pencycuron_CONF57_octanol

Title:	pencycuron_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396722
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_CONF57_octanol
Cl	0.870599	5.166870	1.451171
O	-0.692846	-2.987104	-0.105826
N	-1.234413	-0.901539	-0.810853
N	0.980122	-1.495419	-0.516617
C	-2.655715	-1.195090	-0.587655
C	-3.593788	-0.041496	-0.960016
C	-3.012799	-1.521519	0.886534
C	-4.858204	-0.361585	-0.175121
C	-4.309314	-0.754071	1.193505
C	-0.827430	0.249177	-1.588084
C	-0.339351	-1.870602	-0.458447
C	-0.405448	1.462112	-0.788394
C	0.094902	2.570436	-1.468885
C	-0.500737	1.519275	0.595571
C	2.107666	-2.270701	-0.241270
C	0.484927	3.712398	-0.791881
C	-0.112904	2.657338	1.291543
C	0.377830	3.744968	0.591389
C	2.129246	-3.666334	-0.209437
C	3.300505	-1.574906	-0.018226
C	3.320898	-4.330498	0.050024
C	4.480832	-2.250843	0.233074
C	4.500956	-3.638540	0.273764
H	-2.933381	-2.053741	-1.208042
H	-3.765553	0.042717	-2.033968
H	-3.193653	0.913882	-0.607607
H	-2.208673	-1.228158	1.563152
H	-3.154038	-2.593909	1.013373
H	-5.385278	-1.202566	-0.634487
H	-5.553060	0.478397	-0.138396
H	-4.087732	0.149276	1.766730
H	-5.014101	-1.340591	1.783803
H	-1.645300	0.533363	-2.249122
H	-0.020842	-0.031823	-2.270823
H	1.184693	-0.511975	-0.604701
H	0.181857	2.543817	-2.549055
H	-0.881215	0.672438	1.152719
H	0.869908	4.564274	-1.336326
H	-0.193724	2.687203	2.369994
H	1.235988	-4.241642	-0.388769
H	3.299174	-0.490732	-0.042104
H	3.318326	-5.412980	0.071817
H	5.388563	-1.685034	0.399570
H	5.422090	-4.169995	0.473076

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	1.733162
O2	C11	1.223061
N3	C5	1.468363
N3	C11	1.365434
N3	C10	1.447021
N4	H35	1.008350
N4	C15	1.395791
N4	C11	1.373009
C5	H24	1.095107
C5	C7	1.551547
C5	C6	1.532779
C6	C8	1.522257
C6	H26	1.094097
C6	H25	1.090857
C7	H28	1.089062
C7	H27	1.091096
C7	C9	1.537582
C8	H30	1.090754
C8	H29	1.093651
C8	C9	1.525930
C9	H32	1.090496
C9	H31	1.092576
C10	H33	1.089332
C10	C12	1.512873
C10	H34	1.093471
C12	C14	1.388419
C12	C13	1.393485
C13	H36	1.083991
C13	C16	1.383666
C14	H37	1.082733
C14	C17	1.389237
C15	C19	1.396163
C15	C20	1.398837
C16	H38	1.081815
C16	C18	1.387792
C17	H39	1.081887
C17	C18	1.383465
C19	C21	1.388693
C19	H40	1.077520
C20	C22	1.383190
C20	H41	1.084438
C21	H42	1.082704
C21	C23	1.386147
C22	H43	1.082514
C22	C23	1.388439
C23	H44	1.081969

Solvation input


CPCM Dielectric	-0.02930044Eh
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	-1381.73830596	Eh
Nuclear Repulsion	1997.43924093	Eh
Electronic Energy	-3379.17754689	Eh
One Electron Energy	-5854.23535095	Eh
Two Electron Energy	2475.05780406	Eh
Potential Energy	-2758.59285209	Eh
Kinetic Energy	1376.85454613	Eh
Virial Ratio	2.00354704
Dispersion correction	-0.022249225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.32003	16.93738	-0.38265
y	-18.52277	19.98571	1.46294
z	-5.29947	4.04430	-1.25517
μ [Debye]			4.99518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.73830596	Eh
Final Single Point Energy	-1381.76055518
CPCM Dielectric	-0.02930044	Eh
Nuclear Repulsion	1997.43924093	Eh
Dispersion correction	-0.022249225	Eh

Report data

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