flupoxam_CONF389_water

Title:	flupoxam_CONF389_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371675
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_CONF389_water
Cl	1.990733	-3.520532	-1.030406
F	3.452418	1.647090	1.590663
F	4.724962	-0.087103	1.952780
F	2.690629	0.359798	-0.849088
F	4.271794	-1.051263	-0.462448
F	4.714573	1.046990	-0.598172
O	2.495867	-1.760402	1.658657
O	-6.408195	1.786773	1.351852
N	-2.622143	-0.011872	0.016577
N	-3.620522	-0.341283	0.828721
N	-3.988776	1.668454	-0.080185
N	-5.983002	-0.234830	2.276661
C	-1.543149	-0.898597	-0.223005
C	0.353296	-2.124030	0.616038
C	-0.753354	-1.314874	0.835693
C	1.270998	-2.463737	1.758073
C	-2.843068	1.207679	-0.522342
C	-1.264609	-1.298129	-1.518224
C	0.629286	-2.508321	-0.695202
C	2.376566	-0.386853	1.912818
C	-1.929479	1.910140	-1.422927
C	-0.169945	-2.112201	-1.754386
C	3.585907	0.322857	1.346441
C	-4.418670	0.693191	0.737872
C	-2.456668	2.609857	-2.506126
C	-0.552917	1.923429	-1.196763
C	3.818284	0.159772	-0.169863
C	-1.614860	3.302671	-3.362082
C	0.282953	2.621333	-2.053948
C	-0.244567	3.307060	-3.140044
C	-5.698243	0.797323	1.483043
H	-0.973764	-0.987498	1.844178
H	0.769187	-2.247046	2.707132
H	1.524619	-3.523798	1.759036
H	-1.888750	-0.979097	-2.342110
H	1.482371	0.055168	1.460783
H	2.331339	-0.176320	2.988895
H	0.053765	-2.430835	-2.762826
H	-3.523224	2.605330	-2.687455
H	-0.130355	1.412815	-0.340855
H	-2.031264	3.837238	-4.205303
H	1.348547	2.634237	-1.869463
H	0.411161	3.847744	-3.809671
H	-5.374551	-1.033373	2.351850
H	-6.838749	-0.239340	2.809218

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	1.729298
F2	C23	1.353165
F3	C23	1.353943
F4	C27	1.331526
F5	C27	1.325852
F6	C27	1.331893
O7	C20	1.401951
O7	C16	1.415934
O8	C31	1.224849
N9	N10	1.328477
N9	C13	1.417007
N9	C17	1.351498
N10	C24	1.309744
N11	C17	1.311664
N11	C24	1.343564
N12	C31	1.332763
N12	H44	1.006746
N12	H45	1.007939
C13	C18	1.383764
C13	C15	1.384884
C14	C19	1.393987
C14	C16	1.503935
C14	C15	1.388401
C15	H32	1.082958
C16	H34	1.089979
C16	H33	1.095209
C17	C21	1.462583
C18	C22	1.384476
C18	H35	1.081722
C19	C22	1.384757
C20	H37	1.097411
C20	C23	1.512275
C20	H36	1.095127
C21	C26	1.395081
C21	C25	1.393145
C22	H38	1.080983
C23	C27	1.542651
C24	C31	1.484396
C25	H39	1.081870
C25	C28	1.386107
C26	H40	1.082527
C26	C29	1.385826
C28	H41	1.081747
C28	C30	1.388173
C29	H42	1.081523
C29	C30	1.388562
C30	H43	1.081998

Solvation input


CPCM Dielectric	-0.06051128Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.56811022	Eh
Nuclear Repulsion	3412.29939377	Eh
Electronic Energy	-5473.86750398	Eh
One Electron Energy	-9621.20893251	Eh
Two Electron Energy	4147.34142853	Eh
Potential Energy	-4116.47696560	Eh
Kinetic Energy	2054.90885539	Eh
Virial Ratio	2.00324066
Dispersion correction	-0.025828802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.43179	34.16721	0.73542
y	5.57650	-7.70708	-2.13058
z	-1.48172	1.78069	0.29897
μ [Debye]			5.77922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56811022	Eh
Final Single Point Energy	-2061.59393902
CPCM Dielectric	-0.06051128	Eh
Nuclear Repulsion	3412.29939377	Eh
Dispersion correction	-0.025828802	Eh

Report data

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