pencycuron_CONF6_octanol

Title:	pencycuron_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396720
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_CONF6_octanol
Cl	-0.188047	5.954498	1.183147
O	1.362211	-0.810387	-1.881536
N	-0.697949	-0.357946	-1.041996
N	0.543229	-2.146152	-0.242167
C	-1.796168	-0.547927	-0.097151
C	-1.450119	-0.460135	1.416479
C	-2.640127	-1.823947	-0.273626
C	-2.197332	-1.628127	2.074844
C	-3.309928	-1.981894	1.087095
C	-0.818045	0.814113	-1.894514
C	0.456009	-1.084193	-1.101442
C	-0.657304	2.103967	-1.129222
C	-1.675367	3.048961	-1.107734
C	0.510897	2.371071	-0.417738
C	1.580063	-3.069047	-0.088625
C	-1.542277	4.238091	-0.402398
C	0.660760	3.549282	0.293923
C	-0.371325	4.476935	0.294389
C	1.355891	-4.083449	0.850127
C	2.795971	-3.054290	-0.775665
C	2.309462	-5.054309	1.094831
C	3.743631	-4.037784	-0.518667
C	3.517152	-5.041949	0.409215
H	-2.472145	0.280483	-0.305072
H	-1.803321	0.494333	1.807486
H	-0.377892	-0.486527	1.611359
H	-2.032158	-2.704607	-0.495444
H	-3.347218	-1.720759	-1.097507
H	-2.570695	-1.380683	3.068950
H	-1.532933	-2.489494	2.195590
H	-3.717258	-2.981127	1.245581
H	-4.138294	-1.274315	1.183044
H	-1.797506	0.795157	-2.377478
H	-0.079305	0.755562	-2.690683
H	-0.233749	-2.329598	0.369463
H	-2.595220	2.861963	-1.649063
H	1.327294	1.659276	-0.420590
H	-2.348172	4.959754	-0.396654
H	1.575198	3.741925	0.838771
H	0.418698	-4.109765	1.395523
H	3.017749	-2.293483	-1.504727
H	2.102796	-5.823994	1.827502
H	4.679167	-4.007648	-1.063171
H	4.265944	-5.800008	0.597113

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	1.733976
O2	C11	1.226670
N3	C10	1.454281
N3	C5	1.461133
N3	C11	1.364766
N4	H35	1.005703
N4	C11	1.368838
N4	C15	1.396544
C5	C6	1.555163
C5	C7	1.540012
C5	H24	1.089238
C6	H25	1.090251
C6	C8	1.534919
C6	H26	1.090113
C7	H27	1.092882
C7	H28	1.090599
C7	C9	1.524842
C8	H30	1.094513
C8	H29	1.090356
C8	C9	1.529271
C9	H32	1.093647
C9	H31	1.090643
C10	C12	1.508388
C10	H33	1.092226
C10	H34	1.087681
C12	C13	1.389218
C12	C14	1.393645
C13	H36	1.083575
C13	C16	1.388972
C14	C17	1.384594
C14	H37	1.083127
C15	C20	1.396665
C15	C19	1.400186
C16	C18	1.383361
C16	H38	1.081803
C17	C18	1.387710
C17	H39	1.081743
C19	H40	1.084657
C19	C21	1.382659
C20	C22	1.389737
C20	H41	1.076821
C21	H42	1.082558
C21	C23	1.388790
C22	C23	1.385859
C22	H43	1.082876
C23	H44	1.081965

Solvation input


CPCM Dielectric	-0.02822332Eh
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	-1381.73839410	Eh
Nuclear Repulsion	1992.37143641	Eh
Electronic Energy	-3374.10983050	Eh
One Electron Energy	-5844.19033210	Eh
Two Electron Energy	2470.08050159	Eh
Potential Energy	-2758.58591600	Eh
Kinetic Energy	1376.84752191	Eh
Virial Ratio	2.00355223
Dispersion correction	-0.022724555	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.05090	8.75908	-2.29183
y	-28.84117	27.95430	-0.88687
z	2.56327	-1.61686	0.94642
μ [Debye]			6.69353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.7383941	Eh
Final Single Point Energy	-1381.76111865
CPCM Dielectric	-0.02822332	Eh
Nuclear Repulsion	1992.37143641	Eh
Dispersion correction	-0.022724555	Eh

Report data

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