trifluralin_CONF3_octanol

Title:	trifluralin_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378257
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_octanol
F	-4.258266	0.958576	-0.586907
F	-4.173143	-0.018753	1.320908
F	-4.180987	-1.189509	-0.481651
O	0.229506	-3.243862	-0.703801
O	-0.028634	3.480075	0.546887
O	1.432809	-2.554888	0.920580
O	1.148631	2.719394	-1.067647
N	2.007074	0.190384	0.095505
N	0.593998	-2.389890	0.069396
N	0.369270	2.583528	-0.156655
C	2.849928	-0.551097	-0.844100
C	2.696958	1.186651	0.910495
C	0.648861	0.112802	0.060839
C	2.282661	-0.650530	-2.255521
C	3.716462	0.579907	1.870440
C	-0.073962	-1.098498	-0.000010
C	-0.186386	1.253189	0.058923
C	-2.211765	-0.015098	0.030245
C	-1.454335	-1.168721	-0.053854
C	-1.563281	1.206497	0.103490
C	3.275753	-1.328840	-3.186192
C	3.098246	-0.209276	3.011876
C	-3.706719	-0.069409	0.066806
H	3.126754	-1.540012	-0.467871
H	3.784525	0.009925	-0.906527
H	1.969803	1.726937	1.518950
H	3.199907	1.914071	0.266523
H	2.054798	0.354376	-2.619062
H	1.344041	-1.207912	-2.282775
H	4.290938	1.417081	2.276253
H	4.436137	-0.035803	1.325045
H	-1.929777	-2.139279	-0.105456
H	-2.124198	2.131964	0.121236
H	3.515004	-2.338340	-2.846827
H	2.870404	-1.410397	-4.194892
H	4.211150	-0.770219	-3.251103
H	2.419066	0.412878	3.598299
H	2.534711	-1.071039	2.658906
H	3.868827	-0.580092	3.689246

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	1.337273
F2	C23	1.338988
F3	C23	1.334301
O4	N9	1.208286
O5	N10	1.207102
O6	N9	1.206376
O7	N10	1.206553
N8	C12	1.460375
N8	C11	1.463918
N8	C13	1.360869
N9	C16	1.455569
N10	C17	1.457748
C11	C14	1.524398
C11	H24	1.093679
C11	H25	1.091840
C12	H26	1.091275
C12	C15	1.526113
C12	H27	1.093982
C13	C17	1.413550
C13	C16	1.411886
C14	C21	1.520686
C14	H28	1.092666
C14	H29	1.091982
C15	C22	1.519170
C15	H30	1.093420
C15	H31	1.092926
C16	C19	1.383206
C17	C20	1.378407
C18	C20	1.384988
C18	C19	1.382613
C18	C23	1.496387
C19	H32	1.081985
C20	H33	1.082327
C21	H34	1.091558
C21	H35	1.090154
C21	H36	1.091439
C22	H37	1.091903
C22	H38	1.088483
C22	H39	1.090931

Solvation input


CPCM Dielectric	-0.02166192Eh
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	-1269.67405104	Eh
Nuclear Repulsion	2164.96092699	Eh
Electronic Energy	-3434.63497803	Eh
One Electron Energy	-6042.16972173	Eh
Two Electron Energy	2607.53474370	Eh
Potential Energy	-2534.55749749	Eh
Kinetic Energy	1264.88344645	Eh
Virial Ratio	2.00378739
Dispersion correction	-0.022036432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.90671	-48.01606	0.89066
y	-2.50450	2.64386	0.13937
z	-1.23956	1.24315	0.00359
μ [Debye]			2.29144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.67405104	Eh
Final Single Point Energy	-1269.69608747
CPCM Dielectric	-0.02166192	Eh
Nuclear Repulsion	2164.96092699	Eh
Dispersion correction	-0.022036432	Eh

Report data

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