flupoxam_CONF245_octanol

Title:	flupoxam_CONF245_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371838
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_CONF245_octanol
Cl	1.151183	-3.522310	2.542147
F	4.006955	0.197401	-2.775021
F	3.869003	1.715364	-1.209069
F	4.904407	-0.016301	0.596566
F	6.111090	0.166767	-1.173452
F	4.915896	-1.598967	-0.869313
O	2.089787	0.126972	0.221542
O	-6.229340	-0.929191	-2.276967
N	-2.909194	-0.127881	-0.044455
N	-3.913559	-0.690166	-0.713688
N	-4.081243	1.534450	-0.789948
N	-6.413853	1.331103	-2.286185
C	-1.922076	-0.945741	0.558043
C	0.391210	-1.387594	1.063766
C	-0.580921	-0.608257	0.452500
C	1.849404	-1.003737	1.019784
C	-3.020111	1.221740	-0.085248
C	-2.321057	-2.081306	1.243782
C	-0.025172	-2.522993	1.753723
C	2.381688	-0.113824	-1.127251
C	-2.123137	2.189327	0.549643
C	-1.359990	-2.879393	1.838029
C	3.778955	0.387453	-1.454009
C	-4.591872	0.340972	-1.145473
C	-1.691038	2.036504	1.865955
C	-1.723164	3.304228	-0.184062
C	4.947903	-0.277804	-0.705689
C	-0.852829	2.984117	2.431923
C	-0.881973	4.246546	0.386421
C	-0.443149	4.086555	1.693489
C	-5.827351	0.177881	-1.956436
H	-0.287250	0.269381	-0.106378
H	2.181604	-0.755055	2.031413
H	2.451000	-1.858373	0.691913
H	-3.366783	-2.344992	1.322135
H	2.295696	-1.169315	-1.401533
H	1.688313	0.442032	-1.767416
H	-1.656825	-3.768863	2.376606
H	-2.017057	1.190028	2.456894
H	-2.060068	3.427448	-1.205309
H	-0.522605	2.862883	3.455195
H	-0.567775	5.105100	-0.192554
H	0.215044	4.821738	2.138028
H	-6.041089	2.216513	-1.983437
H	-7.261279	1.330990	-2.831557

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	1.733222
F2	C23	1.353948
F3	C23	1.353311
F4	C27	1.328963
F5	C27	1.330207
F6	C27	1.331641
O7	C20	1.400868
O7	C16	1.404805
O8	C31	1.220632
N9	C17	1.354785
N9	C13	1.416439
N9	N10	1.331460
N10	C24	1.307590
N11	C17	1.311637
N11	C24	1.345931
N12	H44	1.007254
N12	H45	1.007751
N12	C31	1.335155
C13	C15	1.386986
C13	C18	1.385255
C14	C15	1.387822
C14	C19	1.392317
C14	C16	1.508513
C15	H32	1.081127
C16	H34	1.095363
C16	H33	1.093432
C17	C21	1.464197
C18	H35	1.081301
C18	C22	1.383373
C19	C22	1.384149
C20	H36	1.093932
C20	H37	1.095242
C20	C23	1.520001
C21	C26	1.393307
C21	C25	1.393823
C22	H38	1.081357
C23	C27	1.539152
C24	C31	1.486832
C25	C28	1.385960
C25	H39	1.082598
C26	C29	1.386007
C26	H40	1.082420
C28	C30	1.388702
C28	H41	1.082050
C29	H42	1.082149
C29	C30	1.388017
C30	H43	1.082279

Solvation input


CPCM Dielectric	-0.04468509Eh
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	-2061.57572167	Eh
Nuclear Repulsion	3290.08533808	Eh
Electronic Energy	-5351.66105975	Eh
One Electron Energy	-9377.09855598	Eh
Two Electron Energy	4025.43749623	Eh
Potential Energy	-4116.44236877	Eh
Kinetic Energy	2054.86664710	Eh
Virial Ratio	2.00326497
Dispersion correction	-0.023557015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.79907	38.43593	0.63685
y	15.00064	-13.45070	1.54994
z	6.18303	-5.02738	1.15565
μ [Debye]			5.17393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57572167	Eh
Final Single Point Energy	-2061.59927868
CPCM Dielectric	-0.04468509	Eh
Nuclear Repulsion	3290.08533808	Eh
Dispersion correction	-0.023557015	Eh

Report data

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