flupoxam_CONF512_octanol

Title:	flupoxam_CONF512_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371767
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_CONF512_octanol
Cl	1.671855	-3.155164	2.064721
F	5.263498	0.130572	-0.359658
F	4.603601	-1.890226	-0.821903
F	4.202340	0.980132	-2.777409
F	3.673351	-1.059579	-3.235461
F	5.732906	-0.530162	-2.896081
O	2.991629	-0.572965	0.903835
O	-5.295261	-0.252288	-3.195074
N	-2.752402	0.130342	-0.023464
N	-3.433761	-0.275394	-1.093169
N	-4.225284	1.680657	-0.364577
N	-6.168531	1.660885	-2.350087
C	-1.673827	-0.648305	0.460030
C	0.591623	-0.796833	1.274352
C	-0.463300	-0.047810	0.769940
C	1.883375	-0.114551	1.640644
C	-3.242053	1.312329	0.421509
C	-1.840777	-2.015786	0.601778
C	0.405889	-2.170425	1.420407
C	2.941494	-0.256470	-0.456573
C	-2.777500	2.066134	1.586900
C	-0.790081	-2.780124	1.077560
C	4.314153	-0.581742	-1.009523
C	-4.305799	0.683852	-1.265401
C	-2.478868	1.442882	2.797379
C	-2.674822	3.451915	1.480029
C	4.484110	-0.292996	-2.511042
C	-2.066045	2.201696	3.881262
C	-2.258018	4.204533	2.566265
C	-1.949548	3.580691	3.767260
C	-5.301979	0.645576	-2.368374
H	-0.326762	1.015884	0.620088
H	1.760422	0.968881	1.522272
H	2.122751	-0.299559	2.689544
H	-2.781602	-2.486886	0.351048
H	2.183140	-0.836716	-0.996288
H	2.722326	0.806078	-0.621730
H	-0.913708	-3.848078	1.194334
H	-2.584779	0.371317	2.906942
H	-2.912540	3.938486	0.542791
H	-1.840342	1.713475	4.820168
H	-2.172621	5.279163	2.472388
H	-1.622828	4.168615	4.615150
H	-6.126948	2.374917	-1.641167
H	-6.883673	1.728084	-3.056806

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	1.728445
F2	C23	1.353134
F3	C23	1.353186
F4	C27	1.330865
F5	C27	1.330324
F6	C27	1.328154
O7	C16	1.407572
O7	C20	1.397638
O8	C31	1.220507
N9	C13	1.415409
N9	C17	1.354567
N9	N10	1.331593
N10	C24	1.307772
N11	C24	1.345952
N11	C17	1.311617
N12	C31	1.334953
N12	H44	1.007044
N12	H45	1.007668
C13	C15	1.386367
C13	C18	1.384908
C14	C19	1.393766
C14	C15	1.388643
C14	C16	1.506088
C15	H32	1.082840
C16	H34	1.091659
C16	H33	1.096793
C17	C21	1.463615
C18	H35	1.081643
C18	C22	1.383670
C19	C22	1.385504
C20	H37	1.097415
C20	C23	1.515173
C20	H36	1.096849
C21	C26	1.393683
C21	C25	1.393874
C22	H38	1.081409
C23	C27	1.538447
C24	C31	1.486738
C25	H39	1.082346
C25	C28	1.386010
C26	H40	1.082440
C26	C29	1.385665
C28	C30	1.388595
C28	H41	1.082056
C29	H42	1.082098
C29	C30	1.388064
C30	H43	1.082274

Solvation input


CPCM Dielectric	-0.04736120Eh
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	-2061.57593896	Eh
Nuclear Repulsion	3245.28034539	Eh
Electronic Energy	-5306.85628435	Eh
One Electron Energy	-9287.61782993	Eh
Two Electron Energy	3980.76154557	Eh
Potential Energy	-4116.46373531	Eh
Kinetic Energy	2054.88779635	Eh
Virial Ratio	2.00325475
Dispersion correction	-0.022810516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.45649	41.43546	-1.02103
y	20.27636	-17.70072	2.57564
z	20.98043	-18.42467	2.55576
μ [Debye]			9.58103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57593896	Eh
Final Single Point Energy	-2061.59874948
CPCM Dielectric	-0.0473612	Eh
Nuclear Repulsion	3245.28034539	Eh
Dispersion correction	-0.022810516	Eh

Report data

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