ethalfluralin_CONF5_water

Title:	ethalfluralin_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378416
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_CONF5_water
F	4.082244	-0.153508	1.704754
F	4.338480	1.227465	0.077983
F	4.450199	-0.892909	-0.277507
O	-1.211290	-2.770740	0.453568
O	-0.111304	3.354660	0.443006
O	0.245073	-3.340422	-0.999837
O	-1.024673	2.584092	-1.328981
N	-1.859380	-0.051391	-0.368724
N	-0.275869	-2.530556	-0.270405
N	-0.360741	2.458627	-0.327747
C	-0.506381	-0.032621	-0.236808
C	-2.712035	0.892495	0.349349
C	-2.516669	-0.868358	-1.388573
C	0.301904	-1.193832	-0.228156
C	0.239398	1.156393	-0.077135
C	2.330336	0.022573	0.152758
C	1.674677	-1.173397	-0.082060
C	1.596521	1.193538	0.171766
C	-3.862628	0.209817	1.045724
C	-3.221260	-0.033004	-2.445676
C	3.802080	0.050254	0.410725
C	-3.521319	-0.732246	2.155754
C	-5.114607	0.507372	0.708532
H	-3.102845	1.669382	-0.311242
H	-2.115653	1.382706	1.122756
H	-1.770007	-1.470315	-1.903767
H	-3.225110	-1.556449	-0.922038
H	2.219597	-2.108240	-0.092419
H	2.082099	2.150446	0.307631
H	-4.058758	0.537964	-2.046630
H	-2.530456	0.656220	-2.931625
H	-3.619842	-0.702574	-3.208464
H	-2.963528	-1.596147	1.795970
H	-2.888506	-0.240550	2.898738
H	-4.415071	-1.098324	2.659044
H	-5.338322	1.203606	-0.090773
H	-5.960590	0.073309	1.227255

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	1.339598
F2	C21	1.335765
F3	C21	1.335394
O4	N9	1.206995
O5	N10	1.207955
O6	N9	1.208029
O7	N10	1.207898
N8	C13	1.462722
N8	C12	1.460675
N8	C11	1.359544
N9	C14	1.456859
N10	C15	1.455605
C11	C14	1.414854
C11	C15	1.412599
C12	C19	1.508261
C12	H25	1.092766
C12	H24	1.092093
C13	H26	1.088706
C13	C20	1.520438
C13	H27	1.092251
C14	C17	1.380676
C15	C18	1.380259
C16	C18	1.382029
C16	C21	1.494438
C16	C17	1.383970
C17	H28	1.082117
C18	H29	1.081628
C19	C23	1.330297
C19	C22	1.495373
C20	H32	1.090430
C20	H30	1.089332
C20	H31	1.090131
C22	H33	1.089450
C22	H35	1.089085
C22	H34	1.092814
C23	H37	1.083130
C23	H36	1.083365

Solvation input


CPCM Dielectric	-0.02744379Eh
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	-1268.43173976	Eh
Nuclear Repulsion	2116.81906932	Eh
Electronic Energy	-3385.25080908	Eh
One Electron Energy	-5944.30697763	Eh
Two Electron Energy	2559.05616855	Eh
Potential Energy	-2532.14198478	Eh
Kinetic Energy	1263.71024502	Eh
Virial Ratio	2.00373622
Dispersion correction	-0.021126363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.31760	46.63786	-0.67974
y	-1.13420	1.08270	-0.05151
z	-2.73260	2.74841	0.01581
μ [Debye]			1.73319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1268.43173976	Eh
Final Single Point Energy	-1268.45286612
CPCM Dielectric	-0.02744379	Eh
Nuclear Repulsion	2116.81906932	Eh
Dispersion correction	-0.021126363	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License