pencycuron_CONF14_water

Title:	pencycuron_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396712
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_CONF14_water
Cl	-0.591235	5.663941	1.510275
O	1.661962	-0.742497	-1.691229
N	-0.529719	-0.591953	-1.099798
N	0.799751	-2.310995	-0.294755
C	-1.639318	-1.037205	-0.255989
C	-3.026282	-0.548845	-0.671198
C	-1.541150	-0.652466	1.237000
C	-3.867074	-0.958896	0.531137
C	-2.998032	-0.568112	1.734397
C	-0.660618	0.653674	-1.835709
C	0.701702	-1.181917	-1.060644
C	-0.631598	1.901377	-0.986465
C	-1.620366	2.867102	-1.136580
C	0.381951	2.129428	-0.058418
C	1.899657	-3.152822	-0.113042
C	-1.615303	4.031171	-0.380412
C	0.400697	3.281861	0.710930
C	-0.603311	4.224344	0.543901
C	1.768371	-4.116311	0.894039
C	3.075557	-3.127657	-0.865229
C	2.778440	-5.026689	1.144964
C	4.083547	-4.045937	-0.597541
C	3.950974	-4.998492	0.400567
H	-1.699309	-2.126970	-0.337403
H	-3.360605	-0.987453	-1.612078
H	-3.057011	0.537783	-0.773057
H	-1.035499	0.307401	1.339308
H	-0.957183	-1.376312	1.807318
H	-4.035790	-2.038444	0.515883
H	-4.845240	-0.478405	0.541989
H	-3.228182	0.451870	2.045379
H	-3.181045	-1.209074	2.596381
H	-1.587116	0.628709	-2.408870
H	0.137200	0.700532	-2.573951
H	0.012623	-2.564583	0.279795
H	-2.418269	2.711562	-1.852997
H	1.173426	1.403722	0.081006
H	-2.396710	4.767878	-0.509459
H	1.190261	3.440905	1.432837
H	0.858821	-4.149942	1.483198
H	3.217985	-2.413572	-1.658273
H	2.645006	-5.761287	1.928442
H	4.987537	-4.010228	-1.191837
H	4.743361	-5.708768	0.594201

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	1.733916
O2	C11	1.229970
N3	C11	1.366012
N3	C5	1.463377
N3	C10	1.452682
N4	H35	1.006968
N4	C11	1.367851
N4	C15	1.396956
C5	C6	1.527928
C5	H24	1.094447
C5	C7	1.544887
C6	C8	1.523379
C6	H25	1.090598
C6	H26	1.091824
C7	H27	1.089722
C7	C9	1.541760
C7	H28	1.090978
C8	C9	1.534855
C8	H30	1.089862
C8	H29	1.092759
C9	H32	1.089652
C9	H31	1.090891
C10	H33	1.089741
C10	C12	1.509576
C10	H34	1.087985
C12	C13	1.390259
C12	C14	1.393040
C13	H36	1.083557
C13	C16	1.388118
C14	H37	1.082830
C14	C17	1.385767
C15	C20	1.396123
C15	C19	1.399914
C16	C18	1.384124
C16	H38	1.081659
C17	H39	1.081599
C17	C18	1.387157
C19	H40	1.084214
C19	C21	1.382748
C20	C22	1.389582
C20	H41	1.076625
C21	H42	1.082255
C21	C23	1.389157
C22	C23	1.386058
C22	H43	1.082433
C23	H44	1.081602

Solvation input


CPCM Dielectric	-0.03565380Eh
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	-1381.72750997	Eh
Nuclear Repulsion	1992.52476495	Eh
Electronic Energy	-3374.25227491	Eh
One Electron Energy	-5844.60123444	Eh
Two Electron Energy	2470.34895953	Eh
Potential Energy	-2758.58355745	Eh
Kinetic Energy	1376.85604749	Eh
Virial Ratio	2.00353811
Dispersion correction	-0.022546278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.58798	9.12713	-2.46085
y	-24.74622	23.47645	-1.26977
z	-0.41163	1.12235	0.71073
μ [Debye]			7.26671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.72750997	Eh
Final Single Point Energy	-1381.75005624
CPCM Dielectric	-0.0356538	Eh
Nuclear Repulsion	1992.52476495	Eh
Dispersion correction	-0.022546278	Eh

Report data

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