trifluralin_CONF5_octanol

Title:	trifluralin_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378255
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_CONF5_octanol
F	-4.194554	0.994953	-0.760021
F	-4.219226	-0.075995	1.101344
F	-4.140654	-1.157174	-0.754180
O	0.233014	-3.379922	-0.431012
O	0.005690	3.376619	0.661785
O	1.292404	-2.528366	1.218798
O	1.312547	2.705507	-0.888796
N	2.021108	0.055704	0.044347
N	0.540468	-2.452220	0.278298
N	0.450580	2.521622	-0.065652
C	2.834617	-0.841144	-0.774180
C	2.756948	0.913412	0.965905
C	0.662003	0.027031	0.041444
C	2.313274	-1.097747	-2.183097
C	3.564935	0.126337	1.993572
C	-0.091387	-1.165471	0.025119
C	-0.140467	1.191462	0.029792
C	-2.193758	-0.034320	-0.087991
C	-1.466819	-1.210379	-0.092131
C	-1.519963	1.171601	0.011924
C	2.211112	0.146067	-3.049195
C	4.281307	1.070278	2.947331
C	-3.688342	-0.067786	-0.128458
H	3.048574	-1.789951	-0.273949
H	3.801826	-0.342481	-0.871378
H	2.060268	1.540602	1.522711
H	3.422304	1.576747	0.405397
H	1.355738	-1.622433	-2.184017
H	3.021449	-1.797064	-2.633528
H	4.297232	-0.513491	1.496302
H	2.895367	-0.530927	2.552332
H	-1.964704	-2.170743	-0.119968
H	-2.061559	2.108615	0.011407
H	3.149805	0.702712	-3.057447
H	1.981512	-0.126094	-4.079832
H	1.425896	0.822162	-2.715047
H	3.574644	1.691982	3.499701
H	4.871326	0.516514	3.677569
H	4.961636	1.737372	2.415265

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	1.335865
F2	C23	1.339522
F3	C23	1.335245
O4	N9	1.207592
O5	N10	1.207523
O6	N9	1.206543
O7	N10	1.205971
N8	C11	1.461547
N8	C12	1.458216
N8	C13	1.359411
N9	C16	1.455700
N10	C17	1.458688
C11	H24	1.093729
C11	C14	1.524038
C11	H25	1.092523
C12	C15	1.525919
C12	H26	1.090304
C12	H27	1.094021
C13	C17	1.414211
C13	C16	1.410647
C14	H29	1.092449
C14	C21	1.519091
C14	H28	1.091866
C15	C22	1.521141
C15	H30	1.092207
C15	H31	1.092030
C16	C19	1.381151
C17	C20	1.379755
C18	C23	1.495506
C18	C20	1.385001
C18	C19	1.382596
C19	H32	1.082111
C20	H33	1.082276
C21	H36	1.088726
C21	H34	1.091360
C21	H35	1.090413
C22	H38	1.089965
C22	H37	1.091330
C22	H39	1.091309

Solvation input


CPCM Dielectric	-0.02227465Eh
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	-1269.67417117	Eh
Nuclear Repulsion	2167.52106163	Eh
Electronic Energy	-3437.19523280	Eh
One Electron Energy	-6047.27915262	Eh
Two Electron Energy	2610.08391982	Eh
Potential Energy	-2534.57477736	Eh
Kinetic Energy	1264.90060619	Eh
Virial Ratio	2.00377387
Dispersion correction	-0.022257923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.93224	-48.05126	0.88098
y	1.74786	-1.82117	-0.07331
z	0.03148	-0.15438	-0.12289
μ [Debye]			2.26861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.67417117	Eh
Final Single Point Energy	-1269.6964291
CPCM Dielectric	-0.02227465	Eh
Nuclear Repulsion	2167.52106163	Eh
Dispersion correction	-0.022257923	Eh

Report data

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