fluxapyroxad_CONF23_water

Title:	fluxapyroxad_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422390
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12F5N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fluxapyroxad_CONF23_water
F	2.772102	2.430826	-2.917196
F	2.532071	0.289276	-3.266521
F	-3.984714	1.633286	-1.097160
F	-1.305098	2.084481	2.693116
F	-2.976099	3.164917	0.878583
O	0.255060	-0.699311	-1.344285
N	0.804799	-1.782756	0.564765
N	3.814175	1.175545	0.676533
N	3.644474	1.686472	-0.538884
C	-1.598030	-2.243019	0.533690
C	-0.271784	-2.690492	0.539492
C	2.127805	0.071244	-0.156642
C	-1.945081	-0.809505	0.621307
C	2.628765	1.032647	-1.057790
C	0.990279	-0.823634	-0.376270
C	2.933089	0.211904	0.956800
C	-2.618042	-3.190548	0.470747
C	0.004972	-4.052693	0.532634
C	-1.431421	-0.019012	1.646726
C	-2.815714	-0.251533	-0.310024
C	-2.340489	-4.548335	0.457140
C	2.163030	1.314622	-2.443586
C	-1.023372	-4.980771	0.504089
C	4.840033	1.689174	1.559096
C	-3.154889	1.080242	-0.210532
C	-1.783456	1.310937	1.716613
C	-2.643623	1.877935	0.794971
H	1.553493	-1.984114	1.209928
H	2.932585	-0.286022	1.913373
H	-3.647688	-2.855977	0.463335
H	1.035749	-4.383459	0.537975
H	-0.774670	-0.430196	2.401028
H	-3.218905	-0.841776	-1.122282
H	1.086818	1.446672	-2.523447
H	-3.151227	-5.263257	0.421850
H	-0.792737	-6.037474	0.502438
H	4.394340	2.228049	2.392011
H	5.445587	0.872157	1.942210
H	5.473678	2.365050	0.995150

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C22	1.356903
F2	C22	1.365558
F3	C25	1.334382
F4	C26	1.334449
F5	C27	1.331861
O6	C15	1.221907
N7	H28	1.008624
N7	C15	1.356416
N7	C11	1.408423
N8	N9	1.329317
N8	C24	1.447452
N8	C16	1.335465
N9	C14	1.314692
C10	C13	1.477526
C10	C17	1.393627
C10	C11	1.399712
C11	C18	1.390048
C12	C15	1.463902
C12	C16	1.381311
C12	C14	1.409725
C13	C20	1.391658
C13	C19	1.392914
C14	C22	1.488909
C16	H29	1.078407
C17	C21	1.385932
C17	H30	1.082665
C18	H31	1.082560
C18	C23	1.385509
C19	C26	1.377526
C19	H32	1.081372
C20	C25	1.377884
C20	H33	1.081995
C21	H35	1.081506
C21	C23	1.387084
C22	H34	1.087220
C23	H36	1.081581
C24	H38	1.086733
C24	H39	1.084596
C24	H37	1.087555
C25	C27	1.381573
C26	C27	1.382316

Solvation input


CPCM Dielectric	-0.04943707Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1431.99997937	Eh
Nuclear Repulsion	2502.40143381	Eh
Electronic Energy	-3934.40141318	Eh
One Electron Energy	-6941.33049135	Eh
Two Electron Energy	3006.92907817	Eh
Potential Energy	-2858.69773666	Eh
Kinetic Energy	1426.69775729	Eh
Virial Ratio	2.00371643
Dispersion correction	-0.019382942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.44496	-11.00577	1.43919
y	-22.97103	20.44827	-2.52277
z	12.05108	-8.20238	3.84870
μ [Debye]			12.25561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1431.99997937	Eh
Final Single Point Energy	-1432.01936231
CPCM Dielectric	-0.04943707	Eh
Nuclear Repulsion	2502.40143381	Eh
Dispersion correction	-0.019382942	Eh

Report data

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