flupoxam_CONF290_octanol

Title:	flupoxam_CONF290_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371827
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_CONF290_octanol
Cl	1.483649	-3.772419	1.061568
F	4.997440	-0.812229	0.510133
F	5.596995	0.298431	-1.271684
F	3.516129	2.089781	-0.745764
F	5.084954	1.931269	0.723780
F	3.162140	1.060226	1.116952
O	2.403349	-1.035237	-0.548553
O	-7.128641	-0.689692	-0.233335
N	-3.080458	-0.209638	-0.042747
N	-4.329381	-0.669612	-0.035859
N	-4.302603	1.503134	-0.554380
N	-7.067878	1.502456	-0.808472
C	-1.994389	-1.082795	0.202856
C	0.209190	-1.867289	-0.382010
C	-0.885947	-1.051051	-0.627700
C	1.418579	-1.759251	-1.259342
C	-3.069256	1.110539	-0.343791
C	-2.048405	-1.958840	1.274694
C	0.147607	-2.733679	0.706885
C	3.523581	-0.757872	-1.333788
C	-1.883386	1.967378	-0.401527
C	-0.972680	-2.794422	1.520439
C	4.541071	-0.021923	-0.487037
C	-5.030845	0.389175	-0.349279
C	-1.747420	2.856824	-1.464706
C	-0.910391	1.927725	0.596037
C	4.060755	1.288501	0.167727
C	-0.635870	3.681484	-1.541857
C	0.194009	2.760331	0.517280
C	0.338396	3.631301	-0.554638
C	-6.513265	0.340664	-0.455008
H	-0.861208	-0.387924	-1.482978
H	1.795344	-2.748394	-1.544952
H	1.150329	-1.236929	-2.184960
H	-2.915753	-1.990937	1.920198
H	4.008017	-1.671465	-1.706429
H	3.271840	-0.146152	-2.209249
H	-1.006641	-3.480406	2.355699
H	-2.504878	2.894213	-2.237155
H	-1.016572	1.261779	1.442807
H	-0.530677	4.362516	-2.376207
H	0.938428	2.735372	1.301145
H	1.205160	4.276425	-0.616072
H	-6.508074	2.323004	-0.973907
H	-8.067938	1.578487	-0.906208

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	1.729101
F2	C23	1.351741
F3	C23	1.353984
F4	C27	1.331590
F5	C27	1.330913
F6	C27	1.326894
O7	C16	1.413927
O7	C20	1.395867
O8	C31	1.220434
N9	N10	1.330952
N9	C13	1.415016
N9	C17	1.354112
N10	C24	1.308172
N11	C24	1.346591
N11	C17	1.311344
N12	H44	1.007000
N12	H45	1.007697
N12	C31	1.335025
C13	C18	1.385355
C13	C15	1.385451
C14	C16	1.498000
C14	C19	1.392881
C14	C15	1.387780
C15	H32	1.082520
C16	H34	1.096151
C16	H33	1.096325
C17	C21	1.464170
C18	H35	1.081665
C18	C22	1.384114
C19	C22	1.385858
C20	C23	1.514561
C20	H37	1.097272
C20	H36	1.099178
C21	C26	1.394068
C21	C25	1.392821
C22	H38	1.081382
C23	C27	1.541632
C24	C31	1.486977
C25	C28	1.386203
C25	H39	1.082505
C26	H40	1.082487
C26	C29	1.385328
C28	H41	1.082132
C28	C30	1.387917
C29	H42	1.081308
C29	C30	1.388684
C30	H43	1.082238

Solvation input


CPCM Dielectric	-0.04597813Eh
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	-2061.57658526	Eh
Nuclear Repulsion	3342.74919546	Eh
Electronic Energy	-5404.32578072	Eh
One Electron Energy	-9483.12220115	Eh
Two Electron Energy	4078.79642043	Eh
Potential Energy	-4116.46675047	Eh
Kinetic Energy	2054.89016520	Eh
Virial Ratio	2.00325391
Dispersion correction	-0.024151310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.11978	34.50548	1.38570
y	7.57113	-6.06232	1.50881
z	-9.64035	8.02553	-1.61482
μ [Debye]			6.63030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57658526	Eh
Final Single Point Energy	-2061.60073657
CPCM Dielectric	-0.04597813	Eh
Nuclear Repulsion	3342.74919546	Eh
Dispersion correction	-0.024151310	Eh

Report data

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