diclocymet_CONF60_octanol

Title:	diclocymet_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400076
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_CONF60_octanol
Cl	1.117935	1.968456	0.572210
Cl	4.373135	-0.757804	-2.658582
O	-1.763148	-1.946278	0.171622
N	-1.007750	-0.221420	1.416167
N	-5.214446	-1.553853	1.012198
C	-3.315601	0.537548	-1.053439
C	-3.193313	-0.027817	0.398632
C	-4.518719	1.480114	-1.079846
C	-2.049315	1.328789	-1.372803
C	-3.514462	-0.565112	-2.089586
C	-1.914042	-0.830949	0.643729
C	0.257925	-0.840597	1.761094
C	1.271916	-0.757882	0.636887
C	-4.322608	-0.882589	0.736035
C	0.778540	-0.293698	3.083796
C	1.721689	0.425623	0.056287
C	1.816692	-1.942235	0.149326
C	2.671626	0.438621	-0.953857
C	2.770217	-1.966207	-0.854061
C	3.189333	-0.765415	-1.399029
H	-3.233096	0.826497	1.082577
H	-4.403049	2.298887	-0.366702
H	-4.629507	1.918516	-2.072984
H	-5.452530	0.963233	-0.848699
H	-1.167992	0.689372	-1.449633
H	-2.164035	1.831863	-2.334497
H	-1.849533	2.096069	-0.622921
H	-2.668237	-1.248731	-2.141813
H	-3.631926	-0.115033	-3.077104
H	-4.413315	-1.154167	-1.896439
H	0.058090	-1.902577	1.915086
H	-1.205195	0.701597	1.770905
H	1.700433	-0.806210	3.356017
H	0.050172	-0.475665	3.874782
H	0.985865	0.774879	3.052356
H	1.484126	-2.881423	0.573581
H	3.001924	1.374775	-1.383153
H	3.170941	-2.907320	-1.204466

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	1.735232
Cl2	C20	1.728560
O3	C11	1.220497
N4	C12	1.450616
N4	C11	1.337741
N4	H32	1.008357
N5	C14	1.149885
C6	C8	1.528601
C6	C9	1.526937
C6	C10	1.526108
C6	C7	1.563043
C7	C11	1.530238
C7	C14	1.455948
C7	H21	1.095087
C8	H24	1.092061
C8	H23	1.091235
C8	H22	1.091945
C9	H25	1.091553
C9	H26	1.091375
C9	H27	1.091309
C10	H28	1.089109
C10	H29	1.091586
C10	H30	1.091892
C12	C13	1.516199
C12	H31	1.091535
C12	C15	1.523049
C13	C17	1.391829
C13	C16	1.392866
C15	H35	1.088958
C15	H34	1.090546
C15	H33	1.089339
C16	C18	1.386701
C17	H36	1.082897
C17	C19	1.384402
C18	H37	1.081562
C18	C20	1.384161
C19	H38	1.081229
C19	C20	1.383673

Solvation input


CPCM Dielectric	-0.03543632Eh
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	-1687.69746463	Eh
Nuclear Repulsion	1835.85041959	Eh
Electronic Energy	-3523.54788422	Eh
One Electron Energy	-5960.50262778	Eh
Two Electron Energy	2436.95474356	Eh
Potential Energy	-3370.57625716	Eh
Kinetic Energy	1682.87879253	Eh
Virial Ratio	2.00286335
Dispersion correction	-0.022259199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.22209	29.78311	1.56102
y	3.24533	-1.01100	2.23434
z	3.65355	-2.79426	0.85929
μ [Debye]			7.26413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.69746463	Eh
Final Single Point Energy	-1687.71972383
CPCM Dielectric	-0.03543632	Eh
Nuclear Repulsion	1835.85041959	Eh
Dispersion correction	-0.022259199	Eh

Report data

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