Teflubenzuron_CONF6_octanol

Title:	Teflubenzuron_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343374
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_CONF6_octanol
Cl	4.546176	-0.532168	-2.469101
Cl	4.553462	0.414287	2.804418
F	1.664710	-0.603448	-2.119609
F	5.691830	-0.022519	0.163529
F	-4.006260	-0.733614	-2.033549
F	-4.368286	0.545195	2.441132
O	-2.181496	-0.974476	1.187466
O	-0.079651	1.539733	-1.325809
N	0.192743	-0.133390	0.181423
N	-1.931363	0.615936	-0.427513
C	1.592145	-0.089825	0.172236
C	-4.137328	-0.087275	0.205370
C	2.305136	-0.318288	-0.995717
C	2.292092	0.141716	1.347483
C	3.688316	-0.275827	-1.012283
C	3.675529	0.146887	1.352044
C	-2.660069	-0.206977	0.378047
C	-0.543627	0.719148	-0.564013
C	4.368260	-0.047199	0.171215
C	-4.768686	-0.378232	-0.995228
C	-4.951215	0.250780	1.278030
C	-6.138459	-0.335744	-1.145340
C	-6.324094	0.316567	1.175119
C	-6.908284	0.016983	-0.047043
H	1.744916	0.316337	2.264395
H	-0.273523	-0.705434	0.877564
H	-2.435075	1.271762	-1.011941
H	-6.592128	-0.578239	-2.096937
H	-6.922494	0.596949	2.031499
H	-7.984453	0.058084	-0.144705

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	1.709957
Cl2	C16	1.718039
F3	C13	1.324611
F4	C19	1.323822
F5	C20	1.336301
F6	C21	1.333901
O7	C17	1.213773
O8	C18	1.212009
N9	C18	1.350828
N9	C11	1.400110
N9	H26	1.014520
N10	C18	1.398248
N10	H27	1.012615
N10	C17	1.362764
C11	C13	1.387323
C11	C14	1.387351
C12	C20	1.387337
C12	C17	1.492126
C12	C21	1.388270
C13	C15	1.383931
C14	C16	1.383454
C14	H25	1.081953
C15	C19	1.383930
C16	C19	1.382716
C20	C22	1.378629
C21	C23	1.378302
C22	C24	1.386832
C22	H28	1.081738
C23	C24	1.387339
C23	H29	1.081704
C24	H30	1.081373

Solvation input


CPCM Dielectric	-0.03004172Eh
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	-2117.03338447	Eh
Nuclear Repulsion	2263.28393582	Eh
Electronic Energy	-4380.31732029	Eh
One Electron Energy	-7415.20683422	Eh
Two Electron Energy	3034.88951393	Eh
Potential Energy	-4228.39855994	Eh
Kinetic Energy	2111.36517547	Eh
Virial Ratio	2.00268462
Dispersion correction	-0.013691697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.39165	29.12039	-3.27126
y	1.81514	-1.81462	0.00051
z	2.77223	-2.19030	0.58193
μ [Debye]			8.44542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2117.03338447	Eh
Final Single Point Energy	-2117.04707617
CPCM Dielectric	-0.03004172	Eh
Nuclear Repulsion	2263.28393582	Eh
Dispersion correction	-0.013691697	Eh

Report data

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