ethalfluralin_CONF19_octanol

Title:	ethalfluralin_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378428
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_CONF19_octanol
F	4.037074	-0.444977	1.141459
F	3.873007	1.526982	0.296744
F	4.186010	-0.169095	-0.985808
O	-1.199537	-2.556392	1.538377
O	-1.629211	1.631932	-2.148626
O	-0.017377	-3.574633	0.074964
O	-0.413693	3.101100	-1.187651
N	-2.111800	-0.467055	-0.257915
N	-0.422150	-2.576467	0.619008
N	-0.779223	1.962973	-1.357128
C	-0.751920	-0.279195	-0.270887
C	-3.020858	0.569335	0.211232
C	-2.693524	-1.457578	-1.165278
C	0.117715	-1.301212	0.154447
C	-0.091835	0.909008	-0.630406
C	2.062139	0.066848	-0.016348
C	1.483852	-1.167190	0.248211
C	1.269149	1.105152	-0.458331
C	-2.451909	1.439662	1.298940
C	-3.814312	-2.291279	-0.570496
C	3.542458	0.247186	0.111884
C	-1.930617	0.756211	2.526937
C	-2.502102	2.765072	1.192368
H	-3.879193	0.043135	0.639843
H	-3.418863	1.180100	-0.606081
H	-3.065268	-0.936744	-2.056023
H	-1.900172	-2.113703	-1.524659
H	2.082489	-2.004704	0.585099
H	1.704964	2.057130	-0.728566
H	-3.505477	-2.816599	0.332285
H	-4.698565	-1.699164	-0.334958
H	-4.121118	-3.038250	-1.303300
H	-2.664348	0.047987	2.919588
H	-1.017049	0.188989	2.339767
H	-1.704669	1.479487	3.309815
H	-2.898981	3.256132	0.311990
H	-2.154424	3.409898	1.990286

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	1.335575
F2	C21	1.334659
F3	C21	1.338797
O4	N9	1.204148
O5	N10	1.207699
O6	N9	1.206715
O7	N10	1.207339
N8	C13	1.463846
N8	C12	1.456224
N8	C11	1.372856
N9	C14	1.460666
N10	C15	1.453090
C11	C14	1.407726
C11	C15	1.405985
C12	C19	1.504753
C12	H25	1.095191
C12	H24	1.094227
C13	C20	1.518219
C13	H27	1.090441
C13	H26	1.096763
C14	C17	1.375894
C15	C18	1.385770
C16	C18	1.379223
C16	C21	1.496766
C16	C17	1.388257
C17	H28	1.083185
C18	H29	1.081307
C19	C22	1.498942
C19	C23	1.330635
C20	H30	1.089199
C20	H31	1.089946
C20	H32	1.090457
C22	H33	1.092757
C22	H35	1.089531
C22	H34	1.091504
C23	H36	1.083383
C23	H37	1.083215

Solvation input


CPCM Dielectric	-0.02312389Eh
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	-1268.43732654	Eh
Nuclear Repulsion	2160.72017933	Eh
Electronic Energy	-3429.15750587	Eh
One Electron Energy	-6032.50741842	Eh
Two Electron Energy	2603.34991255	Eh
Potential Energy	-2532.16249319	Eh
Kinetic Energy	1263.72516665	Eh
Virial Ratio	2.00372879
Dispersion correction	-0.022786879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.40387	39.89250	-0.51138
y	-1.61151	1.38879	-0.22273
z	4.91727	-4.68960	0.22766
μ [Debye]			1.53130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1268.43732654	Eh
Final Single Point Energy	-1268.46011342
CPCM Dielectric	-0.02312389	Eh
Nuclear Repulsion	2160.72017933	Eh
Dispersion correction	-0.022786879	Eh

Report data

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