Teflubenzuron_CONF1_octanol

Title:	Teflubenzuron_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343376
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H6Cl2F4N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
Teflubenzuron_CONF1_octanol
Cl	4.323341	-2.666604	-0.605482
Cl	4.797351	2.539411	0.542367
F	1.484068	-2.089222	-0.507495
F	5.712213	-0.157930	-0.037566
F	-4.104379	1.560198	-1.681678
F	-4.198068	-1.742691	1.618204
O	-2.048414	-1.224879	-0.315732
O	-0.227283	2.348644	0.653395
N	0.213654	0.200663	0.012257
N	-1.965647	0.970816	0.280476
C	1.604727	0.199400	0.013769
C	-4.099114	-0.088557	-0.026613
C	2.232306	-1.015686	-0.257662
C	2.416283	1.304430	0.259050
C	3.605483	-1.150402	-0.276742
C	3.796018	1.175214	0.238372
C	-2.611135	-0.183370	-0.043406
C	-0.591939	1.237984	0.332044
C	4.392421	-0.040465	-0.023572
C	-4.802140	0.764158	-0.865992
C	-4.848828	-0.923215	0.791670
C	-6.179928	0.800854	-0.904065
C	-6.226800	-0.912813	0.799608
C	-6.883821	-0.044767	-0.060099
H	1.985903	2.269876	0.466250
H	-0.256460	-0.672331	-0.215997
H	-2.530041	1.766799	0.552227
H	-6.689714	1.472481	-1.581518
H	-6.773160	-1.569861	1.462749
H	-7.964974	-0.028937	-0.073428

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.709461
Cl2	C16	1.719335
F3	C13	1.332200
F4	C19	1.325083
F5	C20	1.336373
F6	C21	1.333487
O7	C17	1.214725
O8	C18	1.212356
N9	C18	1.351769
N9	C11	1.391074
N9	H26	1.017460
N10	C18	1.400397
N10	H27	1.012906
N10	C17	1.361506
C11	C14	1.392795
C11	C13	1.394261
C12	C21	1.388637
C12	C17	1.491091
C12	C20	1.387777
C13	C15	1.379901
C14	H25	1.077147
C14	C16	1.385927
C15	C19	1.383953
C16	C19	1.379198
C20	C22	1.378802
C21	C23	1.378034
C22	C24	1.386657
C22	H28	1.081622
C23	C24	1.387183
C23	H29	1.081655
C24	H30	1.081351

Solvation input


CPCM Dielectric	-0.02490999Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2117.03464972	Eh
Nuclear Repulsion	2259.42611872	Eh
Electronic Energy	-4376.46076844	Eh
One Electron Energy	-7407.12277717	Eh
Two Electron Energy	3030.66200873	Eh
Potential Energy	-4228.38441454	Eh
Kinetic Energy	2111.34976482	Eh
Virial Ratio	2.00269254
Dispersion correction	-0.013479245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.11366	28.61871	-3.49495
y	5.48367	-5.12246	0.36121
z	1.22020	-1.16018	0.06002
μ [Debye]			8.93208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2117.03464972	Eh
Final Single Point Energy	-2117.04812896
CPCM Dielectric	-0.02490999	Eh
Nuclear Repulsion	2259.42611872	Eh
Dispersion correction	-0.013479245	Eh

Report data

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