flutolanil_CONF24_octanol

Title:	flutolanil_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422455
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_CONF24_octanol
F	-2.466414	0.168097	-2.559588
F	-1.848356	-1.456614	-1.290286
F	-3.878642	-1.337616	-1.976217
O	4.533038	-0.193249	-0.233038
O	-0.221124	1.050984	-0.688969
N	-0.135982	-0.286370	1.160119
C	4.368512	0.872220	-1.174639
C	-2.220355	0.684010	0.532002
C	1.203603	-0.689118	1.222467
C	3.507958	-0.620956	0.525989
C	-3.211964	0.201777	-0.325030
C	2.198760	-0.159567	0.400273
C	-0.756377	0.497839	0.251692
C	4.349517	2.216813	-0.469906
C	5.524180	0.756596	-2.146268
C	1.516205	-1.663590	2.167211
C	3.822525	-1.599085	1.470055
C	-2.583576	1.421917	1.650678
C	-4.547055	0.466078	-0.052167
C	2.823556	-2.107471	2.278959
C	-2.851759	-0.604283	-1.538252
C	-3.918295	1.695775	1.911294
C	-4.898848	1.216470	1.060062
H	3.436585	0.729436	-1.732099
H	1.942749	0.594143	-0.324480
H	-0.735443	-0.714546	1.850447
H	4.199107	3.015092	-1.197608
H	3.548422	2.294967	0.266025
H	5.296150	2.401486	0.041185
H	6.484279	0.874557	-1.640876
H	5.448221	1.535014	-2.905526
H	5.518911	-0.206320	-2.658081
H	0.744644	-2.074422	2.806743
H	4.841646	-1.952803	1.558640
H	-1.818419	1.801085	2.315942
H	-5.328781	0.090669	-0.697713
H	3.065402	-2.866976	3.010892
H	-4.187103	2.281248	2.780036
H	-5.942380	1.418621	1.258947

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	1.337232
F2	C21	1.339691
F3	C21	1.335694
O4	C10	1.345305
O4	C7	1.431400
O5	C13	1.215446
N6	C9	1.400208
N6	H26	1.009575
N6	C13	1.350968
C7	C14	1.518203
C7	C15	1.514266
C7	H24	1.095279
C8	C13	1.502153
C8	C18	1.388478
C8	C11	1.396546
C9	C12	1.395265
C9	C16	1.392787
C10	C17	1.395331
C10	C12	1.393802
C11	C19	1.388084
C11	C21	1.500463
C12	H25	1.076516
C14	H27	1.090607
C14	H28	1.090622
C14	H29	1.091527
C15	H30	1.091387
C15	H31	1.090035
C15	H32	1.090499
C16	C20	1.385166
C16	H33	1.083093
C17	H34	1.082391
C17	C20	1.382288
C18	H35	1.082502
C18	C22	1.387225
C19	C23	1.387047
C19	H36	1.081091
C20	H37	1.082157
C22	H38	1.081549
C22	C23	1.384129
C23	H39	1.081378

Solvation input


CPCM Dielectric	-0.02797911Eh
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	-1162.35404551	Eh
Nuclear Repulsion	1929.83252487	Eh
Electronic Energy	-3092.18657038	Eh
One Electron Energy	-5426.37840266	Eh
Two Electron Energy	2334.19183229	Eh
Potential Energy	-2320.10456047	Eh
Kinetic Energy	1157.75051496	Eh
Virial Ratio	2.00397627
Dispersion correction	-0.017044482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.90429	-34.22386	-1.31957
y	11.08906	-10.73660	0.35245
z	10.25400	-8.13325	2.12075
μ [Debye]			6.41172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.35404551	Eh
Final Single Point Energy	-1162.37108999
CPCM Dielectric	-0.02797911	Eh
Nuclear Repulsion	1929.83252487	Eh
Dispersion correction	-0.017044482	Eh

Report data

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