flupoxam_CONF120_octanol

Title:	flupoxam_CONF120_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371899
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_CONF120_octanol
Cl	1.449181	-3.508029	2.178604
F	5.115830	-0.951541	-0.428696
F	5.540216	-0.530037	-2.528597
F	3.975025	1.489410	-0.138179
F	4.205263	1.889245	-2.246965
F	5.940957	1.596567	-1.006038
O	2.278708	-0.612534	-1.052250
O	-3.556745	0.934229	-4.114305
N	-2.516713	0.083171	-0.271672
N	-2.622605	0.164027	-1.595189
N	-4.135574	1.479965	-0.611367
N	-5.064017	2.297267	-3.107177
C	-1.572555	-0.794925	0.313701
C	0.702613	-1.567510	0.448114
C	-0.253573	-0.727703	-0.105777
C	2.143559	-1.516056	0.019180
C	-3.426957	0.889189	0.321592
C	-1.977561	-1.701558	1.277823
C	0.288435	-2.455409	1.438870
C	3.302614	-0.870365	-1.962434
C	-3.582706	1.087789	1.762956
C	-1.031401	-2.533218	1.850346
C	4.650964	-0.312441	-1.529593
C	-3.606774	1.010256	-1.756873
C	-2.478326	1.263034	2.595642
C	-4.867595	1.134587	2.299965
C	4.689886	1.195574	-1.219267
C	-2.662603	1.470274	3.953326
C	-5.045002	1.336503	3.659607
C	-3.943600	1.501759	4.488373
C	-4.069920	1.406547	-3.112466
H	0.025116	-0.010646	-0.865038
H	2.763626	-1.215943	0.872303
H	2.471130	-2.520265	-0.277643
H	-3.013262	-1.771618	1.581501
H	3.437408	-1.944458	-2.146484
H	3.023164	-0.411513	-2.913065
H	-1.328438	-3.246841	2.606549
H	-1.475216	1.259230	2.188875
H	-5.726470	1.001957	1.654625
H	-1.802276	1.612701	4.593947
H	-6.045249	1.362968	4.071503
H	-4.083213	1.659089	5.550089
H	-5.442805	2.656311	-2.245679
H	-5.448448	2.635135	-3.975293

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	1.732786
F2	C23	1.355184
F3	C23	1.355037
F4	C27	1.328953
F5	C27	1.331241
F6	C27	1.330955
O7	C20	1.394021
O7	C16	1.408041
O8	C31	1.220702
N9	C13	1.416033
N9	C17	1.352838
N9	N10	1.330206
N10	C24	1.307988
N11	C17	1.312085
N11	C24	1.346269
N12	C31	1.334780
N12	H44	1.007260
N12	H45	1.007754
C13	C15	1.385711
C13	C18	1.384032
C14	C15	1.387935
C14	C19	1.393379
C14	C16	1.504313
C15	H32	1.080886
C16	H34	1.097198
C16	H33	1.096526
C17	C21	1.463294
C18	H35	1.081575
C18	C22	1.383712
C19	C22	1.384678
C20	H36	1.098053
C20	C23	1.522064
C20	H37	1.091942
C21	C25	1.394178
C21	C26	1.393380
C22	H38	1.081356
C23	C27	1.540106
C24	C31	1.486332
C25	C28	1.385717
C25	H39	1.082453
C26	C29	1.385954
C26	H40	1.082460
C28	C30	1.388604
C28	H41	1.082055
C29	C30	1.388254
C29	H42	1.082060
C30	H43	1.082352

Solvation input


CPCM Dielectric	-0.04290609Eh
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	-2061.57674694	Eh
Nuclear Repulsion	3225.10111152	Eh
Electronic Energy	-5286.67785846	Eh
One Electron Energy	-9248.07545329	Eh
Two Electron Energy	3961.39759483	Eh
Potential Energy	-4116.44422758	Eh
Kinetic Energy	2054.86748064	Eh
Virial Ratio	2.00326506
Dispersion correction	-0.022403800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.32068	45.06490	-1.25578
y	2.46128	-2.60814	-0.14687
z	13.14240	-10.50204	2.64036
μ [Debye]			7.44102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57674694	Eh
Final Single Point Energy	-2061.59915074
CPCM Dielectric	-0.04290609	Eh
Nuclear Repulsion	3225.10111152	Eh
Dispersion correction	-0.022403800	Eh

Report data

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