flupoxam_CONF25_octanol

Title:	flupoxam_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371837
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_CONF25_octanol
Cl	1.125178	-4.943693	-0.832458
F	1.630879	1.553891	1.332781
F	3.056676	1.125001	2.925068
F	3.561642	1.708858	-0.482500
F	5.040323	0.953416	0.892498
F	4.080888	2.848880	1.263138
O	2.488297	-0.816420	0.030173
O	-6.082303	0.150298	1.715981
N	-2.481527	-0.338970	-0.130693
N	-3.627232	-0.485874	0.530701
N	-3.376102	1.634552	-0.121874
N	-5.819818	2.296445	1.030333
C	-1.611068	-1.444636	-0.284673
C	0.628213	-2.331480	-0.341975
C	-0.241487	-1.264965	-0.169593
C	2.124018	-2.132109	-0.298548
C	-2.338687	0.946947	-0.534397
C	-2.146632	-2.695892	-0.543328
C	0.077222	-3.582672	-0.602673
C	2.646062	-0.584804	1.401827
C	-1.219102	1.488966	-1.308267
C	-1.291501	-3.773394	-0.693544
C	2.787223	0.908467	1.617420
C	-4.131672	0.720059	0.515603
C	-0.612239	2.665321	-0.875468
C	-0.762213	0.858678	-2.464407
C	3.889257	1.615138	0.800694
C	0.456352	3.195588	-1.582119
C	0.302602	1.396073	-3.169219
C	0.916964	2.560700	-2.727003
C	-5.441452	1.021864	1.150478
H	0.155804	-0.286783	0.054658
H	2.586866	-2.853178	0.385577
H	2.536904	-2.332619	-1.290853
H	-3.215057	-2.837097	-0.631128
H	1.785253	-0.921143	1.994532
H	3.532391	-1.093539	1.798199
H	-1.695561	-4.755870	-0.896238
H	-0.966624	3.157429	0.021056
H	-1.241577	-0.043491	-2.822761
H	0.931344	4.103712	-1.234701
H	0.652015	0.904588	-4.067698
H	1.753407	2.973360	-3.276058
H	-5.250790	2.968975	0.541947
H	-6.697571	2.604761	1.417506

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	1.733029
F2	C23	1.354519
F3	C23	1.352566
F4	C27	1.327668
F5	C27	1.330886
F6	C27	1.331426
O7	C20	1.399989
O7	C16	1.404206
O8	C31	1.220701
N9	C13	1.415594
N9	N10	1.331038
N9	C17	1.355346
N10	C24	1.307273
N11	C24	1.346685
N11	C17	1.311185
N12	C31	1.334973
N12	H45	1.007677
N12	H44	1.007279
C13	C18	1.385414
C13	C15	1.386101
C14	C16	1.509658
C14	C15	1.386920
C14	C19	1.391774
C15	H32	1.079337
C16	H34	1.093320
C16	H33	1.096447
C17	C21	1.464968
C18	C22	1.383772
C18	H35	1.081286
C19	C22	1.384931
C20	C23	1.515343
C20	H37	1.096130
C20	H36	1.097914
C21	C25	1.392627
C21	C26	1.393797
C22	H38	1.081484
C23	C27	1.543018
C24	C31	1.486498
C25	H39	1.082365
C25	C28	1.386516
C26	H40	1.082643
C26	C29	1.385418
C28	C30	1.387806
C28	H41	1.082130
C29	C30	1.389011
C29	H42	1.082087
C30	H43	1.082306

Solvation input


CPCM Dielectric	-0.04333831Eh
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	-2061.57557718	Eh
Nuclear Repulsion	3404.25415239	Eh
Electronic Energy	-5465.82972957	Eh
One Electron Energy	-9606.06638942	Eh
Two Electron Energy	4140.23665986	Eh
Potential Energy	-4116.44734613	Eh
Kinetic Energy	2054.87176896	Eh
Virial Ratio	2.00326240
Dispersion correction	-0.025396038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.88896	24.87152	1.98255
y	0.39518	-0.19948	0.19570
z	-11.85491	10.57276	-1.28215
μ [Debye]			6.02183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57557718	Eh
Final Single Point Energy	-2061.60097321
CPCM Dielectric	-0.04333831	Eh
Nuclear Repulsion	3404.25415239	Eh
Dispersion correction	-0.025396038	Eh

Report data

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