flupoxam_CONF406_octanol

Title:	flupoxam_CONF406_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371795
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_CONF406_octanol
Cl	2.163464	-3.199355	-0.342903
F	5.072676	0.995536	1.455934
F	3.555756	1.485040	2.942502
F	4.590212	-1.627562	1.728558
F	2.862391	-1.251443	2.965326
F	4.828089	-0.692121	3.649506
O	3.125496	-0.173779	-0.142018
O	-6.376277	2.204605	0.874838
N	-2.672247	0.169790	-0.378875
N	-3.486338	0.162874	0.673544
N	-4.224125	1.609523	-0.858874
N	-5.582487	0.717715	2.389670
C	-1.503298	-0.627831	-0.369154
C	0.867987	-0.852302	-0.748177
C	-0.284591	-0.077960	-0.733612
C	2.173377	-0.237329	-1.178140
C	-3.131129	1.040853	-1.309901
C	-1.592273	-1.952294	0.024822
C	0.765472	-2.182285	-0.344179
C	2.796678	0.725360	0.875555
C	-2.528520	1.298635	-2.619064
C	-0.447095	-2.729730	0.044388
C	3.865121	0.627685	1.942177
C	-4.401105	1.040838	0.346372
C	-2.040687	0.265729	-3.418710
C	-2.482685	2.611178	-3.085196
C	4.041627	-0.767592	2.576881
C	-1.499302	0.549465	-4.662405
C	-1.935834	2.889011	-4.328191
C	-1.440748	1.859971	-5.117504
C	-5.549834	1.379789	1.229359
H	-0.215939	0.966918	-1.008979
H	2.628525	-0.832652	-1.971465
H	1.980155	0.759417	-1.592474
H	-2.542473	-2.383574	0.310091
H	2.770609	1.764157	0.516262
H	1.820706	0.516935	1.330998
H	-0.508822	-3.765152	0.350074
H	-2.099650	-0.763377	-3.088487
H	-2.866126	3.415764	-2.471054
H	-1.129111	-0.257819	-5.280622
H	-1.896216	3.911694	-4.679844
H	-1.014357	2.078036	-6.088192
H	-4.878665	0.041046	2.637432
H	-6.328728	0.887189	3.046279

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	1.728819
F2	C23	1.352751
F3	C23	1.353298
F4	C27	1.326705
F5	C27	1.332516
F6	C27	1.332195
O7	C20	1.397150
O7	C16	1.408587
O8	C31	1.220252
N9	C13	1.415180
N9	N10	1.330555
N9	C17	1.355040
N10	C24	1.309451
N11	C24	1.344374
N11	C17	1.312041
N12	H44	1.007290
N12	H45	1.008332
N12	C31	1.336312
C13	C18	1.384679
C13	C15	1.385797
C14	C19	1.393764
C14	C16	1.505690
C14	C15	1.388616
C15	H32	1.082733
C16	H33	1.091299
C16	H34	1.096590
C17	C21	1.464069
C18	H35	1.081786
C18	C22	1.384277
C19	C22	1.386001
C20	C23	1.512876
C20	H37	1.096992
C20	H36	1.099486
C21	C26	1.393610
C21	C25	1.394385
C22	H38	1.081366
C23	C27	1.542985
C24	C31	1.487996
C25	C28	1.385778
C25	H39	1.082397
C26	H40	1.082384
C26	C29	1.386100
C28	H41	1.082100
C28	C30	1.388513
C29	H42	1.082178
C29	C30	1.388182
C30	H43	1.082403

Solvation input


CPCM Dielectric	-0.04839482Eh
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	-2061.57510007	Eh
Nuclear Repulsion	3299.14355984	Eh
Electronic Energy	-5360.71865991	Eh
One Electron Energy	-9395.18632477	Eh
Two Electron Energy	4034.46766487	Eh
Potential Energy	-4116.44629634	Eh
Kinetic Energy	2054.87119627	Eh
Virial Ratio	2.00326244
Dispersion correction	-0.023681682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.99512	36.84385	0.84873
y	11.29006	-12.50361	-1.21355
z	-28.17649	27.25763	-0.91886
μ [Debye]			4.42984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57510007	Eh
Final Single Point Energy	-2061.59878175
CPCM Dielectric	-0.04839482	Eh
Nuclear Repulsion	3299.14355984	Eh
Dispersion correction	-0.023681682	Eh

Report data

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