flupoxam_CONF343_octanol

Title:	flupoxam_CONF343_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371817
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_CONF343_octanol
Cl	1.732788	-3.716857	-1.302604
F	3.748785	0.825807	2.010872
F	4.938959	-0.295285	0.574633
F	5.036334	3.089459	1.406925
F	6.099231	2.140229	-0.211077
F	6.412580	1.485781	1.818602
O	2.165571	0.511546	-0.119410
O	-3.439182	3.768981	-2.488169
N	-2.672541	0.150768	-0.780914
N	-2.647766	1.281714	-1.482421
N	-4.512829	1.164344	-0.258476
N	-5.328801	3.639303	-1.240740
C	-1.619665	-0.788540	-0.912962
C	0.741663	-1.246082	-0.822865
C	-0.318802	-0.358387	-0.706445
C	2.163659	-0.812642	-0.594217
C	-3.796530	0.088040	-0.031411
C	-1.900838	-2.102006	-1.244890
C	0.444914	-2.568304	-1.146727
C	3.343495	1.242143	-0.279720
C	-4.147574	-0.983573	0.901538
C	-0.853698	-3.000159	-1.356520
C	4.359026	0.909039	0.808092
C	-3.771463	1.858754	-1.141723
C	-3.198731	-1.547328	1.754168
C	-5.471803	-1.413889	0.963304
C	5.500866	1.927535	0.958621
C	-3.572713	-2.539930	2.646224
C	-5.838431	-2.410461	1.854329
C	-4.889538	-2.977656	2.694294
C	-4.159151	3.183696	-1.694902
H	-0.137988	0.674839	-0.445580
H	2.633215	-1.493200	0.124196
H	2.727821	-0.894138	-1.532589
H	-2.915757	-2.431216	-1.421714
H	3.802181	1.084218	-1.262675
H	3.069457	2.296964	-0.208701
H	-1.052648	-4.030966	-1.615445
H	-2.173011	-1.200897	1.744325
H	-6.213112	-0.974845	0.307908
H	-2.832487	-2.967348	3.310063
H	-6.866973	-2.745378	1.891119
H	-5.176959	-3.755882	3.389586
H	-5.879670	3.109336	-0.585090
H	-5.684424	4.528881	-1.553326

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	1.732654
F2	C23	1.351296
F3	C23	1.356916
F4	C27	1.329223
F5	C27	1.330967
F6	C27	1.328885
O7	C20	1.395341
O7	C16	1.406741
O8	C31	1.220732
N9	C17	1.352420
N9	N10	1.331077
N9	C13	1.417139
N10	C24	1.308337
N11	C24	1.346088
N11	C17	1.312659
N12	C31	1.334887
N12	H45	1.007733
N12	H44	1.007074
C13	C18	1.383628
C13	C15	1.385614
C14	C16	1.504069
C14	C15	1.387855
C14	C19	1.393276
C15	H32	1.080879
C16	H33	1.095335
C16	H34	1.097936
C17	C21	1.463551
C18	C22	1.384067
C18	H35	1.081530
C19	C22	1.384523
C20	C23	1.524991
C20	H36	1.096145
C20	H37	1.092148
C21	C25	1.394669
C21	C26	1.393761
C22	H38	1.081289
C23	C27	1.537463
C24	C31	1.487206
C25	H39	1.082688
C25	C28	1.385960
C26	H40	1.082517
C26	C29	1.386181
C28	C30	1.388504
C28	H41	1.082267
C29	C30	1.388398
C29	H42	1.082322
C30	H43	1.082441

Solvation input


CPCM Dielectric	-0.04351449Eh
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	-2061.57643506	Eh
Nuclear Repulsion	3184.75727645	Eh
Electronic Energy	-5246.33371152	Eh
One Electron Energy	-9167.29633741	Eh
Two Electron Energy	3920.96262589	Eh
Potential Energy	-4116.44576186	Eh
Kinetic Energy	2054.86932680	Eh
Virial Ratio	2.00326401
Dispersion correction	-0.022013342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.41179	50.03877	-1.37302
y	-9.72982	7.75420	-1.97562
z	-1.48595	2.48567	0.99972
μ [Debye]			6.62220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57643506	Eh
Final Single Point Energy	-2061.59844841
CPCM Dielectric	-0.04351449	Eh
Nuclear Repulsion	3184.75727645	Eh
Dispersion correction	-0.022013342	Eh

Report data

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