flupoxam_CONF208_octanol

Title:	flupoxam_CONF208_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371859
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_CONF208_octanol
Cl	1.824716	-3.432533	1.449965
F	5.025892	0.067063	-0.721540
F	3.791247	1.814495	-0.299817
F	2.617966	0.236853	1.803055
F	4.664503	0.888931	1.949175
F	4.226997	-1.159802	1.465802
O	2.721707	-1.497714	-0.923018
O	-6.932868	1.243498	-0.792489
N	-2.803499	-0.103656	-0.042771
N	-4.035958	-0.547742	0.194973
N	-4.116707	1.430463	-0.835850
N	-6.799692	-0.694916	0.371666
C	-1.683634	-0.896136	0.305532
C	0.420378	-1.909380	-0.299124
C	-0.689270	-1.141569	-0.629105
C	1.516843	-2.127838	-1.307626
C	-2.859977	1.101957	-0.656504
C	-1.600098	-1.425528	1.582430
C	0.489054	-2.436956	0.989386
C	2.685276	-0.103533	-1.029810
C	-1.714212	1.925743	-1.044003
C	-0.510389	-2.208361	1.921229
C	3.832243	0.463552	-0.221336
C	-4.792387	0.400617	-0.297838
C	-0.625082	2.115011	-0.194739
C	-1.746470	2.570385	-2.279109
C	3.834645	0.092718	1.277459
C	0.424200	2.931643	-0.587088
C	-0.690908	3.378974	-2.668769
C	0.397249	3.559044	-1.825648
C	-6.279741	0.359211	-0.263938
H	-0.770707	-0.740364	-1.631792
H	1.746684	-3.189495	-1.407533
H	1.184880	-1.774500	-2.290437
H	-2.374533	-1.231440	2.312266
H	2.800483	0.231887	-2.069756
H	1.751143	0.329662	-0.655509
H	-0.440602	-2.630550	2.914316
H	-0.599587	1.647958	0.781447
H	-2.594497	2.431334	-2.937172
H	1.260382	3.083287	0.082019
H	-0.720223	3.869544	-3.632853
H	1.219890	4.192986	-2.130301
H	-6.221577	-1.394475	0.807546
H	-7.799598	-0.797064	0.444112

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	1.728381
F2	C23	1.353590
F3	C23	1.353842
F4	C27	1.333167
F5	C27	1.331849
F6	C27	1.325979
O7	C20	1.398740
O7	C16	1.413038
O8	C31	1.219797
N9	C13	1.415428
N9	N10	1.331424
N9	C17	1.354016
N10	C24	1.309363
N11	C24	1.344092
N11	C17	1.311279
N12	H44	1.006773
N12	H45	1.007718
N12	C31	1.336235
C13	C18	1.384811
C13	C15	1.386558
C14	C19	1.394027
C14	C16	1.505668
C14	C15	1.389151
C15	H32	1.083041
C16	H33	1.090836
C16	H34	1.095885
C17	C21	1.463406
C18	C22	1.383863
C18	H35	1.081703
C19	C22	1.385451
C20	H37	1.095611
C20	H36	1.098757
C20	C23	1.513522
C21	C26	1.393589
C21	C25	1.394014
C22	H38	1.081358
C23	C27	1.543992
C24	C31	1.488316
C25	H39	1.082464
C25	C28	1.386297
C26	H40	1.082373
C26	C29	1.385591
C28	C30	1.388665
C28	H41	1.081619
C29	H42	1.082117
C29	C30	1.388295
C30	H43	1.082328

Solvation input


CPCM Dielectric	-0.04774734Eh
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	-2061.57433410	Eh
Nuclear Repulsion	3422.05876228	Eh
Electronic Energy	-5483.63309638	Eh
One Electron Energy	-9640.74464240	Eh
Two Electron Energy	4157.11154602	Eh
Potential Energy	-4116.45079266	Eh
Kinetic Energy	2054.87645856	Eh
Virial Ratio	2.00325950
Dispersion correction	-0.026653920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.40963	33.17733	0.76769
y	6.75868	-8.29983	-1.54115
z	-14.74031	14.83144	0.09113
μ [Debye]			4.38251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.5743341	Eh
Final Single Point Energy	-2061.60098802
CPCM Dielectric	-0.04774734	Eh
Nuclear Repulsion	3422.05876228	Eh
Dispersion correction	-0.026653920	Eh

Report data

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