pencycuron_CONF78_water

Title:	pencycuron_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396692
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_CONF78_water
Cl	0.346089	5.474320	-0.778479
O	-0.542696	-2.108304	-0.902250
N	-1.143579	-0.831232	0.882714
N	0.878013	-1.966141	0.861332
C	-2.443332	-0.522564	0.283051
C	-3.392147	-1.723153	0.122755
C	-2.431021	0.208823	-1.087079
C	-4.298888	-1.313360	-1.034211
C	-3.347276	-0.609893	-2.000171
C	-0.693307	0.161022	1.857200
C	-0.282527	-1.646389	0.204449
C	-0.413691	1.501224	1.223884
C	0.675393	1.672575	0.372380
C	-1.257365	2.581841	1.447553
C	1.987591	-2.645584	0.356133
C	0.916019	2.888569	-0.245066
C	-1.032842	3.809555	0.838600
C	0.054445	3.949603	-0.005763
C	2.872140	-3.184608	1.295186
C	2.295519	-2.764657	-1.000595
C	4.031457	-3.825528	0.894471
C	3.458052	-3.417824	-1.388278
C	4.333998	-3.951561	-0.454743
H	-2.914044	0.145571	1.004203
H	-3.939560	-1.920729	1.045074
H	-2.853706	-2.635245	-0.132062
H	-1.427986	0.327139	-1.493588
H	-2.832178	1.214987	-0.955676
H	-5.061682	-0.611758	-0.685282
H	-4.819366	-2.159807	-1.483391
H	-2.769679	-1.353576	-2.553025
H	-3.866255	0.006290	-2.735408
H	0.189004	-0.179873	2.394011
H	-1.471104	0.267072	2.613849
H	0.917953	-1.798869	1.854579
H	1.355095	0.851216	0.181069
H	-2.110887	2.469831	2.105021
H	1.767222	3.005531	-0.901816
H	-1.701900	4.639003	1.022485
H	2.647452	-3.094336	2.351692
H	1.655494	-2.346556	-1.760437
H	4.698620	-4.229186	1.644909
H	3.679907	-3.498585	-2.444652
H	5.237830	-4.453934	-0.772111

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	1.734044
O2	C11	1.227125
N3	C5	1.464319
N3	C10	1.461826
N3	C11	1.365992
N4	C11	1.371346
N4	H35	1.008025
N4	C15	1.395719
C5	C6	1.538622
C5	C7	1.553169
C5	H24	1.089970
C6	H26	1.089386
C6	H25	1.090582
C6	C8	1.526001
C7	H27	1.088727
C7	H28	1.091128
C7	C9	1.530868
C8	H29	1.093550
C8	C9	1.527583
C8	H30	1.090474
C9	H32	1.090685
C9	H31	1.091939
C10	C12	1.508448
C10	H34	1.090290
C10	H33	1.087588
C12	C13	1.393027
C12	C14	1.389081
C13	C16	1.384840
C13	H36	1.083155
C14	H37	1.083194
C14	C17	1.388710
C15	C19	1.398140
C15	C20	1.396320
C16	H38	1.081456
C16	C18	1.387577
C17	H39	1.081405
C17	C18	1.383747
C19	C21	1.383968
C19	H40	1.083900
C20	H41	1.077868
C20	C22	1.388671
C21	H42	1.082222
C21	C23	1.388450
C22	H43	1.082436
C22	C23	1.386955
C23	H44	1.081672

Solvation input


CPCM Dielectric	-0.03814065Eh
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	-1381.72514875	Eh
Nuclear Repulsion	2008.37040608	Eh
Electronic Energy	-3390.09555483	Eh
One Electron Energy	-5876.95618484	Eh
Two Electron Energy	2486.86063001	Eh
Potential Energy	-2758.58414940	Eh
Kinetic Energy	1376.85900066	Eh
Virial Ratio	2.00353424
Dispersion correction	-0.023026670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.16995	12.97988	-0.19007
y	-21.77885	22.23852	0.45967
z	1.16152	1.36509	2.52661
μ [Debye]			6.54540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.72514875	Eh
Final Single Point Energy	-1381.74817542
CPCM Dielectric	-0.03814065	Eh
Nuclear Repulsion	2008.37040608	Eh
Dispersion correction	-0.023026670	Eh

Report data

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