pencycuron_CONF18_octanol

Title:	pencycuron_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396728
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_CONF18_octanol
Cl	2.010079	5.014232	-0.841277
O	-1.069667	-2.452033	-0.432201
N	-1.601693	-0.536535	0.664370
N	0.599851	-1.227127	0.508898
C	-3.023403	-0.673308	0.341644
C	-3.721378	-1.955772	0.870327
C	-3.378473	-0.582026	-1.155106
C	-4.403962	-2.593299	-0.341825
C	-4.649721	-1.416786	-1.285876
C	-1.190223	0.515567	1.573578
C	-0.717345	-1.468109	0.205599
C	-0.397706	1.639322	0.941007
C	-0.572165	2.008129	-0.388355
C	0.531102	2.334782	1.709454
C	1.714998	-1.985371	0.147596
C	0.159426	3.049159	-0.940113
C	1.270474	3.378391	1.174557
C	1.078212	3.725338	-0.152911
C	2.952310	-1.335721	0.210142
C	1.681659	-3.330321	-0.225197
C	4.123107	-2.005211	-0.097549
C	2.864815	-3.986830	-0.537915
C	4.089340	-3.339181	-0.481289
H	-3.491952	0.179539	0.830391
H	-4.469627	-1.669171	1.612543
H	-3.032256	-2.633341	1.372877
H	-2.591386	-1.007062	-1.777233
H	-3.516837	0.453804	-1.470010
H	-5.319880	-3.124005	-0.077402
H	-3.737771	-3.315589	-0.817764
H	-4.846576	-1.725362	-2.313808
H	-5.518445	-0.842747	-0.949736
H	-0.622789	0.100933	2.412604
H	-2.091646	0.933600	2.022290
H	0.843790	-0.320026	0.874227
H	-1.279425	1.478645	-1.014569
H	0.691188	2.053860	2.744000
H	0.015453	3.324005	-1.976579
H	1.993042	3.902953	1.785305
H	2.993166	-0.292053	0.502475
H	0.752053	-3.873492	-0.268227
H	5.065721	-1.475901	-0.039482
H	2.819134	-5.029464	-0.826240
H	5.002763	-3.864439	-0.727249

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	1.733053
O2	C11	1.224347
N3	C10	1.450133
N3	C5	1.464281
N3	C11	1.363955
N4	H35	1.007871
N4	C15	1.396075
N4	C11	1.372978
C5	C7	1.540996
C5	H24	1.088926
C5	C6	1.552865
C6	C8	1.530253
C6	H26	1.089287
C6	H25	1.092200
C7	H28	1.091445
C7	H27	1.089589
C7	C9	1.526433
C8	H29	1.091089
C8	H30	1.091802
C8	C9	1.528337
C9	H32	1.094163
C9	H31	1.091153
C10	C12	1.513623
C10	H33	1.094471
C10	H34	1.090256
C12	C14	1.391711
C12	C13	1.390560
C13	H36	1.082919
C13	C16	1.386869
C14	C17	1.386328
C14	H37	1.083896
C15	C20	1.396058
C15	C19	1.398892
C16	C18	1.386028
C16	H38	1.081910
C17	H39	1.081796
C17	C18	1.385463
C19	C21	1.383350
C19	H40	1.084606
C20	C22	1.388760
C20	H41	1.077522
C21	H42	1.082618
C21	C23	1.388479
C22	C23	1.386404
C22	H43	1.082730
C23	H44	1.082005

Solvation input


CPCM Dielectric	-0.02818610Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1381.73855970	Eh
Nuclear Repulsion	2005.53091771	Eh
Electronic Energy	-3387.26947740	Eh
One Electron Energy	-5870.82169968	Eh
Two Electron Energy	2483.55222228	Eh
Potential Energy	-2758.59107754	Eh
Kinetic Energy	1376.85251784	Eh
Virial Ratio	2.00354870
Dispersion correction	-0.022444052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.83340	21.30831	-0.52509
y	-22.52047	23.88290	1.36243
z	2.88583	-1.30972	1.57611
μ [Debye]			5.46106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.7385597	Eh
Final Single Point Energy	-1381.76100375
CPCM Dielectric	-0.0281861	Eh
Nuclear Repulsion	2005.53091771	Eh
Dispersion correction	-0.022444052	Eh

Report data

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