flupoxam_CONF163_octanol

Title:	flupoxam_CONF163_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371884
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_CONF163_octanol
Cl	1.223156	-4.622307	-0.252264
F	2.261846	1.883471	1.696835
F	4.405058	1.680911	2.076426
F	3.781882	2.331671	-0.472259
F	2.592207	0.548474	-0.693380
F	4.706164	0.392188	-0.307837
O	1.843137	-0.737243	1.744945
O	-6.586110	-0.096861	1.193486
N	-2.695824	-0.232749	-0.023794
N	-3.926297	-0.499796	0.410751
N	-3.689211	1.690394	0.043960
N	-6.322040	2.125062	0.828392
C	-1.739379	-1.275144	-0.101811
C	0.443329	-2.129150	0.448558
C	-0.495818	-1.106352	0.486493
C	1.798713	-1.972715	1.079869
C	-2.559590	1.093469	-0.254902
C	-2.081981	-2.459998	-0.731039
C	0.085648	-3.316022	-0.185857
C	3.105825	-0.272675	2.124148
C	-1.378200	1.762562	-0.802313
C	-1.157749	-3.489264	-0.769545
C	3.337601	1.089698	1.488368
C	-4.488056	0.681063	0.437789
C	-0.963636	2.968137	-0.240426
C	-0.709242	1.251601	-1.913530
C	3.607325	1.089882	-0.026303
C	0.116540	3.650009	-0.779093
C	0.361766	1.944585	-2.454667
C	0.777830	3.142299	-1.888751
C	-5.903125	0.858139	0.859298
H	-0.262665	-0.180556	0.993320
H	1.981773	-2.796338	1.782372
H	2.572622	-2.042517	0.303675
H	-3.054482	-2.587765	-1.186775
H	3.143277	-0.136597	3.210237
H	3.918367	-0.955726	1.858768
H	-1.409012	-4.421885	-1.255959
H	-1.481807	3.369079	0.621253
H	-1.037363	0.328859	-2.375022
H	0.438309	4.581832	-0.332519
H	0.868762	1.550364	-3.325498
H	1.612750	3.682532	-2.315780
H	-5.714744	2.873945	0.537132
H	-7.267693	2.354292	1.090653

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	1.733411
F2	C23	1.353064
F3	C23	1.354551
F4	C27	1.330935
F5	C27	1.329879
F6	C27	1.331723
O7	C16	1.403813
O7	C20	1.397855
O8	C31	1.220727
N9	C13	1.416849
N9	N10	1.331994
N9	C17	1.353080
N10	C24	1.307950
N11	C24	1.346107
N11	C17	1.312129
N12	H44	1.007207
N12	C31	1.334743
N12	H45	1.007763
C13	C15	1.386015
C13	C18	1.384624
C14	C19	1.392510
C14	C16	1.503360
C14	C15	1.389083
C15	H32	1.080894
C16	H33	1.097896
C16	H34	1.098310
C17	C21	1.463908
C18	H35	1.081563
C18	C22	1.383863
C19	C22	1.384464
C20	C23	1.521183
C20	H36	1.095221
C20	H37	1.094171
C21	C25	1.393195
C21	C26	1.394055
C22	H38	1.081441
C23	C27	1.538499
C24	C31	1.487093
C25	H39	1.082472
C25	C28	1.386323
C26	H40	1.082632
C26	C29	1.385682
C28	C30	1.387953
C28	H41	1.082247
C29	C30	1.388484
C29	H42	1.082036
C30	H43	1.082265

Solvation input


CPCM Dielectric	-0.04402589Eh
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	-2061.57512442	Eh
Nuclear Repulsion	3417.96586711	Eh
Electronic Energy	-5479.54099153	Eh
One Electron Energy	-9633.82654514	Eh
Two Electron Energy	4154.28555361	Eh
Potential Energy	-4116.43421684	Eh
Kinetic Energy	2054.85909242	Eh
Virial Ratio	2.00326837
Dispersion correction	-0.025753638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.14438	25.89495	2.75057
y	4.46295	-3.79369	0.66925
z	-3.05501	2.41539	-0.63962
μ [Debye]			7.37676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57512442	Eh
Final Single Point Energy	-2061.60087806
CPCM Dielectric	-0.04402589	Eh
Nuclear Repulsion	3417.96586711	Eh
Dispersion correction	-0.025753638	Eh

Report data

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