flupoxam_CONF214_octanol

Title:	flupoxam_CONF214_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371855
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_CONF214_octanol
Cl	2.696918	-2.293615	-2.715905
F	4.869941	-0.027612	3.567971
F	5.076893	-0.121592	1.403172
F	2.612961	1.629911	3.154050
F	3.117034	1.662274	1.056034
F	4.538235	2.355681	2.510605
O	2.148548	-0.933396	1.446890
O	-2.444746	3.720981	1.812786
N	-2.057928	0.465892	-0.605027
N	-1.872957	1.526088	0.178678
N	-4.052150	1.188954	-0.164629
N	-4.653935	3.411962	1.405106
C	-0.931266	-0.218465	-1.124276
C	1.266371	-1.126264	-0.739121
C	0.126804	-0.487747	-0.269201
C	2.445771	-1.395775	0.151920
C	-3.381586	0.258398	-0.803071
C	-0.880156	-0.570775	-2.462343
C	1.296506	-1.494222	-2.082284
C	3.144448	-1.098638	2.410323
C	-3.989614	-0.824703	-1.577773
C	0.241660	-1.227242	-2.937897
C	4.175465	0.023219	2.406652
C	-3.092596	1.929833	0.419933
C	-3.534109	-2.139151	-1.489433
C	-5.080775	-0.526395	-2.391847
C	3.596146	1.445467	2.276441
C	-4.157115	-3.137835	-2.221046
C	-5.696308	-1.528517	-3.124823
C	-5.233691	-2.834640	-3.043986
C	-3.359360	3.110452	1.283184
H	0.058284	-0.191216	0.767690
H	2.666485	-2.471171	0.172606
H	3.325811	-0.900404	-0.272701
H	-1.687090	-0.332234	-3.140807
H	2.651376	-1.104628	3.384054
H	3.680896	-2.050964	2.309416
H	0.296944	-1.509536	-3.980238
H	-2.708622	-2.393759	-0.837336
H	-5.441115	0.491853	-2.459994
H	-3.802407	-4.157105	-2.143266
H	-6.537257	-1.286982	-3.761577
H	-5.713819	-3.616258	-3.618388
H	-5.366549	2.866702	0.947944
H	-4.942019	4.193774	1.971949

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	1.732530
F2	C23	1.354084
F3	C23	1.356656
F4	C27	1.330740
F5	C27	1.328889
F6	C27	1.330734
O7	C16	1.406799
O7	C20	1.395466
O8	C31	1.220550
N9	C13	1.416803
N9	C17	1.354380
N9	N10	1.331324
N10	C24	1.307185
N11	C17	1.312707
N11	C24	1.345867
N12	H44	1.007037
N12	C31	1.334802
N12	H45	1.007737
C13	C15	1.386787
C13	C18	1.384615
C14	C16	1.502523
C14	C19	1.392978
C14	C15	1.388215
C15	H32	1.080633
C16	H34	1.095521
C16	H33	1.098007
C17	C21	1.463888
C18	C22	1.384042
C18	H35	1.080906
C19	C22	1.384215
C20	H37	1.097672
C20	H36	1.091471
C20	C23	1.523671
C21	C26	1.393677
C21	C25	1.393938
C22	H38	1.081305
C23	C27	1.541219
C24	C31	1.486683
C25	H39	1.082351
C25	C28	1.385916
C26	C29	1.385779
C26	H40	1.082274
C28	H41	1.082025
C28	C30	1.388587
C29	C30	1.387986
C29	H42	1.082123
C30	H43	1.082306

Solvation input


CPCM Dielectric	-0.04385798Eh
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	-2061.57593058	Eh
Nuclear Repulsion	3267.19818044	Eh
Electronic Energy	-5328.77411102	Eh
One Electron Energy	-9333.01033679	Eh
Two Electron Energy	4004.23622577	Eh
Potential Energy	-4116.43938166	Eh
Kinetic Energy	2054.86345107	Eh
Virial Ratio	2.00326663
Dispersion correction	-0.022697958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.44861	42.55794	-1.89067
y	-13.71286	10.64366	-3.06920
z	-17.05274	15.40187	-1.65087
μ [Debye]			10.07784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57593058	Eh
Final Single Point Energy	-2061.59862854
CPCM Dielectric	-0.04385798	Eh
Nuclear Repulsion	3267.19818044	Eh
Dispersion correction	-0.022697958	Eh

Report data

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