flupoxam_CONF179_octanol

Title:	flupoxam_CONF179_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371875
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_CONF179_octanol
Cl	1.833229	-4.091842	-1.969383
F	1.529106	0.944221	2.449606
F	2.343741	-0.331065	4.025702
F	4.001744	1.706965	1.723541
F	4.901149	0.291286	3.083303
F	3.694652	1.909517	3.839896
O	2.915359	-0.595259	0.538673
O	-3.832863	3.469632	1.756755
N	-1.817449	0.318554	-0.585287
N	-1.729909	0.851976	0.630642
N	-3.356033	1.849059	-0.526313
N	-2.137361	2.436119	2.846445
C	-0.957543	-0.748980	-0.935985
C	1.261406	-1.687612	-0.858393
C	0.377706	-0.654236	-0.581023
C	2.711939	-1.571923	-0.454136
C	-2.798829	0.936231	-1.286490
C	-1.446135	-1.871459	-1.584278
C	0.766906	-2.793384	-1.544882
C	2.637078	-1.052949	1.833467
C	-3.168784	0.662618	-2.676495
C	-0.567813	-2.890998	-1.906343
C	2.564882	0.133884	2.773348
C	-2.668484	1.763238	0.625924
C	-4.520405	0.622944	-3.013190
C	-2.204990	0.487697	-3.668504
C	3.817121	1.028361	2.849471
C	-4.903350	0.389175	-4.324578
C	-2.594257	0.258179	-4.978685
C	-3.941946	0.203496	-5.308424
C	-2.939220	2.640681	1.796710
H	0.731507	0.235297	-0.079183
H	3.097118	-2.544176	-0.127491
H	3.309969	-1.269732	-1.317535
H	-2.494045	-1.967518	-1.832703
H	1.672119	-1.572042	1.900823
H	3.405520	-1.749964	2.186873
H	-0.931741	-3.769075	-2.422299
H	-5.270976	0.765942	-2.246560
H	-1.151296	0.548487	-3.428444
H	-5.954845	0.351725	-4.577504
H	-1.841839	0.129032	-5.745574
H	-4.242298	0.021124	-6.332163
H	-1.390731	1.760739	2.823276
H	-2.241209	2.999808	3.675277

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	1.732986
F2	C23	1.354358
F3	C23	1.354057
F4	C27	1.327519
F5	C27	1.331568
F6	C27	1.331306
O7	C16	1.407452
O7	C20	1.401218
O8	C31	1.219571
N9	C17	1.355108
N9	N10	1.330671
N9	C13	1.414940
N10	C24	1.308183
N11	C17	1.312098
N11	C24	1.344522
N12	H44	1.007041
N12	H45	1.007716
N12	C31	1.336700
C13	C15	1.384870
C13	C18	1.385267
C14	C16	1.510250
C14	C19	1.392311
C14	C15	1.387705
C15	H32	1.080873
C16	H33	1.095598
C16	H34	1.092894
C17	C21	1.464187
C18	H35	1.081230
C18	C22	1.383703
C19	C22	1.386239
C20	H36	1.097789
C20	H37	1.096006
C20	C23	1.515639
C21	C26	1.394123
C21	C25	1.393491
C22	H38	1.081514
C23	C27	1.540775
C24	C31	1.487933
C25	C28	1.386013
C25	H39	1.082371
C26	H40	1.082403
C26	C29	1.385923
C28	C30	1.388066
C28	H41	1.082135
C29	C30	1.388519
C29	H42	1.082095
C30	H43	1.082364

Solvation input


CPCM Dielectric	-0.04504169Eh
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	-2061.57598670	Eh
Nuclear Repulsion	3301.47093615	Eh
Electronic Energy	-5363.04692285	Eh
One Electron Energy	-9399.86263672	Eh
Two Electron Energy	4036.81571387	Eh
Potential Energy	-4116.43341635	Eh
Kinetic Energy	2054.85742965	Eh
Virial Ratio	2.00326960
Dispersion correction	-0.023369282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.26580	31.92824	1.66244
y	-4.42454	1.01460	-3.40994
z	-27.61194	26.25481	-1.35713
μ [Debye]			10.24101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.5759867	Eh
Final Single Point Energy	-2061.59935598
CPCM Dielectric	-0.04504169	Eh
Nuclear Repulsion	3301.47093615	Eh
Dispersion correction	-0.023369282	Eh

Report data

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