flupoxam_CONF32_octanol

Title:	flupoxam_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371819
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_CONF32_octanol
Cl	1.795397	-3.450340	1.364859
F	3.432259	1.749734	0.333682
F	2.187191	0.211081	1.253436
F	5.544318	-0.084264	0.326893
F	4.316453	-1.428151	1.481231
F	4.757983	0.537567	2.232481
O	2.839201	-1.524584	-0.945731
O	-6.745816	-0.482475	0.330201
N	-2.725725	0.011932	-0.156996
N	-3.950513	-0.413470	0.148890
N	-4.058587	1.510503	-0.975674
N	-6.835537	1.459890	-0.836065
C	-1.610603	-0.784294	0.201961
C	0.490242	-1.824344	-0.366938
C	-0.592332	-1.023825	-0.708405
C	1.596000	-2.053931	-1.360744
C	-2.795590	1.184911	-0.830834
C	-1.573624	-1.349262	1.466109
C	0.504914	-2.397750	0.902984
C	2.950273	-0.130019	-0.964425
C	-1.673912	1.990383	-1.316419
C	-0.513893	-2.169370	1.812174
C	3.238377	0.410207	0.425770
C	-4.719461	0.511979	-0.361910
C	-0.537482	2.222032	-0.543117
C	-1.784967	2.581316	-2.574117
C	4.485011	-0.160785	1.131346
C	0.476245	3.031562	-1.032134
C	-0.763239	3.380255	-3.061184
C	0.369401	3.606325	-2.291593
C	-6.200487	0.441348	-0.251965
H	-0.637406	-0.603632	-1.705151
H	1.762697	-3.122259	-1.507971
H	1.301348	-1.639125	-2.330516
H	-2.364998	-1.162917	2.179311
H	3.761665	0.169499	-1.634766
H	2.043107	0.372316	-1.321800
H	-0.487022	-2.623619	2.793147
H	-0.447811	1.796766	0.448222
H	-2.667985	2.407692	-3.175434
H	1.349129	3.219361	-0.422893
H	-0.853940	3.827738	-4.042308
H	1.165898	4.234272	-2.669445
H	-6.331664	2.202318	-1.293630
H	-7.841560	1.512766	-0.809114

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	1.728184
F2	C23	1.356615
F3	C23	1.352654
F4	C27	1.332341
F5	C27	1.325537
F6	C27	1.332181
O7	C20	1.399106
O7	C16	1.413504
O8	C31	1.220553
N9	C17	1.354555
N9	N10	1.332156
N9	C13	1.416447
N10	C24	1.307155
N11	C17	1.312307
N11	C24	1.345552
N12	H44	1.007201
N12	H45	1.007772
N12	C31	1.334874
C13	C18	1.385145
C13	C15	1.386729
C14	C19	1.393453
C14	C16	1.504347
C14	C15	1.389027
C15	H32	1.082634
C16	H33	1.091233
C16	H34	1.095145
C17	C21	1.463810
C18	C22	1.383968
C18	H35	1.081506
C19	C22	1.384468
C20	H36	1.094269
C20	H37	1.096817
C20	C23	1.519043
C21	C26	1.394037
C21	C25	1.393962
C22	H38	1.081375
C23	C27	1.542065
C24	C31	1.486780
C25	C28	1.386405
C25	H39	1.082426
C26	H40	1.082335
C26	C29	1.385448
C28	C30	1.388526
C28	H41	1.080911
C29	H42	1.082161
C29	C30	1.387895
C30	H43	1.082357

Solvation input


CPCM Dielectric	-0.04468864Eh
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	-2061.57275729	Eh
Nuclear Repulsion	3420.92816726	Eh
Electronic Energy	-5482.50092455	Eh
One Electron Energy	-9639.13232874	Eh
Two Electron Energy	4156.63140419	Eh
Potential Energy	-4116.45642955	Eh
Kinetic Energy	2054.88367226	Eh
Virial Ratio	2.00325521
Dispersion correction	-0.026588887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.32565	32.47069	1.14504
y	13.62844	-11.58586	2.04258
z	-21.40521	18.93371	-2.47150
μ [Debye]			8.65391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57275729	Eh
Final Single Point Energy	-2061.59934618
CPCM Dielectric	-0.04468864	Eh
Nuclear Repulsion	3420.92816726	Eh
Dispersion correction	-0.026588887	Eh

Report data

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