fluindapyr_CONF37_octanol

Title:	fluindapyr_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422603
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_CONF37_octanol
F	4.906016	1.820761	-0.585343
F	-2.608723	0.232922	-2.630678
F	-3.926507	-1.501912	-2.478287
O	-0.698324	0.595409	1.817755
N	-0.466053	0.558207	-0.434185
N	-4.738940	0.005123	1.063057
N	-4.656029	-0.472546	-0.171638
C	4.059182	-0.658880	0.877220
C	3.094312	-1.855047	0.967643
C	1.663593	-1.301027	0.895983
C	3.213741	0.329532	0.102932
C	1.858635	-0.004642	0.143815
C	4.353168	-0.081740	2.266249
C	5.362691	-1.065091	0.194301
C	0.708587	-2.312406	0.272766
C	0.918088	0.833416	-0.450651
C	3.605651	1.478594	-0.551860
C	1.349720	1.975475	-1.120864
C	2.693550	2.300264	-1.185584
C	-1.192220	0.468703	0.709552
C	-2.626607	0.184740	0.544327
C	-3.388834	-0.371567	-0.508336
C	-3.557212	0.401675	1.540617
C	-2.932196	-0.846381	-1.844009
C	-6.010620	0.034137	1.751009
H	3.264346	-2.454754	1.864090
H	3.260200	-2.511285	0.106767
H	1.306085	-1.062062	1.903507
H	4.939729	0.836439	2.198841
H	3.436587	0.151935	2.811499
H	4.923715	-0.794171	2.866145
H	5.201071	-1.341681	-0.849091
H	6.115392	-0.278026	0.223224
H	5.788176	-1.934207	0.700713
H	0.935928	-2.474818	-0.782454
H	-0.338980	-2.027707	0.351509
H	0.808581	-3.272506	0.782444
H	0.623534	2.626684	-1.591403
H	3.023598	3.191156	-1.703646
H	-0.958884	0.759402	-1.290306
H	-3.444513	0.812140	2.531189
H	-2.055494	-1.494743	-1.798605
H	-6.773236	-0.339622	1.075468
H	-5.978183	-0.596528	2.637001
H	-6.260831	1.051726	2.042827

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	1.345046
F2	C24	1.374183
F3	C24	1.349327
O4	C20	1.219878
N5	C16	1.411332
N5	C20	1.357742
N5	H40	1.008120
N6	C25	1.446129
N6	N7	1.326467
N6	C23	1.334840
N7	C22	1.315046
C8	C9	1.539469
C8	C14	1.526605
C8	C11	1.513688
C8	C13	1.532619
C9	H26	1.091869
C9	C10	1.535913
C9	H27	1.095114
C10	H28	1.095455
C10	C12	1.511427
C10	C15	1.524245
C11	C12	1.396301
C11	C17	1.379380
C12	C16	1.392968
C13	H29	1.091627
C13	H30	1.091798
C13	H31	1.092226
C14	H33	1.089434
C14	H32	1.091462
C14	H34	1.092178
C15	H36	1.088417
C15	H37	1.091587
C15	H35	1.091582
C16	C18	1.392764
C17	C19	1.381548
C18	C19	1.384036
C18	H38	1.082971
C19	H39	1.082131
C20	C21	1.471530
C21	C23	1.380464
C21	C22	1.413707
C22	C24	1.489291
C23	H41	1.078154
C24	H42	1.091348
C25	H45	1.087773
C25	H43	1.085189
C25	H44	1.088013

Solvation input


CPCM Dielectric	-0.02901580Eh
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	-1237.14392211	Eh
Nuclear Repulsion	2281.47863060	Eh
Electronic Energy	-3518.62255271	Eh
One Electron Energy	-6227.07203356	Eh
Two Electron Energy	2708.44948085	Eh
Potential Energy	-2469.28684092	Eh
Kinetic Energy	1232.14291881	Eh
Virial Ratio	2.00405879
Dispersion correction	-0.023833661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.34548	-19.59825	-1.25277
y	-11.15421	10.91192	-0.24230
z	18.66000	-17.90083	0.75917
μ [Debye]			3.77393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.14392211	Eh
Final Single Point Energy	-1237.16775577
CPCM Dielectric	-0.0290158	Eh
Nuclear Repulsion	2281.4786306	Eh
Dispersion correction	-0.023833661	Eh

Report data

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