pencycuron_CONF74_water

Title:	pencycuron_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396695
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_CONF74_water
Cl	0.999878	5.314077	-0.847226
O	-0.622031	-2.847909	-0.440577
N	-1.280669	-0.958122	0.628552
N	0.965237	-1.520373	0.503204
C	-2.657714	-1.177718	0.171096
C	-2.913944	-0.958667	-1.322826
C	-3.705592	-0.265067	0.804501
C	-4.440958	-0.997958	-1.422079
C	-4.957011	-0.524930	-0.042798
C	-0.950467	0.128693	1.525971
C	-0.334968	-1.833319	0.189303
C	-0.467428	1.409878	0.883466
C	-0.311471	1.562849	-0.487294
C	-0.150285	2.485015	1.712363
C	2.086489	-2.289123	0.168137
C	0.136481	2.762189	-1.027828
C	0.300317	3.685628	1.192125
C	0.438217	3.814303	-0.182835
C	3.258568	-1.610993	-0.169270
C	2.102496	-3.682690	0.225697
C	4.421138	-2.309494	-0.452457
C	3.268694	-4.372062	-0.075337
C	4.432656	-3.697151	-0.416564
H	-2.931722	-2.209436	0.415562
H	-2.432335	-1.695905	-1.962932
H	-2.539731	0.026323	-1.612238
H	-3.404203	0.781056	0.702883
H	-3.868795	-0.462464	1.864761
H	-4.780621	-2.014945	-1.624686
H	-4.807706	-0.376604	-2.239116
H	-5.572268	0.371509	-0.116638
H	-5.577416	-1.294197	0.418771
H	-0.206556	-0.212988	2.249982
H	-1.824041	0.352156	2.135336
H	1.183357	-0.562397	0.731907
H	-0.534873	0.747455	-1.162205
H	-0.256846	2.385623	2.786295
H	0.248296	2.862871	-2.098905
H	0.540388	4.508805	1.851288
H	3.256255	-0.527718	-0.209149
H	1.224554	-4.236448	0.522726
H	5.318839	-1.762104	-0.709355
H	3.264685	-5.453405	-0.027849
H	5.337472	-4.244766	-0.643965

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	1.733840
O2	C11	1.228229
N3	C5	1.467563
N3	C11	1.361345
N3	C10	1.447605
N4	H35	1.008761
N4	C15	1.400162
N4	C11	1.373682
C5	H24	1.095119
C5	C6	1.531483
C5	C7	1.527148
C6	H25	1.088670
C6	C8	1.530741
C6	H26	1.092703
C7	H28	1.090758
C7	H27	1.093405
C7	C9	1.533458
C8	C9	1.546765
C8	H29	1.091184
C8	H30	1.090016
C9	H32	1.090743
C9	H31	1.089769
C10	C12	1.512473
C10	H34	1.088298
C10	H33	1.092859
C12	C13	1.388058
C12	C14	1.394120
C13	H36	1.081795
C13	C16	1.389696
C14	H37	1.083773
C14	C17	1.383894
C15	C20	1.394847
C15	C19	1.395519
C16	C18	1.382751
C16	H38	1.081594
C17	H39	1.081550
C17	C18	1.387836
C19	C21	1.385521
C19	H40	1.084011
C20	C22	1.387758
C20	H41	1.079656
C21	C23	1.388169
C21	H42	1.082358
C22	H43	1.082393
C22	C23	1.388074
C23	H44	1.081797

Solvation input


CPCM Dielectric	-0.03742649Eh
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	-1381.72642816	Eh
Nuclear Repulsion	1993.45005691	Eh
Electronic Energy	-3375.17648507	Eh
One Electron Energy	-5846.41760654	Eh
Two Electron Energy	2471.24112147	Eh
Potential Energy	-2758.57267103	Eh
Kinetic Energy	1376.84624287	Eh
Virial Ratio	2.00354447
Dispersion correction	-0.022091911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.42588	17.99993	-0.42595
y	-19.42710	20.80511	1.37801
z	2.59098	-0.98569	1.60529
μ [Debye]			5.48539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.72642816	Eh
Final Single Point Energy	-1381.74852007
CPCM Dielectric	-0.03742649	Eh
Nuclear Repulsion	1993.45005691	Eh
Dispersion correction	-0.022091911	Eh

Report data

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