ethalfluralin_CONF19_gas

Title:	ethalfluralin_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378437
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_CONF19_gas
F	4.046024	-0.457015	1.114761
F	3.876100	1.522589	0.281393
F	4.167508	-0.169974	-1.013646
O	-1.194796	-2.526727	1.586253
O	-1.651381	1.618099	-2.135992
O	-0.045409	-3.559037	0.096585
O	-0.394544	3.094269	-1.228183
N	-2.111320	-0.469863	-0.247777
N	-0.433962	-2.563461	0.655662
N	-0.782825	1.962991	-1.372699
C	-0.749821	-0.272943	-0.259515
C	-3.023710	0.560350	0.222239
C	-2.679794	-1.444200	-1.175768
C	0.113394	-1.291706	0.181307
C	-0.092365	0.909618	-0.636320
C	2.063131	0.067208	-0.017529
C	1.481108	-1.160900	0.262234
C	1.268493	1.102552	-0.465932
C	-2.456074	1.431734	1.309109
C	-3.804481	-2.287624	-0.597333
C	3.546865	0.244055	0.094506
C	-1.949946	0.747845	2.543738
C	-2.491591	2.755816	1.193758
H	-3.879659	0.029961	0.651284
H	-3.419777	1.170973	-0.596192
H	-3.035542	-0.914012	-2.067562
H	-1.880113	-2.098164	-1.525745
H	2.078702	-1.998284	0.598425
H	1.700413	2.056740	-0.732663
H	-3.497204	-2.807786	0.307832
H	-4.692148	-1.698885	-0.368296
H	-4.103772	-3.034844	-1.331811
H	-2.683621	0.035349	2.924791
H	-1.038623	0.176941	2.364454
H	-1.735153	1.469704	3.329579
H	-2.870662	3.247134	0.307115
H	-2.142730	3.401575	1.988833

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	1.334758
F2	C21	1.333406
F3	C21	1.335896
O4	N9	1.202588
O5	N10	1.206630
O6	N9	1.206114
O7	N10	1.204756
N8	C13	1.460706
N8	C12	1.454204
N8	C11	1.375716
N9	C14	1.463548
N10	C15	1.458967
C11	C14	1.406180
C11	C15	1.404522
C12	C19	1.504263
C12	H25	1.095244
C12	H24	1.094550
C13	C20	1.520155
C13	H27	1.090707
C13	H26	1.096792
C14	C17	1.376336
C15	C18	1.384987
C16	C18	1.380019
C16	C21	1.498430
C16	C17	1.387540
C17	H28	1.082292
C18	H29	1.080821
C19	C22	1.499393
C19	C23	1.329572
C20	H30	1.088261
C20	H31	1.089506
C20	H32	1.089665
C22	H33	1.091389
C22	H35	1.088468
C22	H34	1.090222
C23	H36	1.082231
C23	H37	1.082060

Total SCF energy

	Value	Units
Total Energy	-1268.42568166	Eh
Nuclear Repulsion	2161.49150344	Eh
Electronic Energy	-3429.91718510	Eh
One Electron Energy	-6034.40172718	Eh
Two Electron Energy	2604.48454208	Eh
Potential Energy	-2532.20764979	Eh
Kinetic Energy	1263.78196814	Eh
Virial Ratio	2.00367446
Dispersion correction	-0.022826750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.34044	39.80805	-0.53240
y	-1.61715	1.54358	-0.07358
z	4.95878	-4.73793	0.22085
μ [Debye]			1.47694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1268.42568166	Eh
Final Single Point Energy	-1268.44850841
Nuclear Repulsion	2161.49150344	Eh
Dispersion correction	-0.022826750	Eh

Report data

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