flupoxam_CONF45_octanol

Title:	flupoxam_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371786
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_CONF45_octanol
Cl	1.102928	-4.983259	-0.467431
F	4.840334	0.342969	0.806638
F	3.961058	1.527229	-0.799242
F	1.789637	2.014494	1.058445
F	3.726916	2.892931	1.382252
F	3.101769	1.208861	2.564633
O	2.381259	-1.038883	1.041549
O	-6.017450	2.113430	0.951756
N	-2.503391	-0.343728	-0.087881
N	-3.702927	-0.523936	0.459305
N	-3.428336	1.618920	-0.097251
N	-6.254413	-0.090727	1.414371
C	-1.614087	-1.442266	-0.189647
C	0.542080	-2.426060	0.237943
C	-0.334658	-1.351267	0.333472
C	1.930412	-2.349871	0.826709
C	-2.346261	0.956084	-0.434231
C	-2.062012	-2.605030	-0.794540
C	0.074203	-3.592031	-0.362950
C	2.787444	-0.368697	-0.120049
C	-1.181661	1.542549	-1.098187
C	-1.210329	-3.690805	-0.873248
C	3.668743	0.789720	0.296825
C	-4.223035	0.677081	0.438375
C	-0.812527	2.843293	-0.758708
C	-0.470036	0.863021	-2.086553
C	3.059390	1.742402	1.349736
C	0.268068	3.446788	-1.380859
C	0.609584	1.473256	-2.706373
C	0.986956	2.760785	-2.349824
C	-5.584949	0.973044	0.960601
H	-0.019790	-0.441392	0.828497
H	1.934459	-2.840911	1.803224
H	2.639024	-2.895521	0.193668
H	-3.062177	-2.668098	-1.201604
H	3.379548	-1.015929	-0.780887
H	1.944987	0.011507	-0.707752
H	-1.546945	-4.607999	-1.336743
H	-1.367652	3.379761	-0.000258
H	-0.763394	-0.131485	-2.395969
H	0.552347	4.453127	-1.102677
H	1.154970	0.940043	-3.473936
H	1.833487	3.231149	-2.832862
H	-5.853302	-1.014222	1.409059
H	-7.180794	0.021698	1.794708

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	1.733409
F2	C23	1.353559
F3	C23	1.353045
F4	C27	1.330848
F5	C27	1.330551
F6	C27	1.327568
O7	C16	1.402893
O7	C20	1.401230
O8	C31	1.219678
N9	C13	1.417040
N9	N10	1.330704
N9	C17	1.354311
N10	C24	1.308966
N11	C17	1.312933
N11	C24	1.343690
N12	C31	1.336300
N12	H45	1.007709
N12	H44	1.006857
C13	C15	1.385234
C13	C18	1.385118
C14	C19	1.392648
C14	C16	1.509939
C14	C15	1.390315
C15	H32	1.082619
C16	H33	1.093032
C16	H34	1.095722
C17	C21	1.463240
C18	H35	1.081669
C18	C22	1.382196
C19	C22	1.385707
C20	H36	1.098273
C20	H37	1.095301
C20	C23	1.514068
C21	C25	1.394073
C21	C26	1.394645
C22	H38	1.081380
C23	C27	1.545165
C24	C31	1.488329
C25	H39	1.082224
C25	C28	1.385267
C26	H40	1.082053
C26	C29	1.386414
C28	H41	1.082090
C28	C30	1.387910
C29	H42	1.082088
C29	C30	1.388261
C30	H43	1.082212

Solvation input


CPCM Dielectric	-0.04570017Eh
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	-2061.57529726	Eh
Nuclear Repulsion	3417.75410936	Eh
Electronic Energy	-5479.32940663	Eh
One Electron Energy	-9632.27830009	Eh
Two Electron Energy	4152.94889347	Eh
Potential Energy	-4116.44564614	Eh
Kinetic Energy	2054.87034888	Eh
Virial Ratio	2.00326295
Dispersion correction	-0.026601090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.90991	25.07480	1.16490
y	-4.06121	0.78178	-3.27943
z	-11.63902	10.46432	-1.17469
μ [Debye]			9.33623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57529726	Eh
Final Single Point Energy	-2061.60189835
CPCM Dielectric	-0.04570017	Eh
Nuclear Repulsion	3417.75410936	Eh
Dispersion correction	-0.026601090	Eh

Report data

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