cumyluron_CONF39_octanol

Title:	cumyluron_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379616
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19ClN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
cumyluron_CONF39_octanol
Cl	-2.203061	-0.810479	2.959335
O	1.058085	-1.580485	-0.939765
N	2.081484	-0.581923	0.824597
N	0.312348	-2.012429	1.158940
C	2.892099	0.348336	0.039274
C	1.998626	1.167248	-0.893514
C	4.004499	-0.402779	-0.690440
C	3.541692	1.307172	1.041634
C	2.325398	1.408511	-2.223081
C	0.820677	1.726646	-0.395481
C	1.146472	-1.393098	0.268093
C	-0.974899	-2.495507	0.703841
C	1.499545	2.178966	-3.034642
C	-0.006112	2.493130	-1.201111
C	0.330061	2.723834	-2.529600
C	-1.910260	-1.374461	0.318403
C	-2.487784	-0.530818	1.264897
C	-2.175076	-1.101970	-1.021420
C	-3.296567	0.536479	0.908532
C	-2.977586	-0.036718	-1.401533
C	-3.537507	0.784822	-0.434632
H	4.569089	-0.995978	0.029743
H	4.704840	0.286801	-1.162526
H	2.794980	1.849557	1.624342
H	4.153550	2.041712	0.519203
H	4.187905	0.765258	1.735727
H	2.005160	-0.382908	1.810421
H	3.225521	0.989902	-2.653070
H	0.529683	1.552898	0.634243
H	0.340288	-1.695635	2.116282
H	-1.401606	-3.101555	1.502550
H	-0.836397	-3.162154	-0.145555
H	1.773785	2.344166	-4.069159
H	-0.917426	2.909406	-0.790473
H	-0.315818	3.318958	-3.162545
H	-1.739488	-1.741290	-1.778909
H	-3.732728	1.169611	1.669921
H	-3.161198	0.152336	-2.451206
H	-4.163532	1.620755	-0.718113
H	3.625980	-1.076751	-1.457492

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	C17	1.740804
O2	C11	1.225499
N3	C5	1.462604
N3	H27	1.008604
N3	C11	1.357184
N4	H30	1.008783
N4	C12	1.448269
N4	C11	1.368555
C5	C7	1.527773
C5	C6	1.529380
C5	C8	1.531686
C6	C10	1.395896
C6	C9	1.390229
C7	H22	1.090555
C7	H23	1.090350
C7	H40	1.088983
C8	H26	1.092258
C8	H25	1.089428
C8	H24	1.091471
C9	H28	1.081825
C9	C13	1.390779
C10	H29	1.084065
C10	C14	1.385683
C12	H32	1.088611
C12	C16	1.510035
C12	H31	1.089637
C13	H33	1.082924
C13	C15	1.385511
C14	H34	1.082775
C14	C15	1.389647
C15	H35	1.082567
C16	C18	1.392661
C16	C17	1.393240
C17	C19	1.385730
C18	C20	1.386820
C18	H36	1.082708
C19	C21	1.387017
C19	H37	1.082038
C20	H38	1.082251
C20	C21	1.386844
C21	H39	1.082152

Solvation input


CPCM Dielectric	-0.03412769Eh
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	-1304.32390782	Eh
Nuclear Repulsion	1845.01249080	Eh
Electronic Energy	-3149.33639862	Eh
One Electron Energy	-5449.02610128	Eh
Two Electron Energy	2299.68970266	Eh
Potential Energy	-2604.14732462	Eh
Kinetic Energy	1299.82341680	Eh
Virial Ratio	2.00346239
Dispersion correction	-0.023055178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.52752	-17.56704	-0.03952
y	7.21589	-6.36011	0.85578
z	-10.27146	11.60817	1.33671
μ [Debye]			4.03555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.32390782	Eh
Final Single Point Energy	-1304.346963
CPCM Dielectric	-0.03412769	Eh
Nuclear Repulsion	1845.0124908	Eh
Dispersion correction	-0.023055178	Eh

Report data

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