diclocymet_CONF94_octanol

Title:	diclocymet_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400068
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_CONF94_octanol
Cl	0.985361	0.155043	-2.156772
Cl	5.213073	1.469992	0.840997
O	-2.351061	-1.565601	-1.131528
N	-0.889928	-1.022715	0.509036
N	-5.431843	-1.167157	0.418585
C	-3.135123	1.416501	-0.024767
C	-3.089626	-0.032568	0.564334
C	-1.752056	2.050991	0.107376
C	-3.567901	1.418096	-1.487902
C	-4.130707	2.224835	0.807132
C	-2.072217	-0.954987	-0.112314
C	0.226241	-1.839533	0.054742
C	1.494712	-1.034265	0.234191
C	-4.395167	-0.672306	0.474719
C	0.236850	-3.192572	0.751880
C	1.905317	-0.093118	-0.709075
C	2.277208	-1.161249	1.377387
C	3.044507	0.677609	-0.540701
C	3.416983	-0.401089	1.581323
C	3.791686	0.513352	0.613251
H	-2.857017	0.057693	1.630795
H	-1.384134	2.016872	1.135268
H	-1.011028	1.575773	-0.535503
H	-1.803885	3.100674	-0.186262
H	-4.551184	0.964615	-1.627662
H	-3.634458	2.446812	-1.846150
H	-2.860728	0.896231	-2.132857
H	-4.158312	3.257530	0.455749
H	-3.849193	2.241763	1.862274
H	-5.146854	1.832081	0.736658
H	0.078510	-2.021961	-1.009423
H	-0.772242	-0.527481	1.381244
H	1.096621	-3.784345	0.436638
H	-0.664275	-3.744104	0.484067
H	0.258361	-3.103972	1.838027
H	1.996774	-1.874062	2.141141
H	3.340536	1.392554	-1.296124
H	4.000185	-0.526112	2.483174

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	1.733127
Cl2	C20	1.728401
O3	C11	1.220410
N4	H32	1.009878
N4	C12	1.455819
N4	C11	1.337337
N5	C14	1.150098
C6	C9	1.525799
C6	C7	1.564900
C6	C8	1.527388
C6	C10	1.528610
C7	H21	1.095259
C7	C14	1.456617
C7	C11	1.530957
C8	H23	1.090068
C8	H24	1.091212
C8	H22	1.092288
C9	H26	1.091342
C9	H25	1.091798
C9	H27	1.090139
C10	H28	1.091188
C10	H29	1.092182
C10	H30	1.091685
C12	H31	1.089748
C12	C13	1.513168
C12	C15	1.522113
C13	C17	1.391159
C13	C16	1.394312
C15	H34	1.089926
C15	H35	1.089967
C15	H33	1.090311
C16	C18	1.385685
C17	H36	1.081696
C17	C19	1.385107
C18	C20	1.384508
C18	H37	1.081408
C19	C20	1.383390
C19	H38	1.081245

Solvation input


CPCM Dielectric	-0.03885340Eh
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	-1687.69713374	Eh
Nuclear Repulsion	1817.61047018	Eh
Electronic Energy	-3505.30760392	Eh
One Electron Energy	-5923.66951301	Eh
Two Electron Energy	2418.36190909	Eh
Potential Energy	-3370.56686593	Eh
Kinetic Energy	1682.86973219	Eh
Virial Ratio	2.00286855
Dispersion correction	-0.021811764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.06687	31.59343	2.52656
y	2.03571	-0.90027	1.13544
z	7.40206	-5.11625	2.28581
μ [Debye]			9.12844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.69713374	Eh
Final Single Point Energy	-1687.7189455
CPCM Dielectric	-0.0388534	Eh
Nuclear Repulsion	1817.61047018	Eh
Dispersion correction	-0.021811764	Eh

Report data

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