ethalfluralin_CONF18_gas

Title:	ethalfluralin_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378438
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_gas
F	4.084342	1.455669	-0.033068
F	4.171268	-0.520048	-0.883889
F	3.999960	-0.268915	1.246365
O	0.003750	-2.898250	-1.700791
O	-0.486219	3.403187	0.780343
O	-1.400800	-1.446438	-2.411846
O	-1.432559	1.955430	2.051641
N	-2.115415	0.258497	-0.219961
N	-0.504591	-1.806539	-1.688716
N	-0.713975	2.275144	1.142109
C	-0.739727	0.195183	-0.213272
C	-2.949389	-0.911573	0.002832
C	-2.741721	1.329564	-0.994120
C	0.058685	-0.807833	-0.785773
C	-0.008805	1.206254	0.434645
C	2.102126	0.207813	-0.045559
C	1.439787	-0.835468	-0.662383
C	1.364930	1.256523	0.485243
C	-2.347404	-1.941629	0.917623
C	-3.925218	1.996481	-0.313624
C	3.598281	0.216087	0.068090
C	-1.928071	-1.488511	2.283394
C	-2.289079	-3.215135	0.539829
H	-3.270938	-1.373432	-0.936623
H	-3.857836	-0.542263	0.490022
H	-1.985296	2.081353	-1.222424
H	-3.053230	0.923139	-1.964244
H	1.988803	-1.652762	-1.108645
H	1.851788	2.092128	0.970740
H	-4.767086	1.317579	-0.180619
H	-3.660892	2.403469	0.660386
H	-4.277999	2.817305	-0.937805
H	-1.664974	-2.337444	2.912032
H	-1.068639	-0.818503	2.257331
H	-2.730944	-0.934537	2.773348
H	-2.608627	-3.539552	-0.442176
H	-1.923373	-3.985893	1.205332

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	1.335310
F2	C21	1.332844
F3	C21	1.336003
O4	N9	1.204321
O5	N10	1.206328
O6	N9	1.206557
O7	N10	1.202426
N8	C13	1.462452
N8	C12	1.454033
N8	C11	1.377160
N9	C14	1.459452
N10	C15	1.462975
C11	C15	1.405812
C11	C14	1.404016
C12	H25	1.094998
C12	C19	1.503411
C12	H24	1.095118
C13	C20	1.519381
C13	H26	1.090637
C13	H27	1.096978
C14	C17	1.386878
C15	C18	1.375585
C16	C18	1.387444
C16	C21	1.500488
C16	C17	1.381159
C17	H28	1.080989
C18	H29	1.082115
C19	C22	1.498828
C19	C23	1.329642
C20	H31	1.088211
C20	H30	1.089651
C20	H32	1.089866
C22	H35	1.091580
C22	H33	1.088620
C22	H34	1.090052
C23	H36	1.082447
C23	H37	1.081990

Total SCF energy

	Value	Units
Total Energy	-1268.42604164	Eh
Nuclear Repulsion	2158.50179238	Eh
Electronic Energy	-3426.92783401	Eh
One Electron Energy	-6028.42291161	Eh
Two Electron Energy	2601.49507760	Eh
Potential Energy	-2532.19537292	Eh
Kinetic Energy	1263.76933129	Eh
Virial Ratio	2.00368478
Dispersion correction	-0.022769050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.57499	40.07097	-0.50402
y	-3.98995	3.99765	0.00770
z	3.86633	-3.74126	0.12507
μ [Debye]			1.32013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1268.42604164	Eh
Final Single Point Energy	-1268.44881069
Nuclear Repulsion	2158.50179238	Eh
Dispersion correction	-0.022769050	Eh

Report data

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