flupoxam_CONF51_octanol

Title:	flupoxam_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371769
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_CONF51_octanol
Cl	1.516214	-4.068640	-0.978794
F	3.529802	0.734696	3.260903
F	3.810294	-1.148505	2.211515
F	5.836291	0.751211	2.042556
F	4.517693	2.008096	0.892813
F	5.032003	0.035924	0.183235
O	2.185881	0.192813	-0.001751
O	-6.299694	-0.242827	1.914657
N	-2.837811	-0.170606	-0.243475
N	-3.872948	-0.485826	0.532608
N	-4.123339	1.571954	-0.295183
N	-6.563070	1.822773	1.018988
C	-1.778491	-1.097505	-0.404431
C	0.581461	-1.573168	-0.490963
C	-0.461398	-0.671844	-0.319994
C	2.023662	-1.132119	-0.448715
C	-2.998946	1.073931	-0.753225
C	-2.088026	-2.427797	-0.634667
C	0.254247	-2.905166	-0.733566
C	2.183151	0.393028	1.383791
C	-2.093846	1.762383	-1.675180
C	-1.059181	-3.338139	-0.794136
C	3.546618	0.170010	2.030422
C	-4.618653	0.586847	0.477212
C	-1.838757	3.116543	-1.467476
C	-1.519111	1.111158	-2.765683
C	4.754359	0.753478	1.267871
C	-1.001556	3.806607	-2.329865
C	-0.685792	1.807703	-3.626430
C	-0.420840	3.153248	-3.408157
C	-5.908690	0.675526	1.212010
H	-0.243240	0.367888	-0.116264
H	2.608113	-1.839441	0.144703
H	2.435321	-1.163781	-1.460638
H	-3.115771	-2.758290	-0.695107
H	1.891490	1.430275	1.557922
H	1.459082	-0.239978	1.911656
H	-1.285232	-4.379731	-0.976787
H	-2.287103	3.627622	-0.625240
H	-1.732845	0.067928	-2.959682
H	-0.801856	4.856104	-2.157366
H	-0.246659	1.297987	-4.473852
H	0.233446	3.692854	-4.080587
H	-6.195659	2.544670	0.420613
H	-7.452200	1.981745	1.465896

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	1.733888
F2	C23	1.353971
F3	C23	1.356761
F4	C27	1.330684
F5	C27	1.330694
F6	C27	1.329814
O7	C20	1.399936
O7	C16	1.407671
O8	C31	1.220643
N9	C17	1.354504
N9	C13	1.416759
N9	N10	1.331607
N10	C24	1.307583
N11	C17	1.312284
N11	C24	1.346241
N12	H44	1.007064
N12	H45	1.007746
N12	C31	1.334783
C13	C18	1.385098
C13	C15	1.386741
C14	C15	1.388946
C14	C19	1.392890
C14	C16	1.508726
C15	H32	1.081731
C16	H34	1.092911
C16	H33	1.092718
C17	C21	1.463958
C18	H35	1.081267
C18	C22	1.382995
C19	C22	1.384279
C20	H36	1.091453
C20	C23	1.525422
C20	H37	1.097093
C21	C26	1.394135
C21	C25	1.393542
C22	H38	1.081376
C23	C27	1.542905
C24	C31	1.487275
C25	H39	1.082394
C25	C28	1.385932
C26	C29	1.385814
C26	H40	1.082426
C28	H41	1.082164
C28	C30	1.388100
C29	C30	1.388645
C29	H42	1.082022
C30	H43	1.082325

Solvation input


CPCM Dielectric	-0.04296613Eh
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	-2061.57553821	Eh
Nuclear Repulsion	3288.37568321	Eh
Electronic Energy	-5349.95122142	Eh
One Electron Energy	-9373.71365139	Eh
Two Electron Energy	4023.76242996	Eh
Potential Energy	-4116.42361553	Eh
Kinetic Energy	2054.84807733	Eh
Virial Ratio	2.00327395
Dispersion correction	-0.023513767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.12449	37.66617	0.54168
y	11.99064	-10.40842	1.58222
z	-17.90046	15.89454	-2.00591
μ [Debye]			6.63820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57553821	Eh
Final Single Point Energy	-2061.59905197
CPCM Dielectric	-0.04296613	Eh
Nuclear Repulsion	3288.37568321	Eh
Dispersion correction	-0.023513767	Eh

Report data

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