flupoxam_CONF21_octanol

Title:	flupoxam_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371857
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_CONF21_octanol
Cl	1.069542	-4.857782	1.466092
F	4.756237	0.322479	-1.084954
F	3.661720	0.315066	-2.974165
F	2.856696	1.859694	0.057684
F	1.617575	1.730902	-1.703346
F	3.546549	2.678350	-1.807497
O	2.630514	-0.925733	0.171447
O	-5.813216	0.020141	-2.027935
N	-2.370886	-0.263538	0.138138
N	-3.463125	-0.481226	-0.592099
N	-3.267922	1.691339	-0.123193
N	-5.620567	2.219633	-1.511567
C	-1.527400	-1.354751	0.459423
C	0.679559	-2.287526	0.709120
C	-0.149006	-1.217713	0.397777
C	2.182118	-2.140856	0.712045
C	-2.261873	1.055821	0.429286
C	-2.109513	-2.561939	0.812316
C	0.080148	-3.493851	1.061125
C	2.756276	-0.923646	-1.223152
C	-1.213239	1.695799	1.226149
C	-1.295979	-3.640062	1.107784
C	3.517658	0.322778	-1.628339
C	-3.970443	0.715422	-0.727762
C	-0.775200	1.160798	2.436335
C	-0.672621	2.894744	0.764902
C	2.871048	1.672905	-1.256624
C	0.204807	1.814542	3.166215
C	0.307545	3.543258	1.499181
C	0.750226	3.002948	2.698508
C	-5.226516	0.944561	-1.488462
H	0.288031	-0.274012	0.102784
H	2.537225	-2.169114	1.745879
H	2.646742	-2.988610	0.194962
H	-3.184529	-2.667790	0.858237
H	3.335292	-1.787285	-1.577444
H	1.790793	-0.946872	-1.741136
H	-1.737771	-4.587941	1.383186
H	-1.204982	0.245025	2.821278
H	-1.014229	3.315466	-0.171935
H	0.538481	1.396782	4.106935
H	0.727373	4.470482	1.131841
H	1.516633	3.509136	3.271001
H	-5.094871	2.940990	-1.044939
H	-6.461675	2.481860	-2.000557

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	1.732976
F2	C23	1.352533
F3	C23	1.353536
F4	C27	1.327592
F5	C27	1.331960
F6	C27	1.330670
O7	C16	1.403506
O7	C20	1.400260
O8	C31	1.220574
N9	C13	1.416135
N9	N10	1.331773
N9	C17	1.355492
N10	C24	1.306806
N11	C24	1.345902
N11	C17	1.311964
N12	C31	1.334773
N12	H45	1.007639
N12	H44	1.007201
C13	C18	1.385890
C13	C15	1.386560
C14	C16	1.509703
C14	C15	1.388508
C14	C19	1.392272
C15	H32	1.081015
C16	H33	1.093486
C16	H34	1.096329
C17	C21	1.464307
C18	C22	1.382566
C18	H35	1.081190
C19	C22	1.384659
C20	H36	1.098478
C20	H37	1.095903
C20	C23	1.515735
C21	C25	1.393791
C21	C26	1.393731
C22	H38	1.081435
C23	C27	1.542439
C24	C31	1.486233
C25	C28	1.385828
C25	H39	1.082374
C26	H40	1.082297
C26	C29	1.385807
C28	C30	1.388719
C28	H41	1.082042
C29	H42	1.082099
C29	C30	1.387907
C30	H43	1.082291

Solvation input


CPCM Dielectric	-0.04373168Eh
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	-2061.57648729	Eh
Nuclear Repulsion	3403.03797173	Eh
Electronic Energy	-5464.61445903	Eh
One Electron Energy	-9603.33228587	Eh
Two Electron Energy	4138.71782685	Eh
Potential Energy	-4116.43874755	Eh
Kinetic Energy	2054.86226025	Eh
Virial Ratio	2.00326748
Dispersion correction	-0.025088399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.05630	23.44852	1.39222
y	2.78359	-2.30196	0.48163
z	13.57492	-12.03270	1.54222
μ [Debye]			5.42106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57648729	Eh
Final Single Point Energy	-2061.60157569
CPCM Dielectric	-0.04373168	Eh
Nuclear Repulsion	3403.03797173	Eh
Dispersion correction	-0.025088399	Eh

Report data

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