Diflubenzuron_CONF1_octanol

Title:	Diflubenzuron_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344163
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H9ClF2N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
Diflubenzuron_CONF1_octanol
Cl	-6.859646	0.397968	-0.185186
F	3.438636	2.337048	0.765064
F	3.400653	-2.010946	-0.966942
O	1.303803	1.182221	-0.660308
O	-0.531539	-2.091193	1.060480
N	-0.972577	-0.095698	0.037513
N	1.207456	-0.805128	0.442989
C	3.351089	0.159454	-0.090446
C	-2.369240	-0.061739	0.021256
C	1.862864	0.235496	-0.141326
C	4.091911	1.257873	0.335592
C	4.074504	-0.944787	-0.525400
C	-3.204441	-1.073742	0.493341
C	-2.948498	1.090814	-0.515360
C	-0.171348	-1.055614	0.537922
C	5.469934	1.262232	0.359616
C	5.452518	-0.978479	-0.539652
C	6.142823	0.134843	-0.086766
C	-4.582404	-0.924653	0.426877
C	-4.320661	1.238684	-0.581069
C	-5.137273	0.224177	-0.107086
H	-0.505434	0.713679	-0.361083
H	-2.807638	-1.982573	0.914022
H	-2.317132	1.890096	-0.885822
H	1.759228	-1.521482	0.897883
H	6.004455	2.130778	0.720150
H	5.972094	-1.855392	-0.901569
H	7.224126	0.125020	-0.083001
H	-5.215159	-1.720130	0.797458
H	-4.743030	2.142522	-0.999102

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	C21	1.732880
F2	C11	1.332604
F3	C12	1.336312
O4	C10	1.215804
O5	C15	1.214590
N6	C9	1.397170
N6	C15	1.346780
N6	H22	1.015969
N7	H25	1.012198
N7	C10	1.361573
N7	C15	1.404584
C8	C10	1.491035
C8	C11	1.391708
C8	C12	1.389915
C9	C14	1.397095
C9	C13	1.394480
C11	C16	1.378239
C12	C17	1.378499
C13	C19	1.387598
C13	H23	1.077218
C14	C20	1.381671
C14	H24	1.083844
C16	H26	1.081698
C16	C18	1.386738
C17	H27	1.081628
C17	C18	1.386042
C18	H28	1.081354
C19	H29	1.081893
C19	C21	1.383042
C20	H30	1.081698
C20	C21	1.385907

Solvation input


CPCM Dielectric	-0.02790515Eh
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	-1458.92801635	Eh
Nuclear Repulsion	1652.87978539	Eh
Electronic Energy	-3111.80780174	Eh
One Electron Energy	-5284.53922618	Eh
Two Electron Energy	2172.73142444	Eh
Potential Energy	-2913.28457129	Eh
Kinetic Energy	1454.35655494	Eh
Virial Ratio	2.00314329
Dispersion correction	-0.012277710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.91516	-4.67845	3.23671
y	-0.92479	1.17557	0.25078
z	0.57313	-0.59070	-0.01758
μ [Debye]			8.25184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.92801635	Eh
Final Single Point Energy	-1458.94029406
CPCM Dielectric	-0.02790515	Eh
Nuclear Repulsion	1652.87978539	Eh
Dispersion correction	-0.012277710	Eh

Report data

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