ethalfluralin_CONF2_water

Title:	ethalfluralin_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378419
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_CONF2_water
F	4.050984	0.518634	1.173876
F	4.049869	1.032445	-0.910999
F	4.253149	-1.022582	-0.308751
O	0.195844	-3.589262	0.805047
O	-1.500295	1.545161	-2.163906
O	-1.199721	-2.375332	1.873608
O	-0.541305	2.996914	-0.921194
N	-2.053481	-0.564065	-0.170213
N	-0.324951	-2.528438	1.055686
N	-0.764839	1.858335	-1.258120
C	-0.705794	-0.371099	-0.147464
C	-3.036842	0.478705	0.069615
C	-2.611979	-1.806645	-0.705897
C	0.179794	-1.348641	0.363936
C	-0.046398	0.796905	-0.576226
C	2.136367	-0.043634	-0.071672
C	1.552967	-1.224539	0.359604
C	1.321267	0.984666	-0.503563
C	-2.694095	1.510552	1.113988
C	-3.333266	-1.598057	-2.028791
C	3.622661	0.122351	-0.031652
C	-3.462277	2.786815	0.959847
C	-1.847659	1.309077	2.119844
H	-3.939072	-0.038367	0.414281
H	-3.344443	0.984101	-0.850145
H	-1.813095	-2.523542	-0.885414
H	-3.292577	-2.246750	0.026621
H	2.158679	-2.030002	0.754445
H	1.744039	1.917682	-0.851317
H	-3.683922	-2.563029	-2.395322
H	-4.203505	-0.949618	-1.934819
H	-2.665550	-1.175378	-2.779524
H	-3.232333	3.278472	0.011850
H	-4.537878	2.593172	0.953682
H	-3.250164	3.484401	1.768156
H	-1.310745	0.382149	2.270293
H	-1.675130	2.083562	2.856468

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	1.339328
F2	C21	1.335675
F3	C21	1.336103
O4	N9	1.208054
O5	N10	1.208065
O6	N9	1.207336
O7	N10	1.208242
N8	C12	1.453233
N8	C13	1.463859
N8	C11	1.361622
N9	C14	1.457809
N10	C15	1.451816
C11	C14	1.414703
C11	C15	1.408145
C12	C19	1.507614
C12	H25	1.093619
C12	H24	1.095526
C13	H26	1.088294
C13	H27	1.092469
C13	C20	1.521122
C14	C17	1.378776
C15	C18	1.382404
C16	C21	1.496069
C16	C17	1.385962
C16	C18	1.381419
C17	H28	1.082385
C18	H29	1.081752
C19	C23	1.329960
C19	C22	1.497568
C20	H32	1.090001
C20	H31	1.089321
C20	H30	1.090172
C22	H34	1.092910
C22	H33	1.092382
C22	H35	1.088569
C23	H37	1.082686
C23	H36	1.081715

Solvation input


CPCM Dielectric	-0.02820551Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1268.42941530	Eh
Nuclear Repulsion	2150.79523624	Eh
Electronic Energy	-3419.22465154	Eh
One Electron Energy	-6012.74530647	Eh
Two Electron Energy	2593.52065494	Eh
Potential Energy	-2532.14216357	Eh
Kinetic Energy	1263.71274827	Eh
Virial Ratio	2.00373239
Dispersion correction	-0.022042498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.55644	41.53642	-1.02002
y	2.71982	-2.79738	-0.07756
z	-0.49875	0.15189	-0.34686
μ [Debye]			2.74557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1268.4294153	Eh
Final Single Point Energy	-1268.45145779
CPCM Dielectric	-0.02820551	Eh
Nuclear Repulsion	2150.79523624	Eh
Dispersion correction	-0.022042498	Eh

Report data

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