flupoxam_CONF256_octanol

Title:	flupoxam_CONF256_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/295263
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF256_octanol
Cl	1.215379	-3.858474	2.078226
F	3.698908	1.114240	-2.007485
F	3.527941	2.223210	-0.133305
F	4.835444	-0.957701	-0.730839
F	4.505598	-0.034763	1.191354
F	5.799146	0.904947	-0.249653
O	1.953710	-0.836057	-1.070024
O	-6.672131	1.247059	-1.802789
N	-2.909682	-0.233979	-0.040566
N	-4.127545	-0.703986	-0.295478
N	-3.989135	1.440467	-0.900814
N	-6.790949	-0.867309	-1.002183
C	-1.910338	-1.095216	0.471122
C	0.343067	-1.941207	0.378736
C	-0.658998	-1.120801	-0.123050
C	1.725930	-1.938671	-0.227218
C	-2.836006	1.069938	-0.397561
C	-2.208927	-1.909198	1.550902
C	0.022363	-2.770384	1.450481
C	2.099105	0.400977	-0.423260
C	-1.675716	1.943685	-0.208968
C	-1.234939	-2.764704	2.032720
C	3.479382	0.983669	-0.679196
C	-4.742257	0.329909	-0.811920
C	-0.987711	1.979028	1.003220
C	-1.293460	2.793087	-1.244749
C	4.677187	0.205245	-0.107486
C	0.072126	2.855976	1.172274
C	-0.225426	3.660321	-1.072994
C	0.458257	3.694368	0.134915
C	-6.161872	0.283679	-1.255613
H	-0.466046	-0.502824	-0.989611
H	2.473583	-1.987529	0.571859
H	1.865414	-2.830507	-0.843442
H	-3.185499	-1.881066	2.014924
H	1.376755	1.116089	-0.830022
H	1.925430	0.344770	0.655141
H	-1.453178	-3.414520	2.869105
H	-1.288973	1.340790	1.824186
H	-1.828314	2.771271	-2.185567
H	0.596692	2.884799	2.118302
H	0.071469	4.311522	-1.884722
H	1.286769	4.377393	0.269386
H	-6.332273	-1.636218	-0.541413
H	-7.754630	-0.984632	-1.272621

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	1.732423
F2	C23	1.352624
F3	C23	1.355292
F4	C27	1.328931
F5	C27	1.331928
F6	C27	1.329882
O7	C16	1.406401
O7	C20	1.403459
O8	C31	1.219781
N9	C13	1.415006
N9	C17	1.353910
N9	N10	1.330067
N10	C24	1.309016
N11	C24	1.344780
N11	C17	1.311588
N12	C31	1.335941
N12	H45	1.007761
N12	H44	1.006933
C13	C15	1.385477
C13	C18	1.384791
C14	C16	1.509800
C14	C19	1.392488
C14	C15	1.388881
C15	H32	1.081690
C16	H33	1.095398
C16	H34	1.092959
C17	C21	1.464675
C18	C22	1.383001
C18	H35	1.081573
C19	C22	1.385584
C20	C23	1.519933
C20	H36	1.094820
C20	H37	1.093742
C21	C25	1.394274
C21	C26	1.392999
C22	H38	1.081401
C23	C27	1.538679
C24	C31	1.488055
C25	C28	1.385955
C25	H39	1.082632
C26	C29	1.386467
C26	H40	1.082443
C28	C30	1.388565
C28	H41	1.082113
C29	C30	1.388390
C29	H42	1.082179
C30	H43	1.082145

Solvation input


CPCM Dielectric	-0.04598460Eh
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	-2061.57495310	Eh
Nuclear Repulsion	3372.80191823	Eh
Electronic Energy	-5434.37687134	Eh
One Electron Energy	-9541.69905216	Eh
Two Electron Energy	4107.32218082	Eh
Potential Energy	-4116.44551199	Eh
Kinetic Energy	2054.87055889	Eh
Virial Ratio	2.00326268
Dispersion correction	-0.026643267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.40800	35.29357	0.88556
y	5.67754	-7.64367	-1.96613
z	0.90377	1.20611	2.10988
μ [Debye]			7.66827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.5749531	Eh
CPCM Dielectric	-0.0459846	Eh
Nuclear Repulsion	3372.80191823	Eh
Dispersion correction	-0.026643267	Eh

Report data

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