pencycuron_CONF10_water

Title:	pencycuron_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396714
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_CONF10_water
Cl	1.843542	4.902932	-0.701428
O	-0.662404	-2.649698	-0.871601
N	-1.543566	-0.911198	0.302797
N	0.702409	-1.433262	0.477712
C	-2.891671	-1.190128	-0.177927
C	-3.610875	-0.019475	-0.847300
C	-3.879897	-1.637006	0.901389
C	-5.057941	-0.510294	-0.943392
C	-5.245403	-1.521891	0.214709
C	-1.360804	0.182746	1.235210
C	-0.514995	-1.719194	-0.082100
C	-0.549928	1.348006	0.713402
C	-0.488732	1.668362	-0.638353
C	0.147420	2.142341	1.618681
C	1.934701	-2.030666	0.194226
C	0.243434	2.761285	-1.078676
C	0.881431	3.240029	1.196873
C	0.922285	3.539663	-0.155369
C	3.073112	-1.274634	0.491384
C	2.098597	-3.323502	-0.305495
C	4.341161	-1.791504	0.291412
C	3.377527	-3.824937	-0.511959
C	4.504787	-3.072551	-0.219565
H	-2.809063	-1.988776	-0.912820
H	-3.182719	0.232309	-1.818279
H	-3.554291	0.876419	-0.222552
H	-3.828409	-0.964020	1.761550
H	-3.666106	-2.642843	1.265089
H	-5.222272	-1.003289	-1.902469
H	-5.768244	0.314276	-0.890032
H	-6.017566	-1.203335	0.914371
H	-5.558992	-2.490129	-0.176774
H	-0.929009	-0.173002	2.175845
H	-2.348506	0.551854	1.511955
H	0.791853	-0.588571	1.020333
H	-1.004414	1.061076	-1.370899
H	0.125917	1.899203	2.674307
H	0.283551	2.997407	-2.133382
H	1.419084	3.843686	1.915393
H	2.959386	-0.269872	0.882979
H	1.249937	-3.950152	-0.523645
H	5.204096	-1.184948	0.533592
H	3.484813	-4.828944	-0.901984
H	5.494409	-3.478477	-0.380832

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	1.733608
O2	C11	1.229178
N3	C10	1.448968
N3	C11	1.363437
N3	C5	1.458179
N4	C15	1.398499
N4	H35	1.007939
N4	C11	1.370116
C5	H24	1.088453
C5	C7	1.530102
C5	C6	1.528314
C6	H26	1.093681
C6	H25	1.090648
C6	C8	1.531057
C7	H27	1.093361
C7	H28	1.090730
C7	C9	1.532771
C8	H30	1.089630
C8	H29	1.090815
C8	C9	1.549086
C9	H31	1.089606
C9	H32	1.090450
C10	H33	1.094439
C10	H34	1.090130
C10	C12	1.512493
C12	C13	1.390545
C12	C14	1.391687
C13	C16	1.387239
C13	H36	1.082288
C14	C17	1.386223
C14	H37	1.083478
C15	C19	1.398523
C15	C20	1.395711
C16	C18	1.385354
C16	H38	1.081558
C17	H39	1.081547
C17	C18	1.385644
C19	C21	1.383868
C19	H40	1.084356
C20	C22	1.389146
C20	H41	1.077267
C21	H42	1.082228
C21	C23	1.388867
C22	C23	1.386468
C22	H43	1.082432
C23	H44	1.081728

Solvation input


CPCM Dielectric	-0.03670182Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1381.72843983	Eh
Nuclear Repulsion	1999.96148577	Eh
Electronic Energy	-3381.68992560	Eh
One Electron Energy	-5859.37843615	Eh
Two Electron Energy	2477.68851055	Eh
Potential Energy	-2758.58603774	Eh
Kinetic Energy	1376.85759791	Eh
Virial Ratio	2.00353765
Dispersion correction	-0.022169233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.67082	22.72865	-0.94218
y	-18.87695	20.16163	1.28468
z	4.23499	-2.38993	1.84506
μ [Debye]			6.19613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.72843983	Eh
Final Single Point Energy	-1381.75060907
CPCM Dielectric	-0.03670182	Eh
Nuclear Repulsion	1999.96148577	Eh
Dispersion correction	-0.022169233	Eh

Report data

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