flupoxam_CONF6_octanol

Title:	flupoxam_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371759
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_CONF6_octanol
Cl	1.086346	-4.194877	1.841067
F	3.679239	1.859191	0.582838
F	4.311928	-0.228725	0.439227
F	4.312482	-0.043106	-2.281511
F	5.508766	1.462094	-1.317833
F	3.598668	1.988612	-2.166590
O	1.946449	-0.860197	-0.951859
O	-6.708167	-0.620067	-1.361028
N	-2.898673	-0.263732	0.022947
N	-4.105380	-0.678673	-0.353292
N	-3.900544	1.520688	-0.684881
N	-6.501228	1.613333	-1.695226
C	-1.938234	-1.201740	0.470129
C	0.307154	-2.065425	0.368798
C	-0.661310	-1.171048	-0.065165
C	1.713432	-2.010069	-0.175311
C	-2.781192	1.070999	-0.168217
C	-2.297859	-2.147991	1.414645
C	-0.070620	-3.020155	1.308537
C	2.112599	0.334007	-0.234651
C	-1.616386	1.892148	0.175457
C	-1.354609	-3.073274	1.825381
C	3.577417	0.734052	-0.165836
C	-4.673929	0.421375	-0.773833
C	-0.997515	1.784995	1.419824
C	-1.155727	2.831680	-0.744861
C	4.260882	1.037329	-1.511720
C	0.071913	2.609150	1.735417
C	-0.078925	3.645675	-0.427337
C	0.537332	3.535676	0.811795
C	-6.063220	0.414762	-1.304265
H	-0.424242	-0.451334	-0.836583
H	2.429665	-2.091946	0.649159
H	1.892132	-2.865729	-0.831885
H	-3.297218	-2.170705	1.827259
H	1.546103	1.129617	-0.726527
H	1.745976	0.270412	0.796733
H	-1.620005	-3.825964	2.554993
H	-1.360220	1.076105	2.153581
H	-1.635329	2.920613	-1.711220
H	0.540347	2.529379	2.707719
H	0.277962	4.367622	-1.150358
H	1.372614	4.177293	1.060691
H	-5.919257	2.432654	-1.629605
H	-7.428223	1.715482	-2.077831

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	1.732666
F2	C23	1.355293
F3	C23	1.353716
F4	C27	1.327622
F5	C27	1.332378
F6	C27	1.331286
O7	C20	1.402896
O7	C16	1.406957
O8	C31	1.220676
N9	C13	1.415017
N9	N10	1.330366
N9	C17	1.353459
N10	C24	1.307749
N11	C24	1.347043
N11	C17	1.312292
N12	H44	1.007116
N12	H45	1.008038
N12	C31	1.334644
C13	C18	1.384497
C13	C15	1.384925
C14	C19	1.391881
C14	C16	1.508886
C14	C15	1.387860
C15	H32	1.081330
C16	H34	1.093242
C16	H33	1.095191
C17	C21	1.466005
C18	H35	1.081427
C18	C22	1.383681
C19	C22	1.385127
C20	C23	1.520021
C20	H37	1.096453
C20	H36	1.093552
C21	C25	1.393891
C21	C26	1.393525
C22	H38	1.081347
C23	C27	1.539644
C24	C31	1.487122
C25	H39	1.082811
C25	C28	1.386545
C26	C29	1.386691
C26	H40	1.082486
C28	H41	1.082204
C28	C30	1.388576
C29	H42	1.082282
C29	C30	1.388280
C30	H43	1.082274

Solvation input


CPCM Dielectric	-0.04305568Eh
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	-2061.57647960	Eh
Nuclear Repulsion	3366.39194835	Eh
Electronic Energy	-5427.96842795	Eh
One Electron Energy	-9529.14570783	Eh
Two Electron Energy	4101.17727988	Eh
Potential Energy	-4116.43883999	Eh
Kinetic Energy	2054.86236039	Eh
Virial Ratio	2.00326743
Dispersion correction	-0.026317191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.29305	33.40775	1.11470
y	9.11416	-7.21575	1.89841
z	5.26311	-4.21973	1.04338
μ [Debye]			6.19239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.5764796	Eh
Final Single Point Energy	-2061.60279679
CPCM Dielectric	-0.04305568	Eh
Nuclear Repulsion	3366.39194835	Eh
Dispersion correction	-0.026317191	Eh

Report data

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