flupoxam_CONF59_octanol

Title:	flupoxam_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371760
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_CONF59_octanol
Cl	1.466638	-4.070674	0.254176
F	4.519024	0.161832	-1.419132
F	3.310845	1.710984	-0.467545
F	5.375531	-0.569592	1.185542
F	4.375193	1.197781	1.912740
F	5.916426	1.372582	0.427681
O	2.078904	-0.209483	1.113024
O	-7.094230	-0.641047	0.232480
N	-3.046879	-0.296641	-0.145233
N	-4.299196	-0.717228	0.017651
N	-4.259021	1.484363	-0.359945
N	-7.033210	1.582615	-0.203426
C	-1.966598	-1.201928	-0.021329
C	0.211421	-1.733301	0.875123
C	-0.873632	-0.869806	0.758148
C	1.381516	-1.282531	1.710980
C	-3.027774	1.035350	-0.385750
C	-2.021013	-2.420223	-0.681821
C	0.152075	-2.942557	0.188551
C	2.772156	-0.555741	-0.051961
C	-1.831046	1.834315	-0.653182
C	-0.957757	-3.294609	-0.568592
C	3.849383	0.482421	-0.287287
C	-4.994597	0.382544	-0.115965
C	-0.860206	1.398475	-1.553564
C	-1.677148	3.059380	-0.009517
C	4.896384	0.623323	0.835895
C	0.261798	2.175309	-1.790593
C	-0.549370	3.830145	-0.247245
C	0.423117	3.387747	-1.132688
C	-6.477812	0.384366	-0.009588
H	-0.856899	0.067353	1.300777
H	1.015823	-0.902579	2.665409
H	2.062519	-2.109347	1.930228
H	-2.880135	-2.686626	-1.282665
H	3.248125	-1.540063	0.021990
H	2.122090	-0.573302	-0.936580
H	-0.988532	-4.245431	-1.082508
H	-0.983060	0.462536	-2.083483
H	-2.432291	3.402329	0.686192
H	1.006688	1.837168	-2.498598
H	-0.429424	4.776013	0.264514
H	1.302176	3.991528	-1.316348
H	-6.473997	2.394975	-0.407371
H	-8.033774	1.691375	-0.153258

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	1.733502
F2	C23	1.353613
F3	C23	1.353471
F4	C27	1.332247
F5	C27	1.327116
F6	C27	1.329855
O7	C16	1.412563
O7	C20	1.399172
O8	C31	1.220672
N9	C13	1.414886
N9	N10	1.331061
N9	C17	1.353667
N10	C24	1.308027
N11	C17	1.310819
N11	C24	1.347072
N12	C31	1.334856
N12	H45	1.007707
N12	H44	1.007096
C13	C15	1.382919
C13	C18	1.386886
C14	C16	1.506975
C14	C19	1.391834
C14	C15	1.391635
C15	H32	1.083048
C16	H34	1.093371
C16	H33	1.090426
C17	C21	1.463565
C18	C22	1.381262
C18	H35	1.081700
C19	C22	1.388860
C20	H37	1.097928
C20	H36	1.095858
C20	C23	1.514456
C21	C25	1.393978
C21	C26	1.392398
C22	H38	1.081258
C23	C27	1.541948
C24	C31	1.487026
C25	H39	1.082538
C25	C28	1.385116
C26	C29	1.386534
C26	H40	1.082528
C28	H41	1.081883
C28	C30	1.388837
C29	H42	1.082105
C29	C30	1.387608
C30	H43	1.082140

Solvation input


CPCM Dielectric	-0.04395881Eh
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	-2061.57508771	Eh
Nuclear Repulsion	3344.33075281	Eh
Electronic Energy	-5405.90584052	Eh
One Electron Energy	-9485.67863215	Eh
Two Electron Energy	4079.77279163	Eh
Potential Energy	-4116.46385301	Eh
Kinetic Energy	2054.88876530	Eh
Virial Ratio	2.00325386
Dispersion correction	-0.025409224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.61710	36.86166	1.24456
y	7.99270	-7.10970	0.88301
z	-4.73476	4.13720	-0.59756
μ [Debye]			4.16553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57508771	Eh
Final Single Point Energy	-2061.60049693
CPCM Dielectric	-0.04395881	Eh
Nuclear Repulsion	3344.33075281	Eh
Dispersion correction	-0.025409224	Eh

Report data

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