flupoxam_CONF198_octanol

Title:	flupoxam_CONF198_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371863
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_CONF198_octanol
Cl	1.201362	-4.299938	1.473221
F	4.430063	-0.751768	-0.039017
F	4.260217	0.237232	-1.964863
F	3.905152	2.625690	-0.763361
F	5.648252	1.598524	-0.027995
F	3.870326	1.701989	1.186173
O	1.916353	-1.019398	-1.404788
O	-6.728871	1.459962	-1.212058
N	-2.875920	-0.317417	-0.008503
N	-4.129146	-0.724469	-0.195778
N	-3.966733	1.464659	-0.597595
N	-6.846128	-0.745818	-0.709958
C	-1.878706	-1.258483	0.344504
C	0.327037	-2.176890	0.032976
C	-0.660096	-1.263452	-0.316877
C	1.664951	-2.191744	-0.667468
C	-2.788024	1.014780	-0.238965
C	-2.156078	-2.180193	1.341183
C	0.028105	-3.105052	1.027566
C	2.297558	0.103070	-0.655031
C	-1.590625	1.841069	-0.074518
C	-1.196276	-3.117091	1.674949
C	3.811422	0.264839	-0.690163
C	-4.748997	0.372355	-0.550539
C	-0.775340	1.722920	1.050158
C	-1.301087	2.804403	-1.038849
C	4.320479	1.574277	-0.061232
C	0.324189	2.553509	1.198521
C	-0.194781	3.626188	-0.888994
C	0.620772	3.501166	0.227651
C	-6.204462	0.416652	-0.858657
H	-0.478383	-0.560004	-1.118415
H	2.459016	-2.388578	0.057647
H	1.688821	-3.014024	-1.387671
H	-3.107905	-2.172421	1.854667
H	1.836436	0.985495	-1.104974
H	1.960956	0.052810	0.384751
H	-1.400438	-3.847612	2.445581
H	-1.007233	1.001331	1.823018
H	-1.938510	2.905753	-1.907782
H	0.945780	2.463891	2.079464
H	0.028503	4.367093	-1.645432
H	1.478416	4.149862	0.347697
H	-6.372209	-1.580845	-0.406381
H	-7.835882	-0.802728	-0.890894

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	1.732886
F2	C23	1.356539
F3	C23	1.351680
F4	C27	1.330771
F5	C27	1.328410
F6	C27	1.332279
O7	C20	1.402636
O7	C16	1.407565
O8	C31	1.219997
N9	C17	1.354838
N9	N10	1.330916
N9	C13	1.415858
N10	C24	1.308852
N11	C24	1.344351
N11	C17	1.311626
N12	H44	1.006990
N12	H45	1.007765
N12	C31	1.336107
C13	C18	1.385588
C13	C15	1.386528
C14	C19	1.392858
C14	C16	1.510250
C14	C15	1.389675
C15	H32	1.081814
C16	H34	1.093346
C16	H33	1.093195
C17	C21	1.464090
C18	H35	1.081527
C18	C22	1.382171
C19	C22	1.385048
C20	C23	1.522888
C20	H37	1.094063
C20	H36	1.092591
C21	C25	1.394111
C21	C26	1.393477
C22	H38	1.081303
C23	C27	1.539260
C24	C31	1.488381
C25	H39	1.082487
C25	C28	1.385949
C26	C29	1.386254
C26	H40	1.082416
C28	C30	1.388742
C28	H41	1.081881
C29	C30	1.388400
C29	H42	1.082125
C30	H43	1.082022

Solvation input


CPCM Dielectric	-0.04544161Eh
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	-2061.57565545	Eh
Nuclear Repulsion	3358.38290743	Eh
Electronic Energy	-5419.95856289	Eh
One Electron Energy	-9512.80374062	Eh
Two Electron Energy	4092.84517773	Eh
Potential Energy	-4116.42464116	Eh
Kinetic Energy	2054.84898571	Eh
Virial Ratio	2.00327356
Dispersion correction	-0.026297527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.33469	34.28077	0.94609
y	2.09200	-4.04713	-1.95513
z	0.44318	1.07527	1.51845
μ [Debye]			6.73615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57565545	Eh
Final Single Point Energy	-2061.60195298
CPCM Dielectric	-0.04544161	Eh
Nuclear Repulsion	3358.38290743	Eh
Dispersion correction	-0.026297527	Eh

Report data

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