy	1052.62562081	Eh
Virial Ratio	2.00396278
Dispersion correction	-0.019060066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.08563	9.86903	-1.21660
y	5.86623	-3.41072	2.45550
z	-4.18917	3.08847	-1.10070
μ [Debye]			7.50633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.79694803	Eh
Final Single Point Energy	-1056.81600809
CPCM Dielectric	-0.03261706	Eh
Nuclear Repulsion	1811.48859997	Eh
Dispersion correction	-0.019060066	Eh

Report data

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