pencycuron_CONF59_octanol

Title:	pencycuron_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396721
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H21ClN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
pencycuron_CONF59_octanol
Cl	0.700236	5.408596	-0.652533
O	-0.618857	-2.976330	-0.382370
N	-1.211564	-1.014252	0.582163
N	1.020255	-1.603056	0.404410
C	-2.605749	-1.246023	0.180398
C	-2.830036	-1.299169	-1.355061
C	-3.584372	-0.174133	0.673504
C	-4.093050	-0.467092	-1.632104
C	-4.768362	-0.332953	-0.270293
C	-0.880941	0.020890	1.537476
C	-0.292274	-1.934278	0.170201
C	-0.482349	1.355849	0.948673
C	-0.398744	1.579197	-0.418935
C	-0.187777	2.407898	1.813870
C	2.155938	-2.360423	0.111680
C	-0.034943	2.823099	-0.920097
C	0.175008	3.653579	1.332363
C	0.247977	3.851280	-0.039295
C	2.162509	-3.742017	-0.092251
C	3.371171	-1.669471	0.063250
C	3.360374	-4.393782	-0.354190
C	4.557330	-2.333837	-0.192667
C	4.562432	-3.705173	-0.410605
H	-2.929439	-2.200356	0.607485
H	-2.963817	-2.329836	-1.681094
H	-1.968330	-0.907832	-1.898006
H	-3.167054	0.828501	0.543979
H	-3.852523	-0.291746	1.724513
H	-4.737017	-0.920757	-2.386443
H	-3.820980	0.525005	-2.000712
H	-5.465598	0.504029	-0.213746
H	-5.327915	-1.240947	-0.027337
H	-0.089650	-0.332811	2.203557
H	-1.732407	0.171290	2.200831
H	1.227325	-0.641226	0.626204
H	-0.619442	0.782593	-1.117871
H	-0.245399	2.257014	2.885829
H	0.023333	2.978740	-1.989115
H	0.395629	4.459808	2.019053
H	1.252912	-4.318043	-0.045466
H	3.383946	-0.597895	0.228956
H	3.343662	-5.464632	-0.513687
H	5.482061	-1.771756	-0.223272
H	5.487409	-4.226896	-0.617939

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	C18	1.733734
O2	C11	1.223872
N3	C5	1.469314
N3	C11	1.364278
N3	C10	1.446877
N4	H35	1.008557
N4	C15	1.396092
N4	C11	1.373788
C5	H24	1.094500
C5	C6	1.552663
C5	C7	1.532907
C6	H25	1.089252
C6	H26	1.091087
C6	C8	1.537631
C7	C9	1.522435
C7	H28	1.091035
C7	H27	1.093712
C8	C9	1.525965
C8	H29	1.090657
C8	H30	1.092772
C9	H31	1.090814
C9	H32	1.093883
C10	C12	1.512508
C10	H34	1.089796
C10	H33	1.093119
C12	C13	1.388246
C12	C14	1.393609
C13	H36	1.082496
C13	C16	1.389535
C14	H37	1.084058
C14	C17	1.383901
C15	C19	1.396579
C15	C20	1.398768
C16	C18	1.383117
C16	H38	1.081859
C17	H39	1.081768
C17	C18	1.387752
C19	H40	1.077665
C19	C21	1.388629
C20	C22	1.383419
C20	H41	1.084388
C21	C23	1.386473
C21	H42	1.082792
C22	C23	1.388555
C22	H43	1.082589
C23	H44	1.082019

Solvation input


CPCM Dielectric	-0.02973939Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1381.73832226	Eh
Nuclear Repulsion	1994.73274384	Eh
Electronic Energy	-3376.47106610	Eh
One Electron Energy	-5848.82750047	Eh
Two Electron Energy	2472.35643436	Eh
Potential Energy	-2758.57830451	Eh
Kinetic Energy	1376.83998225	Eh
Virial Ratio	2.00355767
Dispersion correction	-0.022228591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.32040	15.90174	-0.41866
y	-19.20922	20.45894	1.24971
z	1.25617	0.16561	1.42178
μ [Debye]			4.92775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.73832226	Eh
Final Single Point Energy	-1381.76055085
CPCM Dielectric	-0.02973939	Eh
Nuclear Repulsion	1994.73274384	Eh
Dispersion correction	-0.022228591	Eh

Report data

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