flupoxam_CONF4_water

Title:	flupoxam_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371674
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_CONF4_water
Cl	1.402312	-4.273871	0.029647
F	3.912840	-0.401307	-0.833287
F	3.830794	1.772427	-0.839288
F	4.349371	1.670251	1.940543
F	5.856599	0.916310	0.598053
F	4.649392	-0.456647	1.725624
O	1.854288	-0.117600	1.459370
O	-6.899199	-0.480333	0.696234
N	-2.928228	-0.287194	-0.126364
N	-4.165165	-0.643722	0.207992
N	-4.093567	1.530274	-0.309543
N	-6.839839	1.728534	0.197170
C	-1.878877	-1.237914	-0.086186
C	0.366122	-1.826468	0.556547
C	-0.682043	-0.915098	0.533362
C	1.683151	-1.495267	1.212859
C	-2.889823	1.025241	-0.449192
C	-2.078980	-2.484127	-0.655828
C	0.147289	-3.078434	-0.012230
C	2.137008	0.687049	0.344766
C	-1.710580	1.758548	-0.914359
C	-1.058328	-3.415583	-0.604103
C	3.604879	0.679265	-0.071954
C	-4.830349	0.475862	0.086270
C	-0.906793	1.260999	-1.938687
C	-1.416517	2.994638	-0.343701
C	4.632120	0.702237	1.074554
C	0.182784	1.995531	-2.381459
C	-0.321771	3.721139	-0.786225
C	0.480133	3.223141	-1.804334
C	-6.288462	0.527004	0.357794
H	-0.567420	0.050817	1.007551
H	1.734365	-1.983302	2.188844
H	2.501408	-1.908276	0.618179
H	-3.013302	-2.735920	-1.137593
H	1.545936	0.419132	-0.538711
H	1.869802	1.709482	0.616067
H	-1.201328	-4.396489	-1.035435
H	-1.136835	0.310589	-2.403276
H	-2.036725	3.384749	0.452498
H	0.799052	1.607289	-3.181286
H	-0.096912	4.677775	-0.333904
H	1.331440	3.793468	-2.151653
H	-6.294478	2.524175	-0.091632
H	-7.827744	1.859033	0.348995

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	1.733755
F2	C23	1.357241
F3	C23	1.354563
F4	C27	1.329261
F5	C27	1.331251
F6	C27	1.329362
O7	C20	1.403472
O7	C16	1.409972
O8	C31	1.225671
N9	C13	1.416552
N9	N10	1.330007
N9	C17	1.352102
N10	C24	1.307958
N11	C24	1.345846
N11	C17	1.312844
N12	H44	1.006911
N12	C31	1.331725
N12	H45	1.007987
C13	C15	1.385807
C13	C18	1.384767
C14	C16	1.508312
C14	C19	1.392413
C14	C15	1.389166
C15	H32	1.082121
C16	H33	1.092405
C16	H34	1.092596
C17	C21	1.464491
C18	H35	1.080951
C18	C22	1.382757
C19	C22	1.384737
C20	H37	1.091042
C20	H36	1.096210
C20	C23	1.525897
C21	C26	1.392854
C21	C25	1.393871
C22	H38	1.081052
C23	C27	1.539556
C24	C31	1.484060
C25	H39	1.082609
C25	C28	1.386637
C26	C29	1.386398
C26	H40	1.082025
C28	H41	1.081777
C28	C30	1.388710
C29	H42	1.081808
C29	C30	1.388380
C30	H43	1.081955

Solvation input


CPCM Dielectric	-0.05128077Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.56840940	Eh
Nuclear Repulsion	3367.47849378	Eh
Electronic Energy	-5429.04690318	Eh
One Electron Energy	-9531.29006576	Eh
Two Electron Energy	4102.24316258	Eh
Potential Energy	-4116.43433365	Eh
Kinetic Energy	2054.86592425	Eh
Virial Ratio	2.00326176
Dispersion correction	-0.026426866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.67268	35.87682	1.20414
y	11.19201	-9.24574	1.94627
z	-7.82723	6.55815	-1.26909
μ [Debye]			6.65179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.5684094	Eh
Final Single Point Energy	-2061.59483626
CPCM Dielectric	-0.05128077	Eh
Nuclear Repulsion	3367.47849378	Eh
Dispersion correction	-0.026426866	Eh

Report data

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