flupoxam_CONF173_octanol

Title:	flupoxam_CONF173_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371878
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_CONF173_octanol
Cl	1.830817	-3.579797	-1.417483
F	3.670172	-0.949443	3.255725
F	5.694646	-0.754781	2.475880
F	4.701117	1.387901	0.872818
F	4.727487	1.613720	3.015851
F	2.868440	1.245259	1.998170
O	2.797274	-1.120737	0.410095
O	-5.054373	0.597273	2.910715
N	-2.631883	0.108072	-0.325094
N	-3.250093	0.037714	0.851305
N	-4.189060	1.607977	-0.428133
N	-6.018932	2.175954	1.599721
C	-1.564242	-0.778359	-0.604789
C	0.551040	-1.712830	0.069365
C	-0.510863	-0.849819	0.292011
C	1.692430	-1.749755	1.037437
C	-3.194761	1.068509	-1.094261
C	-1.582366	-1.566431	-1.742787
C	0.531140	-2.488015	-1.089055
C	4.050803	-1.409748	0.947291
C	-2.765783	1.465437	-2.435778
C	-0.521153	-2.422214	-1.987629
C	4.389355	-0.567085	2.170122
C	-4.179745	0.951583	0.747247
C	-3.741902	1.807097	-3.370881
C	-1.418110	1.554716	-2.783608
C	4.163900	0.949555	2.009207
C	-3.375299	2.214960	-4.643042
C	-1.058090	1.966303	-4.057130
C	-2.033294	2.292110	-4.990022
C	-5.125049	1.219942	1.863016
H	-0.510113	-0.222199	1.174516
H	1.398182	-1.233681	1.955246
H	1.937505	-2.782701	1.309948
H	-2.413838	-1.527424	-2.433795
H	4.155418	-2.465433	1.231328
H	4.794091	-1.206823	0.173683
H	-0.525541	-3.043612	-2.872599
H	-4.788552	1.744724	-3.102324
H	-0.643457	1.329916	-2.062072
H	-4.139955	2.471388	-5.364518
H	-0.010541	2.040401	-4.318200
H	-1.747448	2.610803	-5.984138
H	-6.023748	2.663120	0.718268
H	-6.701313	2.435364	2.294511

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	1.728876
F2	C23	1.357187
F3	C23	1.353700
F4	C27	1.331213
F5	C27	1.331194
F6	C27	1.328826
O7	C20	1.394074
O7	C16	1.417710
O8	C31	1.220813
N9	C13	1.415573
N9	N10	1.330807
N9	C17	1.353103
N10	C24	1.307760
N11	C24	1.346276
N11	C17	1.312777
N12	H44	1.007131
N12	H45	1.007805
N12	C31	1.335032
C13	C18	1.384350
C13	C15	1.385267
C14	C19	1.394003
C14	C16	1.497097
C14	C15	1.386361
C15	H32	1.082923
C16	H34	1.096039
C16	H33	1.093292
C17	C21	1.463298
C18	H35	1.081831
C18	C22	1.385094
C19	C22	1.385311
C20	H37	1.091845
C20	H36	1.098222
C20	C23	1.523159
C21	C26	1.394697
C21	C25	1.394259
C22	H38	1.081354
C23	C27	1.541726
C24	C31	1.486794
C25	H39	1.082354
C25	C28	1.385332
C26	H40	1.082237
C26	C29	1.385957
C28	C30	1.388281
C28	H41	1.082119
C29	C30	1.388330
C29	H42	1.082131
C30	H43	1.082377

Solvation input


CPCM Dielectric	-0.04401089Eh
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	-2061.57664442	Eh
Nuclear Repulsion	3243.85245322	Eh
Electronic Energy	-5305.42909764	Eh
One Electron Energy	-9285.55823256	Eh
Two Electron Energy	3980.12913492	Eh
Potential Energy	-4116.45599779	Eh
Kinetic Energy	2054.87935336	Eh
Virial Ratio	2.00325921
Dispersion correction	-0.022753402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.10249	37.24795	0.14547
y	5.19245	-5.00754	0.18491
z	-24.91850	21.73937	-3.17913
μ [Debye]			8.10280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57664442	Eh
Final Single Point Energy	-2061.59939782
CPCM Dielectric	-0.04401089	Eh
Nuclear Repulsion	3243.85245322	Eh
Dispersion correction	-0.022753402	Eh

Report data

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