flupoxam_CONF191_octanol

Title:	flupoxam_CONF191_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371866
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_CONF191_octanol
Cl	1.393188	-4.567190	-1.138057
F	5.298475	0.316611	1.219372
F	4.854696	1.730864	-0.384565
F	4.475335	2.814697	1.992591
F	3.205819	1.213530	2.654833
F	2.570243	2.490111	1.036455
O	2.818209	-0.880980	0.851536
O	-0.950476	4.257144	-1.469544
N	-1.799758	0.355781	-0.666077
N	-1.235418	1.518526	-0.985306
N	-3.393306	1.811718	-0.491585
N	-3.155506	4.536483	-1.017524
C	-1.044538	-0.837707	-0.767571
C	0.991334	-2.029164	-0.283217
C	0.203243	-0.892246	-0.166499
C	2.348067	-2.113047	0.372728
C	-3.105468	0.538451	-0.358025
C	-1.544303	-1.912189	-1.483823
C	0.467892	-3.109568	-0.990059
C	3.393238	-0.058264	-0.125656
C	-4.043153	-0.498005	0.075000
C	-0.782802	-3.062554	-1.582462
C	4.295018	0.944562	0.564342
C	-2.225695	2.364610	-0.870692
C	-3.670754	-1.487060	0.984234
C	-5.349471	-0.463085	-0.409879
C	3.619815	1.882120	1.584007
C	-4.595244	-2.436129	1.390629
C	-6.267931	-1.417755	-0.003233
C	-5.891978	-2.406844	0.895383
C	-2.041228	3.813054	-1.148369
H	0.557505	-0.039549	0.398272
H	2.290111	-2.780167	1.236816
H	3.073093	-2.554337	-0.321449
H	-2.507735	-1.860111	-1.972179
H	4.020649	-0.631655	-0.820778
H	2.648711	0.475213	-0.727212
H	-1.158514	-3.913367	-2.134022
H	-2.669897	-1.510005	1.395711
H	-5.642395	0.306356	-1.112628
H	-4.302558	-3.197466	2.101688
H	-7.278033	-1.389009	-0.390515
H	-6.609983	-3.151815	1.213255
H	-4.027128	4.112918	-0.743123
H	-3.136827	5.530516	-1.182054

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	1.732841
F2	C23	1.352891
F3	C23	1.353490
F4	C27	1.329870
F5	C27	1.328561
F6	C27	1.330815
O7	C20	1.400866
O7	C16	1.402954
O8	C31	1.220700
N9	C17	1.353936
N9	N10	1.331301
N9	C13	1.416006
N10	C24	1.307533
N11	C24	1.346376
N11	C17	1.312211
N12	H45	1.007730
N12	C31	1.334948
N12	H44	1.007188
C13	C15	1.386081
C13	C18	1.384664
C14	C15	1.388270
C14	C16	1.509313
C14	C19	1.393158
C15	H32	1.082386
C16	H34	1.096486
C16	H33	1.093186
C17	C21	1.463217
C18	H35	1.081390
C18	C22	1.383095
C19	C22	1.384697
C20	H37	1.095805
C20	C23	1.514914
C20	H36	1.098006
C21	C26	1.393841
C21	C25	1.394137
C22	H38	1.081324
C23	C27	1.540984
C24	C31	1.486312
C25	H39	1.082384
C25	C28	1.385847
C26	H40	1.082451
C26	C29	1.385758
C28	C30	1.388397
C28	H41	1.082083
C29	C30	1.388218
C29	H42	1.082183
C30	H43	1.082384

Solvation input


CPCM Dielectric	-0.04441121Eh
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	-2061.57696588	Eh
Nuclear Repulsion	3282.85725491	Eh
Electronic Energy	-5344.43422079	Eh
One Electron Energy	-9363.82028695	Eh
Two Electron Energy	4019.38606617	Eh
Potential Energy	-4116.44380232	Eh
Kinetic Energy	2054.86683644	Eh
Virial Ratio	2.00326548
Dispersion correction	-0.022780482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.08484	41.13388	-2.95095
y	-11.67381	8.97584	-2.69797
z	-7.38217	7.18106	-0.20111
μ [Debye]			10.17596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57696588	Eh
Final Single Point Energy	-2061.59974636
CPCM Dielectric	-0.04441121	Eh
Nuclear Repulsion	3282.85725491	Eh
Dispersion correction	-0.022780482	Eh

Report data

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