flupoxam_CONF72_octanol

Title:	flupoxam_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371752
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_CONF72_octanol
Cl	1.677758	-4.097743	-1.605269
F	4.484363	-0.503977	2.667646
F	4.749784	0.346691	0.674162
F	3.633806	2.102061	2.251546
F	2.140205	0.729854	2.965672
F	2.116609	1.366762	0.907265
O	2.176430	-1.801150	1.792236
O	-4.996387	0.393431	2.804744
N	-2.231548	0.077006	-0.172201
N	-3.016906	-0.098065	0.888202
N	-3.553248	1.792024	-0.173819
N	-5.587036	2.265469	1.670337
C	-1.284111	-0.916289	-0.518018
C	0.494978	-2.397507	0.161594
C	-0.425431	-1.394597	0.453434
C	1.403849	-2.862097	1.271406
C	-2.550852	1.229303	-0.806116
C	-1.244945	-1.418830	-1.810506
C	0.539820	-2.874940	-1.144357
C	3.144485	-1.327355	0.900983
C	-1.871195	1.780607	-1.978750
C	-0.321380	-2.396642	-2.123518
C	3.830331	-0.139532	1.540189
C	-3.796370	0.951390	0.849806
C	-2.635854	2.359062	-2.989984
C	-0.480540	1.779765	-2.079104
C	2.907886	1.034374	1.927828
C	-2.016272	2.913154	-4.098741
C	0.133053	2.341281	-3.187449
C	-0.631781	2.902739	-4.201065
C	-4.850613	1.171034	1.875111
H	-0.473884	-0.991974	1.457971
H	0.800895	-3.228095	2.103536
H	2.045288	-3.687000	0.949427
H	-1.931652	-1.066429	-2.568256
H	3.910265	-2.085083	0.684454
H	2.719159	-1.012949	-0.059524
H	-0.278995	-2.792893	-3.128656
H	-3.715515	2.366198	-2.912727
H	0.129615	1.367464	-1.285738
H	-2.616648	3.352564	-4.884583
H	1.212949	2.345884	-3.255692
H	-0.148992	3.337558	-5.066679
H	-5.413659	2.877981	0.889900
H	-6.322302	2.507454	2.315654

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	1.732798
F2	C23	1.353417
F3	C23	1.353444
F4	C27	1.331055
F5	C27	1.326343
F6	C27	1.333473
O7	C20	1.398551
O7	C16	1.412003
O8	C31	1.220710
N9	C17	1.353363
N9	C13	1.415578
N9	N10	1.331124
N10	C24	1.307820
N11	C17	1.311965
N11	C24	1.346693
N12	H44	1.007131
N12	H45	1.007773
N12	C31	1.334930
C13	C15	1.381966
C13	C18	1.387302
C14	C19	1.391208
C14	C16	1.507837
C14	C15	1.392175
C15	H32	1.083304
C16	H34	1.093426
C16	H33	1.090848
C17	C21	1.463195
C18	C22	1.380965
C18	H35	1.081637
C19	C22	1.388953
C20	H36	1.098843
C20	H37	1.096507
C20	C23	1.513239
C21	C26	1.394271
C21	C25	1.393524
C22	H38	1.081256
C23	C27	1.542473
C24	C31	1.486917
C25	H39	1.082445
C25	C28	1.385728
C26	C29	1.385722
C26	H40	1.082456
C28	H41	1.082165
C28	C30	1.388306
C29	H42	1.082060
C29	C30	1.388389
C30	H43	1.082331

Solvation input


CPCM Dielectric	-0.04433271Eh
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	-2061.57583987	Eh
Nuclear Repulsion	3353.35017462	Eh
Electronic Energy	-5414.92601448	Eh
One Electron Energy	-9503.96483979	Eh
Two Electron Energy	4089.03882530	Eh
Potential Energy	-4116.45038074	Eh
Kinetic Energy	2054.87454088	Eh
Virial Ratio	2.00326117
Dispersion correction	-0.024084480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.88784	28.31431	0.42647
y	4.81784	-4.36636	0.45147
z	-20.71188	17.19852	-3.51335
μ [Debye]			9.06868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57583987	Eh
Final Single Point Energy	-2061.59992435
CPCM Dielectric	-0.04433271	Eh
Nuclear Repulsion	3353.35017462	Eh
Dispersion correction	-0.024084480	Eh

Report data

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