flupoxam_CONF89_octanol

Title:	flupoxam_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371746
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_CONF89_octanol
Cl	1.421537	-4.258245	1.461526
F	4.800886	-0.553644	-0.449940
F	4.998110	0.618324	-2.271059
F	2.906570	1.079254	0.494706
F	2.762928	2.128827	-1.387905
F	4.575982	2.218234	-0.231919
O	1.889587	-0.834427	-1.291666
O	-6.389157	1.685243	-1.282629
N	-2.737131	-0.292252	0.188320
N	-3.936630	-0.661916	-0.253834
N	-3.779010	1.565193	-0.225918
N	-6.544136	-0.572370	-1.205943
C	-1.746564	-1.262068	0.479044
C	0.510108	-2.052059	0.191252
C	-0.492406	-1.136251	-0.097268
C	1.886240	-1.923026	-0.400388
C	-2.651831	1.058592	0.213150
C	-2.046682	-2.314467	1.326332
C	0.200466	-3.097894	1.057764
C	3.041082	-0.647022	-2.056444
C	-1.498226	1.837062	0.666212
C	-1.061046	-3.243644	1.611046
C	4.105497	0.184086	-1.349526
C	-4.528165	0.481996	-0.493464
C	-1.132910	2.968082	-0.060875
C	-0.787149	1.495816	1.816172
C	3.574228	1.424646	-0.601230
C	-0.055708	3.738937	0.347074
C	0.284142	2.275131	2.223049
C	0.654956	3.393692	1.488300
C	-5.911765	0.591081	-1.030580
H	-0.298066	-0.320446	-0.778350
H	2.612753	-1.795245	0.410447
H	2.155783	-2.847580	-0.926801
H	-3.029220	-2.411039	1.768393
H	3.502090	-1.593414	-2.367376
H	2.743384	-0.116763	-2.963081
H	-1.275184	-4.071256	2.273320
H	-1.684671	3.237442	-0.952151
H	-1.076109	0.636400	2.407898
H	0.227882	4.610609	-0.227956
H	0.828042	2.009626	3.120078
H	1.494881	3.996996	1.807668
H	-6.105497	-1.454222	-0.997485
H	-7.476478	-0.585538	-1.588423

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	1.732181
F2	C23	1.355384
F3	C23	1.354453
F4	C27	1.328961
F5	C27	1.331516
F6	C27	1.330295
O7	C20	1.394972
O7	C16	1.406924
O8	C31	1.220091
N9	C17	1.353762
N9	C13	1.416434
N9	N10	1.330770
N10	C24	1.309913
N11	C24	1.343923
N11	C17	1.311472
N12	H44	1.006738
N12	H45	1.007832
N12	C31	1.335763
C13	C15	1.385957
C13	C18	1.384020
C14	C19	1.393015
C14	C16	1.503472
C14	C15	1.388158
C15	H32	1.080360
C16	H33	1.096176
C16	H34	1.097526
C17	C21	1.463586
C18	H35	1.081723
C18	C22	1.384164
C19	C22	1.385199
C20	C23	1.524288
C20	H37	1.091691
C20	H36	1.097663
C21	C25	1.393312
C21	C26	1.394449
C22	H38	1.081390
C23	C27	1.543108
C24	C31	1.488201
C25	C28	1.386003
C25	H39	1.082298
C26	H40	1.082697
C26	C29	1.385837
C28	H41	1.082079
C28	C30	1.388032
C29	H42	1.082119
C29	C30	1.388718
C30	H43	1.082333

Solvation input


CPCM Dielectric	-0.04508806Eh
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	-2061.57557359	Eh
Nuclear Repulsion	3382.65018730	Eh
Electronic Energy	-5444.22576090	Eh
One Electron Energy	-9562.92789634	Eh
Two Electron Energy	4118.70213544	Eh
Potential Energy	-4116.43343328	Eh
Kinetic Energy	2054.85785969	Eh
Virial Ratio	2.00326919
Dispersion correction	-0.025004736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.90447	29.63357	1.72911
y	-0.20971	-2.74801	-2.95772
z	2.76881	-2.48750	0.28131
μ [Debye]			8.73767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57557359	Eh
Final Single Point Energy	-2061.60057833
CPCM Dielectric	-0.04508806	Eh
Nuclear Repulsion	3382.6501873	Eh
Dispersion correction	-0.025004736	Eh

Report data

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