trifluralin_CONF3_water

Title:	trifluralin_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378250
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16F3N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
trifluralin_CONF3_water
F	-4.257040	0.958141	-0.586792
F	-4.172528	-0.026109	1.317185
F	-4.175925	-1.189820	-0.489364
O	0.226894	-3.245845	-0.698613
O	-0.037113	3.485204	0.533938
O	1.438189	-2.552003	0.916494
O	1.161098	2.717140	-1.061218
N	2.007631	0.190768	0.098376
N	0.594061	-2.388177	0.069854
N	0.369294	2.583541	-0.159472
C	2.850447	-0.548612	-0.842966
C	2.697233	1.186861	0.913787
C	0.650397	0.114144	0.061026
C	2.277603	-0.651900	-2.251390
C	3.718366	0.577194	1.869189
C	-0.072335	-1.097216	-0.002328
C	-0.185196	1.254353	0.059074
C	-2.209713	-0.014389	0.028785
C	-1.452398	-1.167767	-0.056537
C	-1.562257	1.207298	0.103254
C	3.270193	-1.328114	-3.183665
C	3.099358	-0.210557	3.011057
C	-3.704113	-0.071000	0.063590
H	3.133912	-1.535026	-0.466266
H	3.781868	0.016317	-0.910048
H	1.970353	1.724985	1.524515
H	3.199689	1.914733	0.270566
H	2.045209	0.351819	-2.614455
H	1.340798	-1.212043	-2.274295
H	4.295236	1.412450	2.274180
H	4.433976	-0.039720	1.320478
H	-1.928083	-2.137883	-0.108649
H	-2.123690	2.132221	0.120334
H	3.512563	-2.335375	-2.841239
H	2.862800	-1.412850	-4.190740
H	4.203175	-0.766426	-3.249838
H	2.423206	0.414200	3.597170
H	2.532171	-1.069571	2.658353
H	3.869287	-0.584245	3.686634

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	C23	1.337107
F2	C23	1.339003
F3	C23	1.334212
O4	N9	1.208697
O5	N10	1.207883
O6	N9	1.206727
O7	N10	1.207455
N8	C12	1.460359
N8	C11	1.463949
N8	C13	1.359908
N9	C16	1.454604
N10	C17	1.456696
C11	C14	1.523967
C11	H24	1.093283
C11	H25	1.091416
C12	H26	1.091293
C12	C15	1.525516
C12	H27	1.093615
C13	C17	1.413611
C13	C16	1.412002
C14	C21	1.520407
C14	H28	1.092371
C14	H29	1.091736
C15	C22	1.519074
C15	H30	1.092909
C15	H31	1.092595
C16	C19	1.382928
C17	C20	1.378573
C18	C20	1.384653
C18	C19	1.382421
C18	C23	1.495877
C19	H32	1.081719
C20	H33	1.082119
C21	H34	1.091134
C21	H35	1.089656
C21	H36	1.091021
C22	H37	1.091344
C22	H38	1.088121
C22	H39	1.090338

Solvation input


CPCM Dielectric	-0.02541950Eh
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	-1269.66345660	Eh
Nuclear Repulsion	2165.65153885	Eh
Electronic Energy	-3435.31499545	Eh
One Electron Energy	-6043.49480076	Eh
Two Electron Energy	2608.17980530	Eh
Potential Energy	-2534.56169206	Eh
Kinetic Energy	1264.89823545	Eh
Virial Ratio	2.00376728
Dispersion correction	-0.022034342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.87135	-47.99274	0.87861
y	-2.49627	2.65321	0.15694
z	-1.20299	1.21597	0.01298
μ [Debye]			2.26884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.6634566	Eh
Final Single Point Energy	-1269.68549094
CPCM Dielectric	-0.0254195	Eh
Nuclear Repulsion	2165.65153885	Eh
Dispersion correction	-0.022034342	Eh

Report data

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