ethalfluralin_CONF21_water

Title:	ethalfluralin_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378418
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_CONF21_water
F	4.036667	1.417084	-0.118867
F	4.251377	-0.595507	-0.849911
F	4.072354	-0.237847	1.257377
O	-1.124620	-2.556613	1.560854
O	-1.420057	1.764346	-2.126063
O	0.044413	-3.597447	0.103578
O	-0.548984	3.122117	-0.720114
N	-2.046962	-0.489108	-0.263966
N	-0.352725	-2.589706	0.635670
N	-0.729959	2.014804	-1.166435
C	-0.686300	-0.287861	-0.243892
C	-2.999841	0.560337	0.054505
C	-2.565737	-1.502417	-1.193596
C	0.183890	-1.320406	0.156698
C	-0.020852	0.906207	-0.553241
C	2.140986	0.028959	-0.044672
C	1.552727	-1.201710	0.214022
C	1.343678	1.093433	-0.410641
C	-2.651592	1.468106	1.205037
C	-3.669438	-2.380849	-0.634245
C	3.627269	0.161002	0.060608
C	-3.403569	2.763231	1.187129
C	-1.810720	1.151020	2.185475
H	-3.931021	0.056966	0.329411
H	-3.266982	1.159078	-0.823878
H	-2.929379	-0.987753	-2.090685
H	-1.739153	-2.124632	-1.536037
H	2.152277	-2.051066	0.518626
H	1.772532	2.057986	-0.647476
H	-3.935074	-3.126239	-1.382424
H	-3.361913	-2.907799	0.266254
H	-4.576332	-1.822409	-0.407271
H	-4.481735	2.585958	1.162654
H	-3.181920	3.368460	2.064455
H	-3.166461	3.349120	0.296339
H	-1.282319	0.208420	2.238219
H	-1.632626	1.841485	3.000315

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	1.333252
F2	C21	1.338231
F3	C21	1.337698
O4	N9	1.205356
O5	N10	1.208243
O6	N9	1.206807
O7	N10	1.207517
N8	C12	1.452838
N8	C13	1.469740
N8	C11	1.375611
N9	C14	1.458935
N10	C15	1.451836
C11	C14	1.408493
C11	C15	1.401541
C12	C19	1.506335
C12	H25	1.096089
C12	H24	1.093642
C13	C20	1.517456
C13	H27	1.089797
C13	H26	1.096304
C14	C17	1.375169
C15	C18	1.384677
C16	C18	1.379398
C16	C21	1.495846
C16	C17	1.388351
C17	H28	1.083351
C18	H29	1.081836
C19	C23	1.329988
C19	C22	1.497711
C20	H31	1.087725
C20	H32	1.088958
C20	H30	1.089009
C22	H33	1.092917
C22	H35	1.092242
C22	H34	1.088637
C23	H37	1.082785
C23	H36	1.081889

Solvation input


CPCM Dielectric	-0.02769758Eh
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	-1268.42735801	Eh
Nuclear Repulsion	2150.14885753	Eh
Electronic Energy	-3418.57621554	Eh
One Electron Energy	-6011.40456230	Eh
Two Electron Energy	2592.82834676	Eh
Potential Energy	-2532.15238482	Eh
Kinetic Energy	1263.72502681	Eh
Virial Ratio	2.00372101
Dispersion correction	-0.022237692	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.02374	42.28131	-0.74243
y	1.10515	-1.04599	0.05917
z	2.44323	-2.74606	-0.30283
μ [Debye]			2.04359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1268.42735801	Eh
Final Single Point Energy	-1268.4495957
CPCM Dielectric	-0.02769758	Eh
Nuclear Repulsion	2150.14885753	Eh
Dispersion correction	-0.022237692	Eh

Report data

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