flupoxam_CONF175_octanol

Title:	flupoxam_CONF175_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371877
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_CONF175_octanol
Cl	0.923415	-4.784565	1.074806
F	4.693861	1.019402	-2.010992
F	2.620708	1.517496	-1.539695
F	5.320634	0.786181	0.541876
F	3.275968	1.005403	1.181009
F	4.270861	2.633064	0.185310
O	2.108108	-0.878073	-0.555318
O	-6.633331	-0.304954	-1.371823
N	-2.776171	-0.338870	-0.048379
N	-4.007030	-0.639914	-0.457800
N	-3.721003	1.572834	-0.430623
N	-6.334621	1.942326	-1.303929
C	-1.866352	-1.384424	0.241723
C	0.349933	-2.320021	0.105744
C	-0.546555	-1.294654	-0.171206
C	1.784329	-2.226568	-0.333315
C	-2.611107	1.005489	-0.023259
C	-2.329387	-2.504669	0.913898
C	-0.134575	-3.448952	0.760717
C	3.334840	-0.703073	-1.198982
C	-1.410851	1.731350	0.396405
C	-1.456759	-3.547485	1.162991
C	3.678708	0.774315	-1.149896
C	-4.539112	0.533279	-0.677830
C	-0.959972	2.782878	-0.397952
C	-0.744552	1.422969	1.581150
C	4.139170	1.309343	0.219632
C	0.158210	3.509510	-0.019294
C	0.367754	2.158310	1.957959
C	0.823606	3.198201	1.158021
C	-5.940319	0.675996	-1.153702
H	-0.209365	-0.429095	-0.723546
H	2.446031	-2.654004	0.429143
H	1.924748	-2.822264	-1.246081
H	-3.359464	-2.571871	1.236080
H	4.140709	-1.284614	-0.733914
H	3.286367	-1.003981	-2.254401
H	-1.808657	-4.431892	1.676333
H	-1.477844	3.024913	-1.317178
H	-1.099505	0.623069	2.218813
H	0.509160	4.319138	-0.645685
H	0.875548	1.921852	2.883638
H	1.692963	3.769420	1.456170
H	-5.718252	2.712188	-1.099562
H	-7.270186	2.148815	-1.615848

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	1.732587
F2	C23	1.353547
F3	C23	1.350417
F4	C27	1.331689
F5	C27	1.327307
F6	C27	1.330698
O7	C16	1.404477
O7	C20	1.396352
O8	C31	1.220699
N9	C13	1.416020
N9	N10	1.331641
N9	C17	1.354688
N10	C24	1.306869
N11	C17	1.311371
N11	C24	1.345767
N12	C31	1.334779
N12	H45	1.007578
N12	H44	1.007156
C13	C18	1.386063
C13	C15	1.385797
C14	C19	1.392201
C14	C16	1.502996
C14	C15	1.389881
C15	H32	1.080726
C16	H33	1.096309
C16	H34	1.098960
C17	C21	1.464106
C18	H35	1.081377
C18	C22	1.382386
C19	C22	1.385534
C20	C23	1.517673
C20	H36	1.097225
C20	H37	1.098547
C21	C25	1.392841
C21	C26	1.393798
C22	H38	1.081447
C23	C27	1.540742
C24	C31	1.486675
C25	H39	1.082473
C25	C28	1.386256
C26	H40	1.082795
C26	C29	1.385618
C28	H41	1.082141
C28	C30	1.387709
C29	H42	1.081965
C29	C30	1.388911
C30	H43	1.082112

Solvation input


CPCM Dielectric	-0.04355896Eh
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	-2061.57540611	Eh
Nuclear Repulsion	3372.77053637	Eh
Electronic Energy	-5434.34594248	Eh
One Electron Energy	-9543.39398409	Eh
Two Electron Energy	4109.04804161	Eh
Potential Energy	-4116.45610671	Eh
Kinetic Energy	2054.88070060	Eh
Virial Ratio	2.00325795
Dispersion correction	-0.024940177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.89832	28.34732	2.44900
y	3.04299	-2.51357	0.52942
z	0.51357	-0.05220	0.46136
μ [Debye]			6.47573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57540611	Eh
Final Single Point Energy	-2061.60034629
CPCM Dielectric	-0.04355896	Eh
Nuclear Repulsion	3372.77053637	Eh
Dispersion correction	-0.024940177	Eh

Report data

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