trifluralin_CONF1_octanol

Title:	trifluralin_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378258
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_CONF1_octanol
F	-4.177143	1.000924	-0.629274
F	-4.102273	0.052393	1.293415
F	-4.155405	-1.146444	-0.490455
O	0.225775	-3.337985	-0.562265
O	0.048736	3.431621	0.531777
O	1.363200	-2.586350	1.081026
O	1.253436	2.710703	-1.077977
N	2.074035	0.103727	0.030339
N	0.580967	-2.447384	0.172636
N	0.460858	2.549714	-0.182897
C	2.917309	-0.799308	-0.756035
C	2.804381	1.105739	0.806081
C	0.717716	0.055946	0.016575
C	2.433431	-1.105293	-2.169079
C	3.742058	0.506136	1.850123
C	-0.037671	-1.140839	-0.003841
C	-0.098806	1.215708	0.005228
C	-2.152952	-0.014274	-0.011472
C	-1.419276	-1.183666	-0.063889
C	-1.476152	1.191690	0.048079
C	2.336181	0.110596	-3.074967
C	3.023455	-0.143225	3.020510
C	-3.647346	-0.030873	0.036058
H	3.140249	-1.725925	-0.221704
H	3.875637	-0.285648	-0.853505
H	2.104332	1.737566	1.352183
H	3.375371	1.746366	0.129137
H	1.483847	-1.642933	-2.184955
H	3.164730	-1.807045	-2.577877
H	4.355414	1.334162	2.215467
H	4.438914	-0.197315	1.388555
H	-1.914200	-2.145777	-0.084097
H	-2.019273	2.127580	0.059803
H	2.163476	-0.198202	-4.106688
H	1.514699	0.768610	-2.796489
H	3.256482	0.697387	-3.056520
H	2.366692	0.569688	3.523396
H	2.415326	-0.991228	2.711433
H	3.737497	-0.508064	3.760188

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	1.337145
F2	C23	1.339716
F3	C23	1.334106
O4	N9	1.208061
O5	N10	1.207627
O6	N9	1.206803
O7	N10	1.206344
N8	C12	1.462603
N8	C11	1.464571
N8	C13	1.357230
N9	C16	1.456337
N10	C17	1.458831
C11	H24	1.092626
C11	C14	1.524617
C11	H25	1.091668
C12	C15	1.526036
C12	H26	1.089725
C12	H27	1.093017
C13	C17	1.418409
C13	C16	1.415387
C14	H29	1.092872
C14	C21	1.519367
C14	H28	1.091338
C15	C22	1.519166
C15	H30	1.093302
C15	H31	1.092473
C16	C19	1.383572
C17	C20	1.378222
C18	C20	1.384180
C18	C19	1.381487
C18	C23	1.495242
C19	H32	1.082135
C20	H33	1.082131
C21	H35	1.088745
C21	H36	1.091613
C21	H34	1.090702
C22	H37	1.092006
C22	H39	1.090911
C22	H38	1.088328

Solvation input


CPCM Dielectric	-0.02186255Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1269.67318553	Eh
Nuclear Repulsion	2181.66991796	Eh
Electronic Energy	-3451.34310349	Eh
One Electron Energy	-6075.57459247	Eh
Two Electron Energy	2624.23148898	Eh
Potential Energy	-2534.55492868	Eh
Kinetic Energy	1264.88174315	Eh
Virial Ratio	2.00378806
Dispersion correction	-0.022944093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.67938	-45.59389	1.08549
y	-0.44555	0.45950	0.01395
z	-0.81415	0.74963	-0.06452
μ [Debye]			2.76419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.67318553	Eh
Final Single Point Energy	-1269.69612962
CPCM Dielectric	-0.02186255	Eh
Nuclear Repulsion	2181.66991796	Eh
Dispersion correction	-0.022944093	Eh

Report data

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