flupoxam_CONF387_octanol

Title:	flupoxam_CONF387_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371802
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_CONF387_octanol
Cl	1.592204	-4.202144	-1.936535
F	2.971126	-0.393485	3.581618
F	5.046025	0.116570	3.128500
F	4.057747	1.965983	1.247694
F	3.621360	2.291411	3.334335
F	2.078709	1.584396	2.015301
O	2.511464	-0.990031	0.937878
O	-4.721171	2.769441	1.966676
N	-2.096859	0.106174	-0.366676
N	-2.354718	0.346627	0.916250
N	-3.579972	1.689337	-0.380331
N	-3.395949	1.444968	3.237702
C	-1.216024	-0.939439	-0.737252
C	0.954843	-1.961459	-0.561942
C	0.065968	-0.953661	-0.212099
C	2.354756	-2.001618	-0.020820
C	-2.832369	0.931662	-1.147322
C	-1.648117	-1.921894	-1.611227
C	0.514007	-2.934341	-1.456491
C	3.809682	-0.912221	1.442824
C	-2.784653	0.995130	-2.608541
C	-0.767744	-2.923540	-1.979472
C	3.798342	0.053434	2.609620
C	-3.251376	1.299730	0.863452
C	-1.580568	0.905876	-3.305729
C	-3.972389	1.197423	-3.308832
C	3.375283	1.501276	2.292397
C	-1.572198	1.002818	-4.687956
C	-3.957819	1.289504	-4.691299
C	-2.758991	1.188374	-5.383714
C	-3.861640	1.910484	2.075541
H	0.370204	-0.166488	0.463175
H	2.556652	-2.984586	0.425027
H	3.070706	-1.873456	-0.844291
H	-2.656066	-1.917044	-2.003356
H	4.164476	-1.879963	1.823109
H	4.530543	-0.576166	0.687844
H	-1.086034	-3.697810	-2.663814
H	-0.644712	0.781805	-2.776483
H	-4.907947	1.274568	-2.770187
H	-0.633318	0.940828	-5.222220
H	-4.885421	1.439270	-5.227997
H	-2.748341	1.262955	-6.463359
H	-2.679822	0.739021	3.281368
H	-3.757591	1.807363	4.105511

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	1.732130
F2	C23	1.352332
F3	C23	1.352751
F4	C27	1.331583
F5	C27	1.330602
F6	C27	1.328456
O7	C16	1.402486
O7	C20	1.395133
O8	C31	1.220021
N9	N10	1.330492
N9	C13	1.416511
N9	C17	1.353445
N10	C24	1.309652
N11	C24	1.344160
N11	C17	1.311967
N12	H45	1.007575
N12	C31	1.335736
N12	H44	1.006532
C13	C18	1.384108
C13	C15	1.385457
C14	C15	1.388577
C14	C19	1.393217
C14	C16	1.501393
C15	H32	1.080831
C16	H33	1.098075
C16	H34	1.098688
C17	C21	1.463375
C18	H35	1.081550
C18	C22	1.383458
C19	C22	1.384381
C20	H37	1.096617
C20	H36	1.098645
C20	C23	1.514606
C21	C26	1.393573
C21	C25	1.394223
C22	H38	1.081262
C23	C27	1.541381
C24	C31	1.488154
C25	C28	1.385648
C25	H39	1.082276
C26	C29	1.385607
C26	H40	1.082293
C28	C30	1.388160
C28	H41	1.082024
C29	H42	1.082091
C29	C30	1.388112
C30	H43	1.082270

Solvation input


CPCM Dielectric	-0.04629355Eh
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	-2061.57728337	Eh
Nuclear Repulsion	3266.82931223	Eh
Electronic Energy	-5328.40659560	Eh
One Electron Energy	-9331.04335122	Eh
Two Electron Energy	4002.63675562	Eh
Potential Energy	-4116.45799739	Eh
Kinetic Energy	2054.88071402	Eh
Virial Ratio	2.00325886
Dispersion correction	-0.022182486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.51442	30.03790	2.52348
y	-4.07093	1.07962	-2.99130
z	-25.66112	24.00339	-1.65773
μ [Debye]			10.80306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57728337	Eh
Final Single Point Energy	-2061.59946586
CPCM Dielectric	-0.04629355	Eh
Nuclear Repulsion	3266.82931223	Eh
Dispersion correction	-0.022182486	Eh

Report data

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