flutolanil_CONF10_octanol

Title:	flutolanil_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422458
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_CONF10_octanol
F	-3.615077	-0.846302	-2.399059
F	-2.270616	0.822838	-2.473934
F	-1.629474	-1.044257	-1.609740
O	4.535631	-0.021244	0.019887
O	-0.227197	1.225921	-0.311853
N	-0.154115	-0.396100	1.294335
C	4.298010	0.854052	-1.087866
C	-2.265874	0.520786	0.674364
C	1.209104	-0.695631	1.409529
C	3.519239	-0.510302	0.753873
C	-3.158314	0.245735	-0.365582
C	2.187830	-0.130608	0.591455
C	-0.776710	0.488221	0.483093
C	5.624877	1.521266	-1.385887
C	3.770359	0.085712	-2.287028
C	1.560230	-1.623205	2.388236
C	3.872207	-1.441132	1.731025
C	-2.761085	0.909623	1.912504
C	-4.524120	0.373140	-0.152974
C	2.889145	-1.983436	2.538072
C	-2.666086	-0.202145	-1.711480
C	-4.126675	1.043866	2.117208
C	-5.007056	0.777986	1.083135
H	3.580961	1.628472	-0.794480
H	1.903425	0.589465	-0.156621
H	-0.756534	-0.958904	1.877142
H	6.380356	0.790809	-1.681547
H	5.507197	2.229850	-2.205819
H	5.997783	2.073396	-0.522418
H	3.570886	0.774775	-3.108451
H	2.839941	-0.442765	-2.076440
H	4.502484	-0.646365	-2.632897
H	0.801143	-2.061975	3.024347
H	4.908790	-1.729474	1.850206
H	-2.075454	1.128263	2.721556
H	-5.229077	0.153878	-0.942891
H	3.161478	-2.704299	3.297938
H	-4.496638	1.356449	3.084401
H	-6.073687	0.875971	1.232910

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	1.337268
F2	C21	1.337282
F3	C21	1.339428
O4	C7	1.431686
O4	C10	1.345721
O5	C13	1.215773
N6	C9	1.400484
N6	C13	1.351947
N6	H26	1.009614
C7	C14	1.514783
C7	H24	1.095427
C7	C15	1.518799
C8	C13	1.501750
C8	C18	1.389035
C8	C11	1.397709
C9	C12	1.395135
C9	C16	1.393395
C10	C17	1.394940
C10	C12	1.393986
C11	C19	1.388114
C11	C21	1.501441
C12	H25	1.076573
C14	H29	1.090635
C14	H28	1.090059
C14	H27	1.091664
C15	H30	1.090565
C15	H32	1.091590
C15	H31	1.090556
C16	C20	1.385003
C16	H33	1.083222
C17	H34	1.082520
C17	C20	1.382689
C18	H35	1.082801
C18	C22	1.387358
C19	H36	1.081207
C19	C23	1.387477
C20	H37	1.082222
C22	H38	1.081685
C22	C23	1.383860
C23	H39	1.081543

Solvation input


CPCM Dielectric	-0.02783466Eh
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	-1162.35409794	Eh
Nuclear Repulsion	1934.37725411	Eh
Electronic Energy	-3096.73135205	Eh
One Electron Energy	-5435.50728813	Eh
Two Electron Energy	2338.77593607	Eh
Potential Energy	-2320.08588793	Eh
Kinetic Energy	1157.73178999	Eh
Virial Ratio	2.00399256
Dispersion correction	-0.017031135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.31746	-31.83501	-1.51756
y	3.89875	-4.28056	-0.38181
z	8.88058	-7.00203	1.87854
μ [Debye]			6.21452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.35409794	Eh
Final Single Point Energy	-1162.37112908
CPCM Dielectric	-0.02783466	Eh
Nuclear Repulsion	1934.37725411	Eh
Dispersion correction	-0.017031135	Eh

Report data

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