flupoxam_CONF386_octanol

Title:	flupoxam_CONF386_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371803
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_CONF386_octanol
Cl	2.963995	-0.585660	-1.492325
F	5.256117	-0.569967	3.741009
F	3.254726	-1.442858	3.775301
F	3.647355	-2.591505	1.388214
F	5.308399	-2.966162	2.699143
F	5.506163	-1.533237	1.103455
O	2.535011	0.019312	1.573617
O	-4.914848	0.743940	2.993014
N	-2.710160	0.613910	-0.433933
N	-3.159701	0.567538	0.818139
N	-4.826431	1.048680	-0.586089
N	-6.621231	1.105931	1.544855
C	-1.351446	0.320183	-0.700030
C	0.963062	0.571793	-0.078213
C	-0.379128	0.848260	0.135502
C	2.000433	1.110632	0.857286
C	-3.721365	0.919779	-1.281277
C	-1.002926	-0.508181	-1.754046
C	1.302952	-0.238706	-1.159781
C	3.672659	0.356559	2.306717
C	-3.614255	1.105775	-2.729282
C	0.334704	-0.774339	-1.992327
C	4.194846	-0.901217	2.967986
C	-4.432892	0.831655	0.683181
C	-4.599404	0.557572	-3.548032
C	-2.579091	1.847528	-3.296306
C	4.666624	-2.019858	2.016078
C	-4.539936	0.735139	-4.921299
C	-2.527563	2.025101	-4.669837
C	-3.503336	1.466504	-5.484721
C	-5.341822	0.889437	1.858604
H	-0.664255	1.480169	0.966972
H	2.787293	1.634104	0.299869
H	1.548987	1.841104	1.538359
H	-1.755444	-0.957052	-2.387442
H	4.458926	0.792229	1.676564
H	3.455672	1.084284	3.102255
H	0.613958	-1.414143	-2.817840
H	-5.406638	-0.016121	-3.111107
H	-1.821984	2.303554	-2.671189
H	-5.304430	0.299748	-5.551423
H	-1.725141	2.607044	-5.103788
H	-3.457993	1.605179	-6.557204
H	-6.916782	1.227412	0.589861
H	-7.315839	1.171471	2.271837

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	1.729169
F2	C23	1.354100
F3	C23	1.352390
F4	C27	1.326613
F5	C27	1.331895
F6	C27	1.332106
O7	C20	1.394781
O7	C16	1.410632
O8	C31	1.220804
N9	C13	1.415340
N9	C17	1.354283
N9	N10	1.331136
N10	C24	1.307282
N11	C17	1.311897
N11	C24	1.346484
N12	H44	1.007036
N12	H45	1.007610
N12	C31	1.334989
C13	C15	1.386500
C13	C18	1.385136
C14	C19	1.393637
C14	C16	1.497212
C14	C15	1.386933
C15	H32	1.082566
C16	H34	1.096017
C16	H33	1.097217
C17	C21	1.463826
C18	C22	1.384511
C18	H35	1.081184
C19	C22	1.384753
C20	H36	1.097778
C20	H37	1.099794
C20	C23	1.513921
C21	C26	1.394015
C21	C25	1.393340
C22	H38	1.081112
C23	C27	1.542745
C24	C31	1.486981
C25	C28	1.385976
C25	H39	1.082430
C26	C29	1.385920
C26	H40	1.082563
C28	H41	1.082161
C28	C30	1.388121
C29	H42	1.082059
C29	C30	1.388596
C30	H43	1.082362

Solvation input


CPCM Dielectric	-0.04665018Eh
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	-2061.57622816	Eh
Nuclear Repulsion	3221.51353674	Eh
Electronic Energy	-5283.08976490	Eh
One Electron Energy	-9241.44617316	Eh
Two Electron Energy	3958.35640825	Eh
Potential Energy	-4116.46168956	Eh
Kinetic Energy	2054.88546140	Eh
Virial Ratio	2.00325603
Dispersion correction	-0.022392114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.46612	44.79890	-0.66723
y	22.24022	-20.37306	1.86716
z	-26.55216	23.01674	-3.53543
μ [Debye]			10.30314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57622816	Eh
Final Single Point Energy	-2061.59862027
CPCM Dielectric	-0.04665018	Eh
Nuclear Repulsion	3221.51353674	Eh
Dispersion correction	-0.022392114	Eh

Report data

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