pencycuron_CONF3_water

Title:	pencycuron_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396705
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_CONF3_water
Cl	1.787535	4.764028	1.424276
O	-0.613257	-2.811494	0.569143
N	-1.522719	-0.920859	-0.307365
N	0.723988	-1.382049	-0.587500
C	-2.872635	-1.302042	0.099796
C	-3.752599	-1.756452	-1.080024
C	-3.670001	-0.169507	0.799320
C	-5.162864	-1.335180	-0.685628
C	-4.937476	0.028125	-0.035872
C	-1.374806	0.291856	-1.084036
C	-0.482914	-1.766028	-0.065107
C	-0.577062	1.391575	-0.418593
C	-0.057901	2.412407	-1.209934
C	-0.349769	1.430206	0.952159
C	1.967726	-1.998910	-0.424467
C	0.661506	3.457499	-0.653429
C	0.373566	2.466456	1.526080
C	0.873533	3.472315	0.716467
C	2.159316	-3.344415	-0.104983
C	3.090397	-1.195934	-0.652051
C	3.448860	-3.852139	-0.006864
C	4.368568	-1.718699	-0.561731
C	4.560256	-3.054279	-0.232072
H	-2.768752	-2.126861	0.797640
H	-3.648969	-2.824398	-1.277200
H	-3.461646	-1.230496	-1.994205
H	-3.096012	0.750848	0.911548
H	-3.929199	-0.491849	1.808954
H	-5.581295	-2.035343	0.043097
H	-5.848241	-1.300793	-1.533445
H	-4.764421	0.776915	-0.814087
H	-5.785708	0.370370	0.558006
H	-2.374175	0.674874	-1.295895
H	-0.950926	0.080507	-2.071216
H	0.791913	-0.464612	-1.000377
H	-0.213298	2.393202	-2.282174
H	-0.728986	0.644951	1.594003
H	1.056993	4.242460	-1.283779
H	0.546422	2.479351	2.593729
H	1.324176	-4.006046	0.054630
H	2.956075	-0.149879	-0.904533
H	3.577106	-4.897547	0.243487
H	5.218124	-1.074137	-0.747200
H	5.558101	-3.465128	-0.155876

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	1.733469
O2	C11	1.229740
N3	C11	1.361688
N3	C5	1.460600
N3	C10	1.447679
N4	C15	1.397849
N4	H35	1.008351
N4	C11	1.370017
C5	H24	1.085405
C5	C6	1.540390
C5	C7	1.551696
C6	H26	1.094080
C6	H25	1.090929
C6	C8	1.523767
C7	H28	1.091077
C7	C9	1.530718
C7	H27	1.090464
C8	H30	1.090742
C8	H29	1.093779
C8	C9	1.526952
C9	H32	1.090560
C9	H31	1.093734
C10	C12	1.512809
C10	H34	1.094928
C10	H33	1.091020
C12	C14	1.390006
C12	C13	1.392066
C13	C16	1.385446
C13	H36	1.083612
C14	C17	1.387953
C14	H37	1.082772
C15	C20	1.398912
C15	C19	1.396123
C16	C18	1.386286
C16	H38	1.081626
C17	C18	1.384627
C17	H39	1.081628
C19	C21	1.389365
C19	H40	1.077354
C20	C22	1.383894
C20	H41	1.084445
C21	H42	1.082590
C21	C23	1.386543
C22	H43	1.082407
C22	C23	1.388954
C23	H44	1.081803

Solvation input


CPCM Dielectric	-0.03689989Eh
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	-1381.72819521	Eh
Nuclear Repulsion	2004.34975423	Eh
Electronic Energy	-3386.07794944	Eh
One Electron Energy	-5868.05625137	Eh
Two Electron Energy	2481.97830193	Eh
Potential Energy	-2758.58063436	Eh
Kinetic Energy	1376.85243915	Eh
Virial Ratio	2.00354123
Dispersion correction	-0.022362305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.12544	22.11996	-1.00548
y	-17.45578	19.00500	1.54923
z	-8.40041	6.73379	-1.66662
μ [Debye]			6.32326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.72819521	Eh
Final Single Point Energy	-1381.75055751
CPCM Dielectric	-0.03689989	Eh
Nuclear Repulsion	2004.34975423	Eh
Dispersion correction	-0.022362305	Eh

Report data

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