fluindapyr_CONF24_octanol

Title:	fluindapyr_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422607
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
fluindapyr_CONF24_octanol
F	4.747972	1.857792	-0.722052
F	-2.154938	-2.085385	-1.420270
F	-2.589711	-0.328607	-2.631758
O	-1.187089	2.025872	0.934659
N	-0.501349	0.216029	-0.233981
N	-4.921644	0.257896	0.940814
N	-4.796591	-0.526651	-0.118801
C	4.162855	-0.721808	0.700868
C	3.261283	-1.957681	0.872900
C	1.810367	-1.461919	0.945581
C	3.207548	0.232439	0.015428
C	1.879316	-0.174009	0.152936
C	4.566505	-0.146255	2.062752
C	5.410008	-1.065296	-0.109521
C	0.830122	-2.529267	0.470764
C	0.849023	0.610552	-0.356049
C	3.477343	1.430494	-0.612425
C	1.158032	1.799714	-1.011444
C	2.470712	2.219347	-1.137171
C	-1.443705	0.973585	0.372601
C	-2.826474	0.460260	0.346452
C	-3.538521	-0.426482	-0.495396
C	-3.779465	0.877254	1.252840
C	-3.133120	-1.169867	-1.712267
C	-6.192044	0.385155	1.619012
H	3.541089	-2.557343	1.741360
H	3.363088	-2.600860	-0.007820
H	1.559466	-1.203839	1.981749
H	5.111881	0.792481	1.953310
H	3.698641	0.047690	2.695878
H	5.215738	-0.844750	2.595156
H	5.156507	-1.371381	-1.126094
H	6.110042	-0.232908	-0.171720
H	5.938507	-1.896360	0.362019
H	0.890524	-2.678623	-0.609056
H	-0.202334	-2.309582	0.740059
H	1.069087	-3.483713	0.942804
H	0.366959	2.402792	-1.436377
H	2.707520	3.147123	-1.641270
H	-0.744981	-0.702670	-0.563032
H	-3.706151	1.556595	2.086873
H	-3.972000	-1.701361	-2.161129
H	-6.916367	-0.244790	1.112964
H	-6.103022	0.065457	2.655084
H	-6.534629	1.417366	1.590158

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	C17	1.345028
F2	C24	1.371231
F3	C24	1.359586
O4	C20	1.220274
N5	C16	1.412110
N5	C20	1.352726
N5	H40	1.005803
N6	C23	1.336240
N6	C25	1.445705
N6	N7	1.324363
N7	C22	1.317041
C8	C9	1.539418
C8	C14	1.526468
C8	C11	1.514274
C8	C13	1.532620
C9	C10	1.534998
C9	H26	1.091837
C9	H27	1.095313
C10	H28	1.096905
C10	C12	1.513853
C10	C15	1.524980
C11	C12	1.395818
C11	C17	1.379248
C12	C16	1.391440
C13	H29	1.091164
C13	H30	1.091628
C13	H31	1.092178
C14	H33	1.089397
C14	H32	1.091500
C14	H34	1.091938
C15	H35	1.091772
C15	H36	1.089379
C15	H37	1.091281
C16	C18	1.392528
C17	C19	1.382372
C18	C19	1.383845
C18	H38	1.081697
C19	H39	1.082110
C20	C21	1.475207
C21	C23	1.379716
C21	C22	1.414931
C22	C24	1.482480
C23	H41	1.078188
C24	H42	1.089809
C25	H45	1.087960
C25	H44	1.087923
C25	H43	1.085154

Solvation input


CPCM Dielectric	-0.02888960Eh
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	-1237.14580912	Eh
Nuclear Repulsion	2280.14689585	Eh
Electronic Energy	-3517.29270498	Eh
One Electron Energy	-6224.78643438	Eh
Two Electron Energy	2707.49372941	Eh
Potential Energy	-2469.29428666	Eh
Kinetic Energy	1232.14847754	Eh
Virial Ratio	2.00405579
Dispersion correction	-0.023362644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.41402	-17.40991	-1.99589
y	-11.11613	9.75885	-1.35728
z	17.03600	-15.97697	1.05903
μ [Debye]			6.69962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.14580912	Eh
Final Single Point Energy	-1237.16917177
CPCM Dielectric	-0.0288896	Eh
Nuclear Repulsion	2280.14689585	Eh
Dispersion correction	-0.023362644	Eh

Report data

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