diclocymet_CONF5_octanol

Title:	diclocymet_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400078
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_CONF5_octanol
Cl	1.076139	1.678878	1.375732
Cl	5.353604	-0.000299	-1.337622
O	-1.236780	-1.189592	-1.423128
N	-1.110146	-0.393659	0.678338
N	-2.311888	2.859096	0.273677
C	-4.192072	0.001437	-0.479898
C	-2.773315	0.550414	-0.845972
C	-5.224142	1.035674	-0.930852
C	-4.432765	-1.301908	-1.239516
C	-4.335362	-0.242181	1.019991
C	-1.624109	-0.422831	-0.557170
C	-0.031742	-1.274436	1.083784
C	1.302458	-0.887970	0.474390
C	-2.525740	1.843690	-0.222660
C	0.023885	-1.371507	2.602485
C	1.881761	0.375057	0.564355
C	2.025800	-1.863915	-0.204675
C	3.121738	0.659280	0.011573
C	3.268613	-1.617187	-0.762394
C	3.805886	-0.347024	-0.647574
H	-2.757196	0.720365	-1.926877
H	-5.126584	1.981235	-0.393678
H	-5.141200	1.245949	-1.999142
H	-6.232322	0.661911	-0.744548
H	-3.760884	-2.101820	-0.927042
H	-5.451079	-1.647080	-1.052607
H	-4.322492	-1.168676	-2.317419
H	-5.357587	-0.551788	1.243712
H	-4.137261	0.657655	1.607300
H	-3.675264	-1.033310	1.378077
H	-0.267084	-2.270927	0.704189
H	-1.456093	0.270405	1.354488
H	0.242546	-0.415873	3.077900
H	0.796978	-2.078922	2.898902
H	-0.928252	-1.735686	2.990531
H	1.600290	-2.855237	-0.300100
H	3.544657	1.650933	0.097751
H	3.799974	-2.401953	-1.282857

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	1.734159
Cl2	C20	1.729687
O3	C11	1.219766
N4	C12	1.450210
N4	H32	1.008880
N4	C11	1.338465
N5	C14	1.150275
C6	C10	1.526286
C6	C9	1.527632
C6	C7	1.564691
C6	C8	1.529109
C7	H21	1.094303
C7	C14	1.456837
C7	C11	1.533391
C8	H24	1.091254
C8	H23	1.091943
C8	H22	1.091860
C9	H27	1.091689
C9	H26	1.091349
C9	H25	1.090378
C10	H28	1.091261
C10	H30	1.090798
C10	H29	1.092648
C12	C13	1.516841
C12	H31	1.092004
C12	C15	1.522816
C13	C16	1.392452
C13	C17	1.391697
C15	H34	1.089023
C15	H35	1.090766
C15	H33	1.089527
C16	C18	1.387045
C17	C19	1.384380
C17	H36	1.082998
C18	C20	1.383901
C18	H37	1.081510
C19	H38	1.081242
C19	C20	1.383893

Solvation input


CPCM Dielectric	-0.02989104Eh
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	-1687.69632714	Eh
Nuclear Repulsion	1827.55313672	Eh
Electronic Energy	-3515.24946386	Eh
One Electron Energy	-5944.53145577	Eh
Two Electron Energy	2429.28199191	Eh
Potential Energy	-3370.56753097	Eh
Kinetic Energy	1682.87120383	Eh
Virial Ratio	2.00286720
Dispersion correction	-0.021855614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.12046	43.85917	-1.26129
y	-12.89221	11.21003	-1.68217
z	4.30755	-3.25138	1.05617
μ [Debye]			5.98055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.69632714	Eh
Final Single Point Energy	-1687.71818276
CPCM Dielectric	-0.02989104	Eh
Nuclear Repulsion	1827.55313672	Eh
Dispersion correction	-0.021855614	Eh

Report data

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