cumyluron_CONF18_octanol

Title:	cumyluron_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379624
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_CONF18_octanol
Cl	-2.293984	1.182819	-0.553313
O	0.872667	-2.701896	1.153136
N	2.189896	-1.110677	0.236396
N	0.040175	-0.608520	0.956121
C	2.378462	-0.005791	-0.708018
C	2.117952	1.335753	-0.024727
C	1.522522	-0.221541	-1.959673
C	3.854360	-0.042234	-1.116371
C	1.415253	2.362368	-0.649829
C	2.619558	1.563682	1.257967
C	1.010327	-1.536834	0.783163
C	-1.289327	-0.963791	1.387530
C	1.217534	3.582345	-0.012120
C	2.425497	2.779139	1.893721
C	1.720698	3.795969	1.260623
C	-2.175636	-1.407416	0.251062
C	-2.678843	-0.509755	-0.687652
C	-2.500845	-2.750886	0.087856
C	-3.485202	-0.914757	-1.738769
C	-3.304400	-3.179430	-0.958565
C	-3.797403	-2.259680	-1.871769
H	1.721634	-1.214820	-2.363542
H	1.761165	0.500041	-2.740975
H	4.094263	-0.984099	-1.615753
H	4.511839	0.062781	-0.252402
H	4.075403	0.768807	-1.809270
H	2.835413	-1.876806	0.107464
H	1.004852	2.224731	-1.640934
H	3.158668	0.776398	1.770408
H	0.190396	0.340784	0.657103
H	-1.720743	-0.098030	1.890638
H	-1.232176	-1.755019	2.133230
H	0.663954	4.363854	-0.517156
H	2.821621	2.932934	2.889592
H	1.563725	4.744424	1.758333
H	-2.118173	-3.470746	0.801124
H	-3.866078	-0.190154	-2.446321
H	-3.544504	-4.229650	-1.060474
H	-4.427773	-2.581347	-2.690454
H	0.453281	-0.152798	-1.755766

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	1.740968
O2	C11	1.230122
N3	C11	1.368191
N3	H27	1.010084
N3	C5	1.465690
N4	C11	1.353838
N4	H30	1.006557
N4	C12	1.442188
C5	C8	1.531782
C5	C7	1.531608
C5	C6	1.527905
C6	C10	1.396017
C6	C9	1.392292
C7	H23	1.089983
C7	H22	1.090577
C7	H40	1.090679
C8	H26	1.089384
C8	H25	1.090756
C8	H24	1.092724
C9	C13	1.390723
C9	H28	1.081509
C10	C14	1.385344
C10	H29	1.083075
C12	C16	1.507948
C12	H32	1.088750
C12	H31	1.090312
C13	C15	1.385166
C13	H33	1.082713
C14	C15	1.389783
C14	H34	1.082740
C15	H35	1.082554
C16	C18	1.391872
C16	C17	1.392909
C17	C19	1.385312
C18	C20	1.387209
C18	H36	1.083230
C19	H37	1.082010
C19	C21	1.387075
C20	H38	1.082126
C20	C21	1.386699
C21	H39	1.082165

Solvation input


CPCM Dielectric	-0.02805243Eh
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	-1304.32370395	Eh
Nuclear Repulsion	1829.49624029	Eh
Electronic Energy	-3133.81994424	Eh
One Electron Energy	-5416.95149615	Eh
Two Electron Energy	2283.13155190	Eh
Potential Energy	-2604.14323167	Eh
Kinetic Energy	1299.81952772	Eh
Virial Ratio	2.00346523
Dispersion correction	-0.022602756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.93772	-14.87094	0.06678
y	-1.17669	2.36579	1.18910
z	-4.32465	3.16163	-1.16302
μ [Debye]			4.23117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.32370395	Eh
Final Single Point Energy	-1304.34630671
CPCM Dielectric	-0.02805243	Eh
Nuclear Repulsion	1829.49624029	Eh
Dispersion correction	-0.022602756	Eh

Report data

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