flupoxam_CONF403_octanol

Title:	flupoxam_CONF403_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371797
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_CONF403_octanol
Cl	1.243879	-4.590281	-0.022775
F	2.693798	1.956782	0.895966
F	4.788095	1.522157	1.354096
F	4.844609	-0.348756	-0.607579
F	4.221238	1.602899	-1.278986
F	2.777755	0.021953	-1.085185
O	1.909911	-0.544122	1.598859
O	-6.526467	1.890298	0.586911
N	-2.719139	-0.235543	-0.068312
N	-3.973193	-0.544962	0.255161
N	-3.784055	1.656243	-0.053115
N	-6.677870	-0.359333	0.807245
C	-1.738759	-1.257739	-0.089567
C	0.439507	-2.069061	0.537349
C	-0.511137	-1.055850	0.522322
C	1.780922	-1.881814	1.187739
C	-2.614425	1.101081	-0.264182
C	-2.051580	-2.467282	-0.688129
C	0.104068	-3.285907	-0.050854
C	3.206153	-0.112749	1.894065
C	-1.412640	1.833205	-0.667734
C	-1.121556	-3.490522	-0.660680
C	3.626243	0.977170	0.919492
C	-4.576767	0.616196	0.254941
C	-1.130942	3.042507	-0.034902
C	-0.588159	1.383883	-1.697188
C	3.867617	0.553749	-0.540956
C	-0.024657	3.784923	-0.415271
C	0.511540	2.136565	-2.079864
C	0.799594	3.332555	-1.436516
C	-6.022367	0.779605	0.566240
H	-0.298444	-0.113263	1.006103
H	1.873672	-2.558875	2.046871
H	2.570767	-2.163841	0.482804
H	-3.009037	-2.619368	-1.167073
H	3.224612	0.331846	2.894799
H	3.942094	-0.922229	1.889863
H	-1.353458	-4.442814	-1.117561
H	-1.774150	3.397857	0.759815
H	-0.812366	0.461918	-2.218693
H	0.192331	4.718413	0.087405
H	1.138780	1.792244	-2.891145
H	1.660400	3.915786	-1.736874
H	-6.218557	-1.254815	0.775963
H	-7.661319	-0.338968	1.026605

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	1.732440
F2	C23	1.352644
F3	C23	1.354914
F4	C27	1.331716
F5	C27	1.330583
F6	C27	1.329207
O7	C20	1.397667
O7	C16	1.405375
O8	C31	1.219911
N9	N10	1.331550
N9	C13	1.416503
N9	C17	1.354952
N10	C24	1.308659
N11	C17	1.311788
N11	C24	1.343499
N12	H44	1.006894
N12	H45	1.007822
N12	C31	1.336019
C13	C18	1.385326
C13	C15	1.386443
C14	C16	1.502486
C14	C19	1.392557
C14	C15	1.389441
C15	H32	1.080626
C16	H33	1.097780
C16	H34	1.095595
C17	C21	1.463949
C18	H35	1.081315
C18	C22	1.383011
C19	C22	1.384164
C20	H36	1.095205
C20	H37	1.094022
C20	C23	1.521247
C21	C25	1.393643
C21	C26	1.393354
C22	H38	1.081378
C23	C27	1.539628
C24	C31	1.487740
C25	C28	1.385543
C25	H39	1.082389
C26	H40	1.082708
C26	C29	1.386474
C28	H41	1.082206
C28	C30	1.388153
C29	H42	1.081741
C29	C30	1.388259
C30	H43	1.082294

Solvation input


CPCM Dielectric	-0.04614207Eh
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	-2061.57437672	Eh
Nuclear Repulsion	3410.37061597	Eh
Electronic Energy	-5471.94499269	Eh
One Electron Energy	-9618.47531928	Eh
Two Electron Energy	4146.53032659	Eh
Potential Energy	-4116.44086470	Eh
Kinetic Energy	2054.86648798	Eh
Virial Ratio	2.00326439
Dispersion correction	-0.025748512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.87429	28.10416	2.22987
y	1.91213	-5.04567	-3.13354
z	2.42233	-2.00142	0.42090
μ [Debye]			9.83401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57437672	Eh
Final Single Point Energy	-2061.60012523
CPCM Dielectric	-0.04614207	Eh
Nuclear Repulsion	3410.37061597	Eh
Dispersion correction	-0.025748512	Eh

Report data

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