flupoxam_CONF99_octanol

Title:	flupoxam_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371741
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF99_octanol
Cl	1.061096	-4.891297	0.861479
F	1.942337	1.750509	-0.897331
F	3.480090	1.945029	0.639931
F	4.482964	2.480644	-1.706504
F	3.679955	0.704681	-2.616012
F	5.213856	0.544305	-1.108181
O	2.287706	-1.015021	-0.880705
O	-6.060891	2.075726	-1.159955
N	-2.593932	-0.339881	0.102312
N	-3.759152	-0.539165	-0.508515
N	-3.530573	1.615525	0.026726
N	-6.249380	-0.131809	-1.630401
C	-1.703883	-1.426658	0.285588
C	0.489146	-2.381760	0.024277
C	-0.397318	-1.328865	-0.163276
C	1.907996	-2.307583	-0.486620
C	-2.464376	0.966281	0.433439
C	-2.170734	-2.575660	0.901112
C	0.006161	-3.533097	0.640340
C	2.718333	-0.205059	0.178042
C	-1.337359	1.570603	1.145287
C	-1.305945	-3.641483	1.072098
C	3.045837	1.165297	-0.376595
C	-4.287798	0.658678	-0.536469
C	-0.942713	2.858501	0.786778
C	-0.689845	0.922111	2.196564
C	4.126215	1.218534	-1.476338
C	0.096955	3.481970	1.457552
C	0.348657	1.552134	2.865150
C	0.748497	2.828895	2.494738
C	-5.619318	0.939274	-1.139202
H	-0.069929	-0.429822	-0.668292
H	2.601332	-2.703345	0.264903
H	2.004665	-2.943714	-1.370425
H	-3.192799	-2.644000	1.248551
H	1.948743	-0.067569	0.950267
H	3.603417	-0.622763	0.672512
H	-1.655309	-4.548107	1.546999
H	-1.445320	3.371727	-0.022563
H	-1.004031	-0.062196	2.518049
H	0.399720	4.479274	1.166776
H	0.840512	1.044140	3.684405
H	1.559818	3.316689	3.019204
H	-5.843989	-1.052765	-1.594610
H	-7.155382	-0.033599	-2.060789

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.733925
F2	C23	1.353274
F3	C23	1.352732
F4	C27	1.331604
F5	C27	1.327422
F6	C27	1.331573
O7	C16	1.403638
O7	C20	1.400865
O8	C31	1.219402
N9	C13	1.416637
N9	N10	1.330624
N9	C17	1.353695
N10	C24	1.309609
N11	C17	1.312901
N11	C24	1.343925
N12	H44	1.006868
N12	C31	1.336216
N12	H45	1.007829
C13	C18	1.384567
C13	C15	1.384975
C14	C19	1.392259
C14	C16	1.509852
C14	C15	1.389094
C15	H32	1.081898
C16	H34	1.093215
C16	H33	1.096417
C17	C21	1.463591
C18	H35	1.081666
C18	C22	1.383140
C19	C22	1.385563
C20	H37	1.096518
C20	H36	1.098865
C20	C23	1.514185
C21	C25	1.393899
C21	C26	1.394632
C22	H38	1.081459
C23	C27	1.542558
C24	C31	1.488276
C25	H39	1.082150
C25	C28	1.385482
C26	H40	1.082093
C26	C29	1.386515
C28	H41	1.082050
C28	C30	1.388081
C29	H42	1.082201
C29	C30	1.388235
C30	H43	1.082243

Solvation input


CPCM Dielectric	-0.04614913Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.57662755	Eh
Nuclear Repulsion	3386.88599997	Eh
Electronic Energy	-5448.46262752	Eh
One Electron Energy	-9570.81333540	Eh
Two Electron Energy	4122.35070788	Eh
Potential Energy	-4116.43804088	Eh
Kinetic Energy	2054.86141333	Eh
Virial Ratio	2.00326796
Dispersion correction	-0.025959219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.12052	27.67672	1.55620
y	-3.00198	-0.32556	-3.32755
z	12.92989	-11.49881	1.43108
μ [Debye]			10.02073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57662755	Eh
Final Single Point Energy	-2061.60258677
CPCM Dielectric	-0.04614913	Eh
Nuclear Repulsion	3386.88599997	Eh
Dispersion correction	-0.025959219	Eh

Report data

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