fluindapyr_CONF42_water

Title:	fluindapyr_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422582
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
fluindapyr_CONF42_water
F	4.996216	2.076207	0.381138
F	-4.173214	-2.629377	1.623620
F	-3.917238	-0.894317	2.916415
O	-0.568070	-0.551825	1.112342
N	-0.376774	1.097145	-0.421750
N	-4.490036	0.429177	-0.915124
N	-4.698589	-0.424189	0.078428
C	4.153439	-0.670193	-0.497007
C	3.194038	-1.517761	-1.350220
C	1.763205	-1.112820	-0.967553
C	3.307934	0.564576	-0.268253
C	1.952475	0.307798	-0.486555
C	4.427089	-1.345041	0.851267
C	5.467142	-0.428106	-1.234054
C	0.800315	-1.312767	-2.131179
C	1.008845	1.304255	-0.249765
C	3.696212	1.819932	0.149771
C	1.437930	2.569157	0.145545
C	2.781976	2.839451	0.336702
C	-1.084759	0.185153	0.280734
C	-2.520660	0.129121	-0.022820
C	-3.519623	-0.622970	0.630029
C	-3.209422	0.789514	-1.023297
C	-3.408633	-1.519325	1.812923
C	-5.580458	0.869173	-1.760136
H	3.370684	-2.588346	-1.231009
H	3.354044	-1.279831	-2.407006
H	1.420223	-1.720015	-0.123083
H	3.502738	-1.604064	1.371079
H	4.996879	-2.265716	0.708993
H	5.006622	-0.695828	1.509994
H	5.317692	0.168563	-2.135249
H	6.210075	0.072357	-0.614084
H	5.895348	-1.384581	-1.540786
H	0.896319	-2.330406	-2.513604
H	1.028013	-0.630469	-2.952251
H	-0.245226	-1.175871	-1.861803
H	0.709328	3.351896	0.313567
H	3.109761	3.822508	0.647848
H	-0.874772	1.796256	-0.951850
H	-2.882444	1.467110	-1.796151
H	-2.390771	-1.829260	2.030675
H	-5.686920	1.949571	-1.704499
H	-5.399947	0.578168	-2.791856
H	-6.496042	0.403133	-1.412910

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	C17	1.345072
F2	C24	1.361115
F3	C24	1.366385
O4	C20	1.225429
N5	C16	1.411529
N5	C20	1.351464
N5	H40	1.008843
N6	C23	1.334735
N6	C25	1.447985
N6	N7	1.326225
N7	C22	1.316715
C8	C13	1.532366
C8	C9	1.538439
C8	C11	1.513890
C8	C14	1.525667
C9	H27	1.094993
C9	C10	1.535479
C9	H26	1.091589
C10	H28	1.095195
C10	C12	1.511733
C10	C15	1.523536
C11	C12	1.396732
C11	C17	1.378921
C12	C16	1.392635
C13	H31	1.091447
C13	H30	1.092037
C13	H29	1.091660
C14	H32	1.091101
C14	H33	1.089392
C14	H34	1.091920
C15	H37	1.088329
C15	H35	1.091355
C15	H36	1.091575
C16	C18	1.392968
C17	C19	1.382096
C18	C19	1.384218
C18	H38	1.082484
C19	H39	1.081969
C20	C21	1.468706
C21	C22	1.410596
C21	C23	1.382558
C22	C24	1.488291
C23	H41	1.078589
C24	H42	1.086056
C25	H44	1.087067
C25	H43	1.087055
C25	H45	1.084460

Solvation input


CPCM Dielectric	-0.04489109Eh
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	-1237.13746427	Eh
Nuclear Repulsion	2255.33478258	Eh
Electronic Energy	-3492.47224685	Eh
One Electron Energy	-6175.15130543	Eh
Two Electron Energy	2682.67905858	Eh
Potential Energy	-2469.29100950	Eh
Kinetic Energy	1232.15354523	Eh
Virial Ratio	2.00404488
Dispersion correction	-0.023023485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.57230	-23.08588	-0.51358
y	-2.74364	5.01388	2.27024
z	-21.22577	17.75040	-3.47536
μ [Debye]			10.63186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.13746427	Eh
Final Single Point Energy	-1237.16048775
CPCM Dielectric	-0.04489109	Eh
Nuclear Repulsion	2255.33478258	Eh
Dispersion correction	-0.023023485	Eh

Report data

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