flupoxam_CONF131_octanol

Title:	flupoxam_CONF131_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371895
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_CONF131_octanol
Cl	1.837812	-3.362313	1.362039
F	3.465837	1.776895	-0.230439
F	2.348552	0.328373	0.965071
F	4.988588	0.709325	1.611273
F	5.574691	-0.025782	-0.326688
F	4.500785	-1.305526	1.037147
O	2.711367	-1.581445	-1.134895
O	-6.909394	1.342227	-0.804473
N	-2.774020	0.029405	-0.030147
N	-4.003438	-0.438291	0.171624
N	-4.093831	1.564665	-0.809157
N	-6.761692	-0.648654	0.266376
C	-1.651905	-0.769255	0.301419
C	0.412756	-1.828242	-0.356112
C	-0.688002	-1.037222	-0.657846
C	1.438010	-2.122863	-1.417162
C	-2.835680	1.248705	-0.614397
C	-1.545732	-1.292887	1.578006
C	0.507765	-2.345733	0.933940
C	2.833015	-0.197589	-1.293067
C	-1.695822	2.101925	-0.949327
C	-0.459495	-2.091452	1.892249
C	3.287848	0.452424	-0.000433
C	-4.763873	0.511854	-0.311438
C	-1.736509	2.833010	-2.135221
C	-0.608235	2.243721	-0.089242
C	4.610910	-0.061337	0.592851
C	-0.691225	3.679878	-2.466440
C	0.428067	3.102381	-0.420392
C	0.393787	3.815111	-1.611231
C	-6.250225	0.443310	-0.308546
H	-0.794865	-0.643437	-1.660857
H	1.585934	-3.199629	-1.511274
H	1.068684	-1.765052	-2.383406
H	-2.299109	-1.085453	2.326031
H	3.558948	0.028488	-2.079444
H	1.893951	0.290174	-1.579904
H	-0.371810	-2.509470	2.885419
H	-2.583708	2.734255	-2.801310
H	-0.577364	1.714008	0.853782
H	-0.727270	4.237936	-3.392637
H	1.256301	3.226122	0.262668
H	1.207440	4.480955	-1.867993
H	-6.176448	-1.367764	0.659063
H	-7.760350	-0.777777	0.306074

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	1.727926
F2	C23	1.356026
F3	C23	1.352725
F4	C27	1.331820
F5	C27	1.332550
F6	C27	1.325720
O7	C20	1.398168
O7	C16	1.412178
O8	C31	1.220041
N9	N10	1.330759
N9	C13	1.416664
N9	C17	1.353456
N10	C24	1.309346
N11	C24	1.343537
N11	C17	1.311757
N12	H45	1.007753
N12	H44	1.006893
N12	C31	1.335859
C13	C18	1.383885
C13	C15	1.386039
C14	C19	1.393219
C14	C16	1.504584
C14	C15	1.388677
C15	H32	1.082828
C16	H33	1.090946
C16	H34	1.094558
C17	C21	1.462682
C18	C22	1.384329
C18	H35	1.081733
C19	C22	1.385138
C20	H37	1.096371
C20	H36	1.093837
C20	C23	1.516672
C21	C25	1.393731
C21	C26	1.393807
C22	H38	1.081117
C23	C27	1.538320
C24	C31	1.487934
C25	H39	1.082208
C25	C28	1.385464
C26	H40	1.082055
C26	C29	1.385958
C28	H41	1.081928
C28	C30	1.388136
C29	C30	1.388257
C29	H42	1.080673
C30	H43	1.082269

Solvation input


CPCM Dielectric	-0.04723260Eh
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	-2061.57320862	Eh
Nuclear Repulsion	3421.50648412	Eh
Electronic Energy	-5483.07969273	Eh
One Electron Energy	-9640.21359095	Eh
Two Electron Energy	4157.13389821	Eh
Potential Energy	-4116.48360630	Eh
Kinetic Energy	2054.91039768	Eh
Virial Ratio	2.00324239
Dispersion correction	-0.026533688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.47465	33.73377	1.25913
y	7.82562	-9.42660	-1.60098
z	-13.61251	13.37377	-0.23874
μ [Debye]			5.21257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57320862	Eh
Final Single Point Energy	-2061.5997423
CPCM Dielectric	-0.0472326	Eh
Nuclear Repulsion	3421.50648412	Eh
Dispersion correction	-0.026533688	Eh

Report data

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