flupoxam_CONF106_octanol

Title:	flupoxam_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371903
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_CONF106_octanol
Cl	1.317565	-4.506557	-0.360801
F	4.007764	0.221450	2.054848
F	5.580706	0.500355	0.577954
F	2.233996	1.484914	0.570916
F	3.516686	1.477745	-1.166243
F	4.057542	2.616193	0.579565
O	2.563467	-1.258050	-0.171951
O	-6.503122	1.885775	0.919613
N	-2.775120	-0.282248	0.008761
N	-3.997895	-0.574956	0.444670
N	-3.829846	1.613538	0.039835
N	-6.653081	-0.359003	1.185614
C	-1.791202	-1.295776	-0.063695
C	0.447689	-2.055572	0.406129
C	-0.537224	-1.079667	0.481531
C	1.815697	-1.744128	0.931350
C	-2.682591	1.045212	-0.246269
C	-2.100678	-2.503138	-0.669205
C	0.129305	-3.257409	-0.220787
C	3.928027	-1.067377	0.045977
C	-1.516313	1.744497	-0.788430
C	-1.135697	-3.491859	-0.738215
C	4.256783	0.259200	0.721547
C	-4.596433	0.589352	0.450940
C	-1.205489	3.007351	-0.287524
C	-0.752679	1.207130	-1.824303
C	3.498563	1.482182	0.164772
C	-0.136317	3.718456	-0.808701
C	0.313489	1.924517	-2.342907
C	0.624253	3.179682	-1.836996
C	-6.010809	0.770733	0.875370
H	-0.312611	-0.146728	0.982694
H	1.726957	-1.002080	1.729002
H	2.294941	-2.628190	1.363799
H	-3.082441	-2.676353	-1.089238
H	4.377390	-1.869745	0.646287
H	4.415570	-1.080484	-0.930930
H	-1.368948	-4.436958	-1.209186
H	-1.797845	3.430405	0.513413
H	-0.998077	0.241407	-2.247038
H	0.101470	4.695980	-0.410089
H	0.895239	1.504859	-3.152993
H	1.455484	3.738989	-2.246314
H	-6.200778	-1.257525	1.141515
H	-7.611462	-0.325799	1.495408

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	1.729722
F2	C23	1.356881
F3	C23	1.353347
F4	C27	1.328191
F5	C27	1.331146
F6	C27	1.330598
O7	C20	1.394945
O7	C16	1.418698
O8	C31	1.219692
N9	N10	1.330742
N9	C13	1.414420
N9	C17	1.354899
N10	C24	1.309160
N11	C24	1.343734
N11	C17	1.311886
N12	H44	1.006908
N12	H45	1.007754
N12	C31	1.336064
C13	C18	1.385691
C13	C15	1.384354
C14	C16	1.498099
C14	C19	1.392410
C14	C15	1.388571
C15	H32	1.082585
C16	H34	1.094647
C16	H33	1.093050
C17	C21	1.463948
C18	H35	1.081799
C18	C22	1.383300
C19	C22	1.386697
C20	C23	1.524560
C20	H37	1.091887
C20	H36	1.098223
C21	C25	1.393671
C21	C26	1.394609
C22	H38	1.081403
C23	C27	1.542913
C24	C31	1.487783
C25	C28	1.385794
C25	H39	1.082294
C26	H40	1.082380
C26	C29	1.385752
C28	H41	1.082122
C28	C30	1.387853
C29	H42	1.082028
C29	C30	1.388510
C30	H43	1.082271

Solvation input


CPCM Dielectric	-0.04619690Eh
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	-2061.57427534	Eh
Nuclear Repulsion	3393.05299510	Eh
Electronic Energy	-5454.62727044	Eh
One Electron Energy	-9583.73926406	Eh
Two Electron Energy	4129.11199362	Eh
Potential Energy	-4116.45681666	Eh
Kinetic Energy	2054.88254133	Eh
Virial Ratio	2.00325650
Dispersion correction	-0.025675829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.85302	27.67784	1.82482
y	-1.52373	-1.55390	-3.07763
z	-5.12138	4.88933	-0.23205
μ [Debye]			9.11354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57427534	Eh
Final Single Point Energy	-2061.59995117
CPCM Dielectric	-0.0461969	Eh
Nuclear Repulsion	3393.0529951	Eh
Dispersion correction	-0.025675829	Eh

Report data

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