diclocymet_CONF51_octanol

Title:	diclocymet_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400077
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diclocymet_CONF51_octanol
Cl	1.123618	1.623536	1.787126
Cl	4.829677	0.302081	-1.813936
O	-1.838736	-1.856141	-0.427708
N	-1.086061	-0.592722	1.290879
N	-5.347174	-1.023980	0.143193
C	-2.842694	1.008196	-1.220173
C	-3.030951	0.167677	0.087354
C	-3.156461	0.198945	-2.476631
C	-3.790346	2.204076	-1.137292
C	-1.401464	1.512869	-1.277654
C	-1.927881	-0.872501	0.288169
C	0.105186	-1.373595	1.561908
C	1.286581	-0.896756	0.736709
C	-4.319304	-0.508827	0.113590
C	0.388571	-1.437008	3.056812
C	1.808880	0.394992	0.768076
C	1.904570	-1.800111	-0.123241
C	2.892041	0.774883	-0.009060
C	2.990260	-1.455658	-0.911434
C	3.475852	-0.162196	-0.844244
H	-3.035175	0.870261	0.926728
H	-2.475987	-0.640279	-2.613558
H	-4.176276	-0.190987	-2.471775
H	-3.064285	0.841906	-3.353572
H	-3.687153	2.827389	-2.027159
H	-4.836972	1.897602	-1.074701
H	-3.571561	2.828075	-0.268241
H	-0.681792	0.703147	-1.414069
H	-1.124601	2.067455	-0.379244
H	-1.284159	2.186992	-2.127949
H	-0.109992	-2.391288	1.235113
H	-1.250609	0.232755	1.845871
H	0.567419	-0.458845	3.500510
H	1.267464	-2.053984	3.240347
H	-0.455027	-1.894590	3.574282
H	1.521998	-2.811667	-0.179301
H	3.272989	1.785994	0.040072
H	3.442190	-2.186671	-1.567712

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	C16	1.737057
Cl2	C20	1.728785
O3	C11	1.219826
N4	C12	1.449927
N4	C11	1.338792
N4	H32	1.008218
N5	C14	1.150120
C6	C9	1.528085
C6	C10	1.528117
C6	C7	1.565739
C6	C8	1.527096
C7	C11	1.529399
C7	C14	1.455404
C7	H21	1.094619
C8	H24	1.091293
C8	H22	1.089078
C8	H23	1.091830
C9	H27	1.092012
C9	H26	1.092369
C9	H25	1.091344
C10	H30	1.091423
C10	H29	1.091494
C10	H28	1.091873
C12	C13	1.517901
C12	H31	1.090319
C12	C15	1.522848
C13	C16	1.393698
C13	C17	1.391932
C15	H34	1.089402
C15	H35	1.090328
C15	H33	1.088879
C16	C18	1.386180
C17	C19	1.385142
C17	H36	1.082936
C18	H37	1.081610
C18	C20	1.384372
C19	H38	1.081352
C19	C20	1.383242

Solvation input


CPCM Dielectric	-0.03360101Eh
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	-1687.69650060	Eh
Nuclear Repulsion	1836.97980765	Eh
Electronic Energy	-3524.67630825	Eh
One Electron Energy	-5962.49410032	Eh
Two Electron Energy	2437.81779208	Eh
Potential Energy	-3370.56709770	Eh
Kinetic Energy	1682.87059711	Eh
Virial Ratio	2.00286766
Dispersion correction	-0.022415050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.70995	28.58300	1.87305
y	1.10489	0.46268	1.56756
z	-2.54329	3.80355	1.26026
μ [Debye]			6.98594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.6965006	Eh
Final Single Point Energy	-1687.71891565
CPCM Dielectric	-0.03360101	Eh
Nuclear Repulsion	1836.97980765	Eh
Dispersion correction	-0.022415050	Eh

Report data

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