flupoxam_CONF206_octanol

Title:	flupoxam_CONF206_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371860
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_CONF206_octanol
Cl	2.384058	-3.126515	-1.956061
F	4.697399	-1.158176	2.133919
F	5.232999	0.739810	3.054286
F	2.516800	1.045373	3.742896
F	3.585204	-0.622551	4.589677
F	2.171638	-0.953915	3.005003
O	2.633609	0.447010	0.616704
O	-3.143288	2.337574	2.846287
N	-2.104023	0.440106	-0.607923
N	-2.180133	0.933275	0.626649
N	-3.926682	1.611629	-0.585577
N	-4.907647	3.031202	1.602550
C	-1.034907	-0.425766	-0.945453
C	1.312411	-0.939615	-0.777006
C	0.237919	-0.106850	-0.495854
C	2.693724	-0.652738	-0.259349
C	-3.160674	0.862026	-1.343518
C	-1.270757	-1.580324	-1.672956
C	1.068842	-2.074607	-1.547411
C	3.844492	0.858316	1.176641
C	-3.427243	0.555605	-2.750459
C	-0.201711	-2.400071	-1.990001
C	4.228154	0.079759	2.429960
C	-3.287529	1.627464	0.599254
C	-2.427560	0.609329	-3.720337
C	-4.731608	0.235139	-3.122269
C	3.098625	-0.116951	3.459171
C	-2.731591	0.327940	-5.042899
C	-5.028104	-0.050043	-4.445530
C	-4.028538	-0.007857	-5.407537
C	-3.767902	2.364433	1.798204
H	0.385564	0.793605	0.082903
H	3.074976	-1.550539	0.237146
H	3.373105	-0.439588	-1.095441
H	-2.267403	-1.858229	-1.985582
H	4.681910	0.791397	0.470322
H	3.732225	1.908877	1.450675
H	-0.367647	-3.301565	-2.563696
H	-1.415703	0.884912	-3.452971
H	-5.512505	0.197513	-2.373816
H	-1.952266	0.375638	-5.792041
H	-6.041720	-0.307132	-4.723846
H	-4.260822	-0.232010	-6.440522
H	-5.381593	3.014955	0.714381
H	-5.322624	3.558381	2.354647

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	1.733003
F2	C23	1.356582
F3	C23	1.354682
F4	C27	1.330420
F5	C27	1.330577
F6	C27	1.328940
O7	C20	1.396044
O7	C16	1.407312
O8	C31	1.220386
N9	C17	1.354853
N9	N10	1.331607
N9	C13	1.416570
N10	C24	1.307278
N11	C17	1.312687
N11	C24	1.346325
N12	H44	1.006843
N12	C31	1.334871
N12	H45	1.007856
C13	C18	1.384879
C13	C15	1.387059
C14	C16	1.502762
C14	C19	1.393218
C14	C15	1.388192
C15	H32	1.080545
C16	H33	1.094489
C16	H34	1.098199
C17	C21	1.464389
C18	C22	1.383966
C18	H35	1.080865
C19	C22	1.384239
C20	H37	1.091502
C20	H36	1.097558
C20	C23	1.524518
C21	C25	1.393885
C21	C26	1.393668
C22	H38	1.081366
C23	C27	1.540716
C24	C31	1.487065
C25	H39	1.082259
C25	C28	1.385924
C26	C29	1.385734
C26	H40	1.082311
C28	C30	1.388450
C28	H41	1.082052
C29	C30	1.387937
C29	H42	1.082115
C30	H43	1.082247

Solvation input


CPCM Dielectric	-0.04391707Eh
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	-2061.57598283	Eh
Nuclear Repulsion	3255.81091441	Eh
Electronic Energy	-5317.38689724	Eh
One Electron Energy	-9310.19983457	Eh
Two Electron Energy	3992.81293733	Eh
Potential Energy	-4116.43089969	Eh
Kinetic Energy	2054.85491686	Eh
Virial Ratio	2.00327082
Dispersion correction	-0.022553000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.31331	35.60133	-0.71198
y	8.84687	-8.91637	-0.06950
z	-34.35338	30.46233	-3.89105
μ [Debye]			10.05602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57598283	Eh
Final Single Point Energy	-2061.59853583
CPCM Dielectric	-0.04391707	Eh
Nuclear Repulsion	3255.81091441	Eh
Dispersion correction	-0.022553000	Eh

Report data

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