flupoxam_CONF124_octanol

Title:	flupoxam_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371896
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_CONF124_octanol
Cl	1.262989	-3.839498	1.762040
F	5.110770	-1.143556	-0.487633
F	5.527715	-0.095925	-2.354693
F	4.024160	2.078264	-1.298875
F	5.875331	1.529577	-0.343291
F	3.998561	1.024296	0.579499
O	2.245109	-0.558999	-1.022868
O	-3.718325	1.086253	-4.122179
N	-2.559169	0.106778	-0.342047
N	-2.718474	0.216898	-1.658261
N	-4.133360	1.572518	-0.586205
N	-5.169720	2.437595	-3.022761
C	-1.642575	-0.837287	0.182775
C	0.598635	-1.711390	0.234029
C	-0.326255	-0.794761	-0.246132
C	2.037221	-1.684257	-0.204432
C	-3.409967	0.935789	0.304477
C	-2.075070	-1.785351	1.093146
C	0.151564	-2.660759	1.150290
C	3.293006	-0.629109	-1.938912
C	-3.494986	1.112473	1.754289
C	-1.163001	-2.703608	1.582941
C	4.631288	-0.209595	-1.346964
C	-3.673612	1.104569	-1.762162
C	-4.752110	1.238378	2.342236
C	-2.350502	1.194293	2.546620
C	4.628753	1.131055	-0.585136
C	-4.863192	1.425007	3.710963
C	-2.468155	1.386402	3.914033
C	-3.722557	1.495839	4.499290
C	-4.184878	1.538874	-3.088850
H	-0.024716	-0.037070	-0.955371
H	2.686009	-1.660138	0.677868
H	2.269753	-2.609087	-0.747649
H	-3.107578	-1.823987	1.412929
H	3.415668	-1.633952	-2.364148
H	3.053608	0.044596	-2.763895
H	-1.482698	-3.456707	2.290060
H	-5.642033	1.179997	1.728884
H	-1.366027	1.130485	2.101157
H	-5.842662	1.513692	4.162403
H	-1.576133	1.456588	4.522501
H	-3.810590	1.641341	5.568201
H	-5.513426	2.776899	-2.138903
H	-5.586477	2.795164	-3.867732

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	1.731742
F2	C23	1.356700
F3	C23	1.353521
F4	C27	1.331225
F5	C27	1.330889
F6	C27	1.328501
O7	C20	1.393607
O7	C16	1.406862
O8	C31	1.220781
N9	C17	1.352446
N9	N10	1.330385
N9	C13	1.416630
N10	C24	1.308069
N11	C17	1.312264
N11	C24	1.346558
N12	C31	1.334909
N12	H45	1.007729
N12	H44	1.007207
C13	C18	1.383710
C13	C15	1.385088
C14	C19	1.393093
C14	C15	1.387871
C14	C16	1.504166
C15	H32	1.080760
C16	H34	1.097482
C16	H33	1.095427
C17	C21	1.463011
C18	H35	1.081585
C18	C22	1.383823
C19	C22	1.384595
C20	H37	1.091690
C20	C23	1.522299
C20	H36	1.097990
C21	C25	1.393519
C21	C26	1.394391
C22	H38	1.081379
C23	C27	1.541989
C24	C31	1.486645
C25	C28	1.385851
C25	H39	1.082392
C26	C29	1.385845
C26	H40	1.082451
C28	C30	1.388353
C28	H41	1.082139
C29	H42	1.082064
C29	C30	1.388534
C30	H43	1.082355

Solvation input


CPCM Dielectric	-0.04280896Eh
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	-2061.57682648	Eh
Nuclear Repulsion	3233.90217791	Eh
Electronic Energy	-5295.47900439	Eh
One Electron Energy	-9265.65862985	Eh
Two Electron Energy	3970.17962546	Eh
Potential Energy	-4116.45143933	Eh
Kinetic Energy	2054.87461285	Eh
Virial Ratio	2.00326162
Dispersion correction	-0.022433867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.45804	44.30883	-1.14921
y	3.38203	-3.53119	-0.14916
z	10.06825	-7.62412	2.44413
μ [Debye]			6.87541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57682648	Eh
Final Single Point Energy	-2061.59926035
CPCM Dielectric	-0.04280896	Eh
Nuclear Repulsion	3233.90217791	Eh
Dispersion correction	-0.022433867	Eh

Report data

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