flupoxam_CONF181_octanol

Title:	flupoxam_CONF181_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371873
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_CONF181_octanol
Cl	1.545952	-4.464689	-1.240369
F	5.219931	0.353975	1.395302
F	4.922742	1.734530	-0.269109
F	2.622499	2.647322	0.961170
F	4.448502	2.875233	2.082607
F	3.026219	1.362804	2.643290
O	2.802730	-0.824059	0.936090
O	-1.041220	4.323554	-1.064351
N	-1.800564	0.342508	-0.638581
N	-1.257016	1.544299	-0.818675
N	-3.449241	1.731492	-0.438011
N	-3.270404	4.498406	-0.687338
C	-1.002463	-0.818052	-0.784284
C	1.035921	-1.989562	-0.264052
C	0.211360	-0.881462	-0.120078
C	2.357420	-2.066509	0.460168
C	-3.127404	0.459979	-0.397729
C	-1.429171	-1.853296	-1.599530
C	0.581083	-3.036121	-1.061887
C	3.387008	-0.005914	-0.039662
C	-4.054731	-0.637672	-0.119535
C	-0.634195	-2.977989	-1.724045
C	4.280798	0.995084	0.664573
C	-2.280412	2.348714	-0.693520
C	-3.707578	-1.694944	0.720500
C	-5.327523	-0.596783	-0.685867
C	3.578166	1.986905	1.609867
C	-4.620604	-2.706076	0.974330
C	-6.234691	-1.613090	-0.431443
C	-5.882210	-2.670914	0.395409
C	-2.129661	3.821067	-0.834285
H	0.514489	-0.059905	0.516224
H	2.254968	-2.715394	1.334042
H	3.116750	-2.521915	-0.186187
H	-2.363308	-1.792229	-2.140605
H	4.023939	-0.582730	-0.723307
H	2.648587	0.521535	-0.653604
H	-0.956400	-3.799215	-2.349343
H	-2.735076	-1.725958	1.194394
H	-5.603314	0.224184	-1.335051
H	-4.346325	-3.520694	1.631581
H	-7.217791	-1.578755	-0.882343
H	-6.591228	-3.464484	0.592519
H	-4.141660	4.027000	-0.505609
H	-3.279768	5.502239	-0.775266

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	1.733100
F2	C23	1.351650
F3	C23	1.353009
F4	C27	1.330510
F5	C27	1.330449
F6	C27	1.327445
O7	C16	1.403027
O7	C20	1.401012
O8	C31	1.220708
N9	C17	1.353630
N9	N10	1.331232
N9	C13	1.416013
N10	C24	1.307703
N11	C17	1.312230
N11	C24	1.346257
N12	H44	1.007143
N12	H45	1.007720
N12	C31	1.334794
C13	C15	1.385120
C13	C18	1.385076
C14	C16	1.508899
C14	C15	1.388710
C14	C19	1.392374
C15	H32	1.082462
C16	H34	1.096244
C16	H33	1.093254
C17	C21	1.463614
C18	H35	1.081251
C18	C22	1.382905
C19	C22	1.385183
C20	H36	1.098075
C20	C23	1.515521
C20	H37	1.095624
C21	C26	1.393701
C21	C25	1.394273
C22	H38	1.081307
C23	C27	1.539799
C24	C31	1.486729
C25	H39	1.082265
C25	C28	1.385797
C26	H40	1.082353
C26	C29	1.385845
C28	C30	1.388537
C28	H41	1.082040
C29	C30	1.388135
C29	H42	1.082116
C30	H43	1.082272

Solvation input


CPCM Dielectric	-0.04450239Eh
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	-2061.57673869	Eh
Nuclear Repulsion	3284.65120900	Eh
Electronic Energy	-5346.22794769	Eh
One Electron Energy	-9367.45977052	Eh
Two Electron Energy	4021.23182282	Eh
Potential Energy	-4116.45683048	Eh
Kinetic Energy	2054.88009179	Eh
Virial Ratio	2.00325890
Dispersion correction	-0.022844401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.09117	41.16766	-2.92351
y	-13.04728	10.20843	-2.83886
z	-8.61456	8.11443	-0.50013
μ [Debye]			10.43567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57673869	Eh
Final Single Point Energy	-2061.59958309
CPCM Dielectric	-0.04450239	Eh
Nuclear Repulsion	3284.651209	Eh
Dispersion correction	-0.022844401	Eh

Report data

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