flupoxam_CONF107_octanol

Title:	flupoxam_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371902
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_CONF107_octanol
Cl	1.318083	-4.751734	-0.329503
F	2.467138	-0.196481	-0.448793
F	1.785710	1.353040	0.924461
F	3.728148	2.144554	-0.790371
F	5.057140	0.614278	-0.061944
F	4.377724	2.178982	1.260182
O	1.901847	-1.143734	2.150478
O	-6.458135	-0.251647	0.885903
N	-2.509732	-0.284776	-0.131779
N	-3.754048	-0.584084	0.238660
N	-3.547179	1.614330	-0.083847
N	-6.220949	1.984420	0.594124
C	-1.548423	-1.325971	-0.209357
C	0.496964	-2.332111	0.564127
C	-0.422589	-1.290084	0.597103
C	1.707349	-2.358280	1.463580
C	-2.390203	1.046633	-0.337935
C	-1.793226	-2.390427	-1.060506
C	0.227979	-3.403987	-0.283207
C	3.053288	-0.415192	1.835866
C	-1.209461	1.766164	-0.814251
C	-0.894866	-3.440674	-1.093724
C	2.810990	0.513334	0.654573
C	-4.341709	0.584333	0.257292
C	-0.358208	1.238414	-1.783737
C	-0.994711	3.061276	-0.342532
C	4.017468	1.381759	0.258290
C	0.689864	2.001534	-2.274462
C	0.057001	3.816376	-0.833353
C	0.898149	3.290746	-1.804610
C	-5.778802	0.724860	0.611473
H	-0.274624	-0.456209	1.269425
H	1.566673	-3.144635	2.213212
H	2.596602	-2.636373	0.889414
H	-2.674201	-2.406839	-1.687943
H	3.309458	0.185857	2.710961
H	3.906764	-1.067223	1.624075
H	-1.071181	-4.283440	-1.747892
H	-0.522438	0.246488	-2.184247
H	-1.654133	3.477740	0.407767
H	1.337262	1.589800	-3.037377
H	0.216116	4.819611	-0.459958
H	1.710761	3.887649	-2.197628
H	-5.615723	2.750680	0.347135
H	-7.184422	2.187082	0.808618

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	1.734039
F2	C23	1.356277
F3	C23	1.352459
F4	C27	1.328628
F5	C27	1.331351
F6	C27	1.330089
O7	C16	1.408822
O7	C20	1.398417
O8	C31	1.220808
N9	C13	1.419232
N9	N10	1.332341
N9	C17	1.352567
N10	C24	1.308010
N11	C24	1.344823
N11	C17	1.313558
N12	H44	1.007202
N12	C31	1.335023
N12	H45	1.007651
C13	C15	1.385340
C13	C18	1.384720
C14	C16	1.508222
C14	C19	1.392568
C14	C15	1.390139
C15	H32	1.081322
C16	H33	1.095487
C16	H34	1.094428
C17	C21	1.462448
C18	H35	1.081695
C18	C22	1.382452
C19	C22	1.385303
C20	C23	1.521947
C20	H36	1.092096
C20	H37	1.094724
C21	C26	1.394974
C21	C25	1.393935
C22	H38	1.081331
C23	C27	1.538438
C24	C31	1.486751
C25	H39	1.082265
C25	C28	1.386224
C26	C29	1.384622
C26	H40	1.082233
C28	H41	1.081984
C28	C30	1.387880
C29	H42	1.082230
C29	C30	1.388221
C30	H43	1.082171

Solvation input


CPCM Dielectric	-0.04402408Eh
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	-2061.57414193	Eh
Nuclear Repulsion	3444.44980485	Eh
Electronic Energy	-5506.02394678	Eh
One Electron Energy	-9686.90173406	Eh
Two Electron Energy	4180.87778728	Eh
Potential Energy	-4116.43796371	Eh
Kinetic Energy	2054.86382178	Eh
Virial Ratio	2.00326558
Dispersion correction	-0.026736239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.24550	25.26669	3.02119
y	5.58750	-4.45507	1.13242
z	-1.40307	0.99334	-0.40973
μ [Debye]			8.26684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57414193	Eh
Final Single Point Energy	-2061.60087817
CPCM Dielectric	-0.04402408	Eh
Nuclear Repulsion	3444.44980485	Eh
Dispersion correction	-0.026736239	Eh

Report data

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