flupoxam_CONF361_octanol

Title:	flupoxam_CONF361_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371810
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_CONF361_octanol
Cl	1.071387	-4.510353	1.500349
F	5.660664	0.511757	-1.659163
F	3.751766	0.584483	-2.707833
F	2.564590	1.820864	-0.726945
F	4.493426	2.723900	-1.003208
F	4.159796	1.396883	0.660120
O	2.638775	-1.000470	-0.657603
O	-2.493851	1.914172	-3.951760
N	-2.123067	0.085097	-0.326502
N	-2.023038	0.473271	-1.596545
N	-3.560269	1.691446	-0.529994
N	-4.073932	3.119460	-2.859665
C	-1.362610	-1.018459	0.132703
C	0.771802	-2.121141	0.269590
C	-0.004609	-1.046187	-0.141062
C	2.242702	-2.186320	-0.023355
C	-3.045498	0.834205	0.320322
C	-1.980406	-2.052510	0.815646
C	0.141835	-3.148586	0.967631
C	4.006472	-0.954738	-0.932028
C	-3.403704	0.741886	1.735841
C	-1.214112	-3.121903	1.245000
C	4.321936	0.415444	-1.493271
C	-2.904404	1.436128	-1.676730
C	-2.441217	0.563222	2.728714
C	-4.742861	0.889855	2.092275
C	3.871899	1.610496	-0.621895
C	-2.821874	0.518666	4.060602
C	-5.117387	0.839169	3.425207
C	-4.158825	0.650582	4.411422
C	-3.133294	2.176192	-2.945748
H	0.443743	-0.222007	-0.677521
H	2.804073	-2.329186	0.909835
H	2.455852	-3.057490	-0.658285
H	-3.044760	-2.042202	1.007297
H	4.614022	-1.126423	-0.035815
H	4.305264	-1.704302	-1.677369
H	-1.679665	-3.937668	1.780688
H	-1.392785	0.479584	2.472577
H	-5.491368	1.037507	1.324544
H	-2.069233	0.386586	4.826834
H	-6.160165	0.947857	3.693050
H	-4.452372	0.612169	5.452465
H	-4.565765	3.294348	-1.998294
H	-4.305176	3.683206	-3.662121

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	1.732704
F2	C23	1.352401
F3	C23	1.352342
F4	C27	1.328287
F5	C27	1.330926
F6	C27	1.331194
O7	C20	1.395706
O7	C16	1.401922
O8	C31	1.220493
N9	N10	1.331801
N9	C17	1.352931
N9	C13	1.416686
N10	C24	1.307796
N11	C24	1.345492
N11	C17	1.312589
N12	C31	1.334902
N12	H45	1.007581
N12	H44	1.007197
C13	C15	1.385598
C13	C18	1.384682
C14	C19	1.392754
C14	C15	1.388155
C14	C16	1.501203
C15	H32	1.080778
C16	H34	1.098866
C16	H33	1.098359
C17	C21	1.463054
C18	H35	1.081520
C18	C22	1.383890
C19	C22	1.384282
C20	C23	1.513906
C20	H36	1.096262
C20	H37	1.098479
C21	C25	1.394309
C21	C26	1.393658
C22	H38	1.081283
C23	C27	1.545956
C24	C31	1.486772
C25	C28	1.385933
C25	H39	1.082502
C26	C29	1.385477
C26	H40	1.082347
C28	H41	1.082139
C28	C30	1.388494
C29	H42	1.082099
C29	C30	1.388174
C30	H43	1.082320

Solvation input


CPCM Dielectric	-0.04504810Eh
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	-2061.57768187	Eh
Nuclear Repulsion	3270.44307792	Eh
Electronic Energy	-5332.02075978	Eh
One Electron Energy	-9339.27144244	Eh
Two Electron Energy	4007.25068266	Eh
Potential Energy	-4116.45580515	Eh
Kinetic Energy	2054.87812328	Eh
Virial Ratio	2.00326032
Dispersion correction	-0.022150068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.95473	37.01876	-0.93597
y	-4.15404	2.87611	-1.27793
z	15.09573	-11.73133	3.36440
μ [Debye]			9.45204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57768187	Eh
Final Single Point Energy	-2061.59983194
CPCM Dielectric	-0.0450481	Eh
Nuclear Repulsion	3270.44307792	Eh
Dispersion correction	-0.022150068	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License