flupoxam_CONF389_octanol

Title:	flupoxam_CONF389_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371801
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_CONF389_octanol
Cl	1.970653	-3.516485	-0.965756
F	3.890191	1.432000	1.906993
F	4.863650	-0.503145	2.173985
F	3.063996	0.548571	-0.634536
F	4.313235	-1.186464	-0.363371
F	5.175578	0.781288	-0.273604
O	2.504367	-1.811834	1.716423
O	-6.466888	1.719347	1.342625
N	-2.628717	0.041066	-0.025900
N	-3.605574	-0.306174	0.807485
N	-4.067434	1.658586	-0.147467
N	-5.969474	-0.296135	2.248880
C	-1.530543	-0.824832	-0.248106
C	0.353578	-2.041956	0.634773
C	-0.742949	-1.211934	0.824478
C	1.229879	-2.414629	1.799881
C	-2.907908	1.237317	-0.593336
C	-1.247705	-1.259819	-1.531007
C	0.632600	-2.464657	-0.664903
C	2.508074	-0.445657	2.013388
C	-2.050501	1.958327	-1.534577
C	-0.155287	-2.084279	-1.738800
C	3.834908	0.125427	1.559197
C	-4.449774	0.690093	0.702045
C	-2.649100	2.654212	-2.583595
C	-0.664719	1.998416	-1.384090
C	4.102906	0.057585	0.041820
C	-1.868941	3.366729	-3.480140
C	0.110000	2.714120	-2.282925
C	-0.488525	3.394463	-3.334853
C	-5.727876	0.756049	1.461688
H	-0.974170	-0.857452	1.821666
H	0.727052	-2.145866	2.735822
H	1.403009	-3.491229	1.825229
H	-1.869767	-0.967023	-2.366257
H	1.699614	0.105574	1.519636
H	2.411220	-0.261171	3.092217
H	0.071763	-2.433081	-2.736805
H	-3.724915	2.631877	-2.700296
H	-0.183359	1.495206	-0.555746
H	-2.341024	3.899296	-4.295325
H	1.184308	2.743155	-2.156020
H	0.119405	3.950196	-4.037041
H	-5.334356	-1.075058	2.308416
H	-6.816184	-0.332981	2.794201

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	1.728364
F2	C23	1.353200
F3	C23	1.353284
F4	C27	1.333364
F5	C27	1.325170
F6	C27	1.331865
O7	C20	1.398085
O7	C16	1.412320
O8	C31	1.219942
N9	N10	1.330171
N9	C13	1.416030
N9	C17	1.353125
N10	C24	1.310091
N11	C17	1.311780
N11	C24	1.343813
N12	C31	1.336088
N12	H44	1.006797
N12	H45	1.007795
C13	C18	1.383852
C13	C15	1.385853
C14	C16	1.504748
C14	C19	1.394879
C14	C15	1.388271
C15	H32	1.083284
C16	H34	1.090726
C16	H33	1.095926
C17	C21	1.463194
C18	H35	1.081819
C18	C22	1.384301
C19	C22	1.385174
C20	C23	1.514237
C20	H36	1.096017
C20	H37	1.098766
C21	C26	1.394505
C21	C25	1.393921
C22	H38	1.081309
C23	C27	1.542355
C24	C31	1.488272
C25	H39	1.082357
C25	C28	1.385684
C26	H40	1.082165
C26	C29	1.385758
C28	H41	1.082135
C28	C30	1.388318
C29	H42	1.082167
C29	C30	1.388399
C30	H43	1.082352

Solvation input


CPCM Dielectric	-0.04923008Eh
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	-2061.57478150	Eh
Nuclear Repulsion	3365.85081386	Eh
Electronic Energy	-5427.42559537	Eh
One Electron Energy	-9528.48550284	Eh
Two Electron Energy	4101.05990747	Eh
Potential Energy	-4116.45896963	Eh
Kinetic Energy	2054.88418813	Eh
Virial Ratio	2.00325595
Dispersion correction	-0.024593517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.77228	36.44278	0.67049
y	6.98794	-8.81246	-1.82452
z	-3.53652	3.68148	0.14495
μ [Debye]			4.95451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.5747815	Eh
Final Single Point Energy	-2061.59937502
CPCM Dielectric	-0.04923008	Eh
Nuclear Repulsion	3365.85081386	Eh
Dispersion correction	-0.024593517	Eh

Report data

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