flupoxam_CONF498_water

Title:	flupoxam_CONF498_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371658
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_CONF498_water
Cl	1.792016	-3.892848	0.642492
F	3.132174	-0.980925	1.496163
F	4.929215	-0.620788	0.325736
F	4.299999	2.103855	0.342348
F	4.628743	1.168386	2.254891
F	2.628406	1.660187	1.633270
O	2.837282	-1.516387	-1.175039
O	-6.749464	1.561318	-0.111899
N	-2.667446	-0.102382	-0.089059
N	-3.878549	-0.470502	0.319329
N	-3.971708	1.551609	-0.622640
N	-6.589432	-0.469156	0.874430
C	-1.573688	-0.985963	0.081485
C	0.494230	-1.940074	-0.716283
C	-0.583166	-1.080257	-0.884380
C	1.606641	-1.945448	-1.728513
C	-2.730827	1.128846	-0.652541
C	-1.517375	-1.772337	1.221753
C	0.521657	-2.743150	0.421443
C	2.854041	-0.189776	-0.714877
C	-1.606719	1.886346	-1.207006
C	-0.473508	-2.666622	1.381268
C	3.673992	-0.168493	0.560276
C	-4.628233	0.545782	-0.019159
C	-0.439418	2.104148	-0.478070
C	-1.734853	2.419551	-2.487653
C	3.811138	1.219358	1.208914
C	0.591781	2.844638	-1.036234
C	-0.697940	3.153494	-3.041877
C	0.466244	3.366283	-2.317141
C	-6.089225	0.592558	0.242476
H	-0.633903	-0.489602	-1.789488
H	1.786654	-2.952242	-2.107297
H	1.322070	-1.321479	-2.581998
H	-2.280910	-1.701897	1.983528
H	3.304343	0.477050	-1.457373
H	1.854524	0.197068	-0.494759
H	-0.436652	-3.295151	2.260128
H	-0.337424	1.706229	0.523827
H	-2.639814	2.247737	-3.055514
H	1.496539	3.018689	-0.470537
H	-0.800618	3.557516	-4.040116
H	1.275717	3.940130	-2.748511
H	-6.011102	-1.246288	1.148784
H	-7.574976	-0.512270	1.081515

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	1.727565
F2	C23	1.352589
F3	C23	1.354682
F4	C27	1.331261
F5	C27	1.328587
F6	C27	1.331639
O7	C20	1.404253
O7	C16	1.415946
O8	C31	1.224742
N9	C13	1.416371
N9	N10	1.330061
N9	C17	1.355526
N10	C24	1.307453
N11	C24	1.344211
N11	C17	1.311262
N12	H45	1.007988
N12	H44	1.006812
N12	C31	1.332970
C13	C15	1.386694
C13	C18	1.386278
C14	C16	1.504027
C14	C19	1.392876
C14	C15	1.388641
C15	H32	1.081974
C16	H33	1.090649
C16	H34	1.094877
C17	C21	1.464533
C18	H35	1.080856
C18	C22	1.383781
C19	C22	1.384729
C20	H37	1.094136
C20	C23	1.516175
C20	H36	1.094865
C21	C26	1.393120
C21	C25	1.393333
C22	H38	1.081111
C23	C27	1.538074
C24	C31	1.484971
C25	C28	1.386811
C25	H39	1.082839
C26	H40	1.082100
C26	C29	1.386011
C28	C30	1.388739
C28	H41	1.081154
C29	H42	1.081784
C29	C30	1.387748
C30	H43	1.081955

Solvation input


CPCM Dielectric	-0.05966269Eh
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	-2061.56666194	Eh
Nuclear Repulsion	3408.07236499	Eh
Electronic Energy	-5469.63902693	Eh
One Electron Energy	-9612.34450823	Eh
Two Electron Energy	4142.70548129	Eh
Potential Energy	-4116.45090957	Eh
Kinetic Energy	2054.88424763	Eh
Virial Ratio	2.00325197
Dispersion correction	-0.026496810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.24277	31.24321	1.00044
y	5.44890	-6.81683	-1.36793
z	-17.35117	16.82912	-0.52205
μ [Debye]			4.50742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56666194	Eh
Final Single Point Energy	-2061.59315875
CPCM Dielectric	-0.05966269	Eh
Nuclear Repulsion	3408.07236499	Eh
Dispersion correction	-0.026496810	Eh

Report data

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