ethalfluralin_CONF18_water

Title:	ethalfluralin_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378421
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_CONF18_water
F	4.111864	1.374365	-0.029512
F	4.152572	-0.635810	-0.794234
F	3.962803	-0.290563	1.318246
O	-0.057317	-2.875363	-1.720693
O	-0.407107	3.443220	0.784177
O	-1.378925	-1.376503	-2.474676
O	-1.468668	2.020277	1.978480
N	-2.121761	0.270954	-0.230924
N	-0.520066	-1.759612	-1.715725
N	-0.691871	2.314586	1.105738
C	-0.748760	0.226067	-0.233703
C	-2.927679	-0.923631	-0.024029
C	-2.779962	1.350246	-0.972095
C	0.044472	-0.788379	-0.795135
C	-0.004360	1.232581	0.408822
C	2.091174	0.182718	-0.022607
C	1.422508	-0.847619	-0.650682
C	1.368612	1.252635	0.488470
C	-2.306666	-1.932107	0.902004
C	-3.992659	1.948733	-0.285578
C	3.582190	0.156265	0.115317
C	-1.857457	-1.447886	2.247941
C	-2.253071	-3.215244	0.553438
H	-3.232327	-1.394970	-0.964115
H	-3.851430	-0.580055	0.451449
H	-2.049218	2.133242	-1.175130
H	-3.075076	0.965083	-1.955496
H	1.965314	-1.671747	-1.092327
H	1.864097	2.072060	0.993866
H	-4.807387	1.233138	-0.178059
H	-3.755576	2.347001	0.699725
H	-4.369034	2.768855	-0.897257
H	-1.659704	-2.284872	2.916034
H	-0.941359	-0.857577	2.193041
H	-2.616306	-0.812971	2.708835
H	-2.597871	-3.560365	-0.413633
H	-1.883127	-3.970710	1.235816

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	1.336150
F2	C21	1.334167
F3	C21	1.338492
O4	N9	1.207916
O5	N10	1.207604
O6	N9	1.208478
O7	N10	1.204869
N8	C13	1.465413
N8	C12	1.455796
N8	C11	1.373737
N9	C14	1.452406
N10	C15	1.459143
C11	C15	1.407139
C11	C14	1.404822
C12	H25	1.094276
C12	C19	1.503402
C12	H24	1.094866
C13	C20	1.516617
C13	H26	1.090088
C13	H27	1.096595
C14	C17	1.386852
C15	C18	1.375427
C16	C21	1.497615
C16	C18	1.388531
C16	C17	1.379560
C17	H28	1.081146
C18	H29	1.082769
C19	C22	1.499268
C19	C23	1.330718
C20	H31	1.088875
C20	H30	1.089687
C20	H32	1.090142
C22	H33	1.089036
C22	H35	1.091509
C22	H34	1.091199
C23	H36	1.083154
C23	H37	1.083156

Solvation input


CPCM Dielectric	-0.02720876Eh
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	-1268.42821662	Eh
Nuclear Repulsion	2159.85557573	Eh
Electronic Energy	-3428.28379234	Eh
One Electron Energy	-6030.72291057	Eh
Two Electron Energy	2602.43911822	Eh
Potential Energy	-2532.15751990	Eh
Kinetic Energy	1263.72930329	Eh
Virial Ratio	2.00371829
Dispersion correction	-0.022790083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.51700	40.04389	-0.47311
y	-3.84954	4.01123	0.16169
z	3.75733	-3.58636	0.17097
μ [Debye]			1.34309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1268.42821662	Eh
Final Single Point Energy	-1268.4510067
CPCM Dielectric	-0.02720876	Eh
Nuclear Repulsion	2159.85557573	Eh
Dispersion correction	-0.022790083	Eh

Report data

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