ethalfluralin_CONF3_octanol

Title:	ethalfluralin_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378425
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H14F3N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
ethalfluralin_CONF3_octanol
F	3.933458	0.303814	1.857463
F	4.365243	0.770255	-0.194637
F	4.234625	-1.282013	0.436475
O	-0.022177	-3.387506	-0.629054
O	-0.030258	3.411857	0.113271
O	-1.490947	-2.602760	0.707381
O	-0.911013	2.510884	-1.613983
N	-1.923628	0.045313	-0.468755
N	-0.519631	-2.486132	0.002301
N	-0.292798	2.458501	-0.578963
C	-0.581490	0.003944	-0.232668
C	-2.778554	1.065970	0.131588
C	-2.548734	-0.774144	-1.509065
C	0.143947	-1.190270	-0.049157
C	0.228493	1.159724	-0.170694
C	2.228469	-0.064197	0.290054
C	1.509494	-1.237051	0.165090
C	1.572584	1.146511	0.134234
C	-3.927861	0.458418	0.897438
C	-1.706898	-0.920127	-2.765275
C	3.693029	-0.073584	0.595693
C	-3.592059	-0.228011	2.182829
C	-5.173354	0.582319	0.445055
H	-3.166370	1.741054	-0.636047
H	-2.193764	1.657524	0.839621
H	-2.867002	-1.750644	-1.136188
H	-3.468320	-0.254332	-1.778427
H	1.990980	-2.198067	0.287477
H	2.115850	2.082004	0.179734
H	-0.787469	-1.487797	-2.621350
H	-2.289099	-1.453108	-3.517319
H	-1.441670	0.054405	-3.175757
H	-3.090585	0.459761	2.869544
H	-4.483372	-0.609513	2.680258
H	-2.909754	-1.064170	2.027516
H	-5.393633	1.100856	-0.480933
H	-6.020108	0.179206	0.987772

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C21	1.338768
F2	C21	1.337370
F3	C21	1.333783
O4	N9	1.207702
O5	N10	1.207064
O6	N9	1.205900
O7	N10	1.206731
N8	C12	1.460497
N8	C13	1.464415
N8	C11	1.363372
N9	C14	1.456792
N10	C15	1.457824
C11	C15	1.412707
C11	C14	1.409284
C12	H25	1.092349
C12	H24	1.093345
C12	C19	1.508825
C13	H26	1.092650
C13	H27	1.090137
C13	C20	1.519231
C14	C17	1.383043
C15	C18	1.378309
C16	C17	1.381350
C16	C21	1.496141
C16	C18	1.385741
C17	H28	1.081831
C18	H29	1.082754
C19	C23	1.330885
C19	C22	1.495385
C20	H32	1.090208
C20	H31	1.090228
C20	H30	1.090098
C22	H35	1.090332
C22	H34	1.089687
C22	H33	1.093656
C23	H36	1.083908
C23	H37	1.083529

Solvation input


CPCM Dielectric	-0.02285714Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1268.43909087	Eh
Nuclear Repulsion	2127.20793750	Eh
Electronic Energy	-3395.64702838	Eh
One Electron Energy	-5965.21244661	Eh
Two Electron Energy	2569.56541823	Eh
Potential Energy	-2532.14411793	Eh
Kinetic Energy	1263.70502706	Eh
Virial Ratio	2.00374618
Dispersion correction	-0.021517366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.40711	42.84455	-0.56256
y	-1.03079	1.06770	0.03690
z	-5.24256	5.19496	-0.04760
μ [Debye]			1.43807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1268.43909087	Eh
Final Single Point Energy	-1268.46060824
CPCM Dielectric	-0.02285714	Eh
Nuclear Repulsion	2127.2079375	Eh
Dispersion correction	-0.021517366	Eh

Report data

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