trifluralin_CONF6_octanol

Title:	trifluralin_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378254
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_CONF6_octanol
F	-4.350376	-0.057506	1.339195
F	-4.369907	-1.112815	-0.531238
F	-4.405305	1.037427	-0.507636
O	1.203962	-2.544605	1.109273
O	1.082303	2.612777	-1.092765
O	-0.049452	-3.398101	-0.395941
O	-0.066021	3.391218	0.533666
N	1.831222	0.017107	-0.058058
N	0.351503	-2.466560	0.259594
N	0.295540	2.492224	-0.186612
C	2.533668	-0.869325	-0.979015
C	2.629441	0.901460	0.782589
C	0.473549	0.012071	0.007120
C	3.440164	-0.116392	-1.948083
C	3.631342	0.144073	1.647807
C	-0.289997	-1.173898	0.057418
C	-0.312409	1.183494	0.016373
C	-2.382284	-0.015443	0.054443
C	-1.669549	-1.201931	0.033031
C	-1.691649	1.184188	0.082408
C	4.034556	-1.069765	-2.974377
C	4.364731	1.096712	2.579408
C	-3.877933	-0.035935	0.086840
H	1.793439	-1.405455	-1.575925
H	3.120366	-1.620552	-0.442345
H	1.960245	1.442554	1.453952
H	3.158699	1.648171	0.183643
H	4.247500	0.382846	-1.406932
H	2.865234	0.663629	-2.452496
H	4.359003	-0.377155	1.021126
H	3.107871	-0.618673	2.228580
H	-2.180384	-2.155525	0.058571
H	-2.220727	2.128358	0.085341
H	4.707383	-0.545048	-3.653225
H	4.608540	-1.866336	-2.497075
H	3.257093	-1.539590	-3.579968
H	4.888592	1.876938	2.023523
H	3.678410	1.587931	3.271864
H	5.107838	0.566152	3.175497

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	1.338679
F2	C23	1.335563
F3	C23	1.335526
O4	N9	1.206123
O5	N10	1.206086
O6	N9	1.207584
O7	N10	1.207360
N8	C11	1.458545
N8	C12	1.458054
N8	C13	1.359246
N9	C16	1.457180
N10	C17	1.457251
C11	C14	1.525692
C11	H25	1.093879
C11	H24	1.091639
C12	C15	1.525137
C12	H26	1.091483
C12	H27	1.093813
C13	C17	1.410690
C13	C16	1.411402
C14	C21	1.521677
C14	H28	1.092646
C14	H29	1.092433
C15	C22	1.520941
C15	H30	1.092657
C15	H31	1.092291
C16	C19	1.380052
C17	C20	1.380820
C18	C23	1.496140
C18	C20	1.384512
C18	C19	1.384270
C19	H32	1.082103
C20	H33	1.082307
C21	H35	1.091696
C21	H36	1.091753
C21	H34	1.090348
C22	H37	1.091875
C22	H38	1.091709
C22	H39	1.090424

Solvation input


CPCM Dielectric	-0.02272837Eh
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	-1269.67650346	Eh
Nuclear Repulsion	2133.31920600	Eh
Electronic Energy	-3402.99570947	Eh
One Electron Energy	-5978.83182082	Eh
Two Electron Energy	2575.83611136	Eh
Potential Energy	-2534.56759385	Eh
Kinetic Energy	1264.89109039	Eh
Virial Ratio	2.00378326
Dispersion correction	-0.020782872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	55.88059	-54.99963	0.88096
y	0.29325	-0.27529	0.01796
z	-2.23707	2.13812	-0.09894
μ [Debye]			2.25377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.67650346	Eh
Final Single Point Energy	-1269.69728634
CPCM Dielectric	-0.02272837	Eh
Nuclear Repulsion	2133.319206	Eh
Dispersion correction	-0.020782872	Eh

Report data

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