cumyluron_CONF6_octanol

Title:	cumyluron_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379600
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_CONF6_octanol
Cl	-1.763614	0.761722	2.226074
O	1.244228	-3.179030	-0.319377
N	2.503810	-1.315805	-0.272359
N	0.567946	-1.461193	1.001138
C	2.825227	0.090184	-0.035087
C	1.655084	0.984496	-0.450835
C	4.011670	0.413789	-0.949596
C	3.273236	0.305111	1.414173
C	1.291565	2.115318	0.273045
C	0.946862	0.694009	-1.618742
C	1.418391	-2.038536	0.108903
C	-0.777315	-1.956824	1.194244
C	0.249704	2.932103	-0.153118
C	-0.092215	1.504818	-2.044357
C	-0.447201	2.630699	-1.310919
C	-1.777879	-1.204928	0.353475
C	-2.275108	0.040853	0.728016
C	-2.197620	-1.718961	-0.870896
C	-3.170510	0.744357	-0.061869
C	-3.085744	-1.027272	-1.680432
C	-3.576821	0.203932	-1.271704
H	3.764132	0.246029	-1.998710
H	4.874351	-0.206010	-0.696272
H	4.080515	-0.389500	1.644965
H	2.479371	0.139779	2.143295
H	3.656644	1.313160	1.568646
H	3.135276	-1.826951	-0.870009
H	1.810813	2.375849	1.185626
H	1.203786	-0.180787	-2.203478
H	0.706611	-0.496051	1.252034
H	-1.033338	-1.889767	2.251970
H	-0.800235	-3.012645	0.935127
H	-0.017792	3.802505	0.432376
H	-0.629929	1.255046	-2.950119
H	-1.264041	3.260645	-1.639100
H	-1.816378	-2.681660	-1.189235
H	-3.543179	1.707259	0.260435
H	-3.395501	-1.450768	-2.626727
H	-4.274496	0.751072	-1.891994
H	4.303305	1.456885	-0.835149

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	1.739384
O2	C11	1.230643
N3	C5	1.461647
N3	C11	1.358615
N3	H27	1.008566
N4	H30	1.006815
N4	C11	1.361126
N4	C12	1.446605
C5	C6	1.530319
C5	C8	1.532077
C5	C7	1.532545
C6	C9	1.391009
C6	C10	1.396412
C7	H40	1.089127
C7	H22	1.090898
C7	H23	1.092036
C8	H25	1.090493
C8	H26	1.089507
C8	H24	1.089701
C9	H28	1.081804
C9	C13	1.390765
C10	H29	1.083141
C10	C14	1.385006
C12	C16	1.507769
C12	H32	1.087394
C12	H31	1.090334
C13	C15	1.384566
C13	H33	1.082570
C14	C15	1.389804
C14	H34	1.082556
C15	H35	1.082480
C16	C17	1.392655
C16	C18	1.392658
C17	C19	1.385850
C18	C20	1.386559
C18	H36	1.083270
C19	H37	1.081639
C19	C21	1.385947
C20	C21	1.387112
C20	H38	1.082022
C21	H39	1.082069

Solvation input


CPCM Dielectric	-0.02943455Eh
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	-1304.32225213	Eh
Nuclear Repulsion	1893.74251683	Eh
Electronic Energy	-3198.06476896	Eh
One Electron Energy	-5545.55350029	Eh
Two Electron Energy	2347.48873134	Eh
Potential Energy	-2604.14617745	Eh
Kinetic Energy	1299.82392532	Eh
Virial Ratio	2.00346072
Dispersion correction	-0.025962901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.20602	-15.01603	0.19000
y	2.93690	-0.99185	1.94505
z	-8.01023	7.75516	-0.25507
μ [Debye]			5.00958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.32225213	Eh
Final Single Point Energy	-1304.34821503
CPCM Dielectric	-0.02943455	Eh
Nuclear Repulsion	1893.74251683	Eh
Dispersion correction	-0.025962901	Eh

Report data

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