diniconazole_Z_CONF3_octanol

Title:	diniconazole_Z_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209767
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diniconazole_Z_CONF3_octanol
Cl	-1.011484	-0.931011	-2.128445
Cl	-5.482596	-0.125318	0.692445
O	3.341646	0.429128	-1.609334
N	1.230260	-0.816051	0.060929
N	1.963400	-1.739063	-0.578725
N	0.730881	-2.702726	1.011825
C	3.605120	1.234008	0.713091
C	2.708818	1.101661	-0.547803
C	4.861089	2.005080	0.295809
C	4.033078	-0.107181	1.310078
C	2.859896	2.046404	1.772906
C	1.321174	0.549616	-0.289182
C	0.231670	1.311088	-0.368337
C	-1.168462	0.916729	-0.146086
C	0.500135	-1.414905	1.015004
C	-1.827914	-0.077347	-0.868883
C	-1.903150	1.598663	0.823924
C	1.629773	-2.852275	0.018848
C	-3.152016	-0.404022	-0.618878
C	-3.223254	1.291102	1.095962
C	-3.835161	0.282016	0.370244
H	2.545045	2.125340	-0.900366
H	5.444662	1.463685	-0.449633
H	4.611737	2.983434	-0.123140
H	5.508049	2.175707	1.158611
H	4.748459	0.065793	2.116833
H	4.528262	-0.749639	0.580604
H	3.203997	-0.663478	1.749024
H	2.512886	3.005118	1.379466
H	3.517669	2.261513	2.616932
H	1.990721	1.518135	2.169223
H	0.388572	2.365610	-0.564717
H	3.241170	-0.525075	-1.475445
H	-0.151894	-0.881945	1.688215
H	-1.420268	2.386265	1.388097
H	2.049795	-3.802666	-0.269219
H	-3.641117	-1.178977	-1.192431
H	-3.761522	1.830991	1.862249

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	1.726788
Cl2	C21	1.727361
O3	C8	1.406990
O3	H33	0.968775
N4	C12	1.412760
N4	C15	1.342374
N4	N5	1.341120
N5	C18	1.306768
N6	C18	1.347730
N6	C15	1.308334
C7	C8	1.552652
C7	C9	1.531710
C7	C11	1.529233
C7	C10	1.529160
C8	C12	1.515650
C8	H22	1.095007
C9	H24	1.093102
C9	H25	1.091832
C9	H23	1.090573
C10	H26	1.092036
C10	H27	1.090913
C10	H28	1.090649
C11	H29	1.092860
C11	H31	1.091605
C11	H30	1.091475
C12	C13	1.331587
C13	C14	1.471490
C13	H32	1.084066
C14	C17	1.394891
C14	C16	1.394812
C15	H34	1.078147
C16	C19	1.386530
C17	C20	1.382488
C17	H35	1.082489
C18	H36	1.078260
C19	C21	1.384087
C19	H37	1.081082
C20	C21	1.385407
C20	H38	1.080929

Solvation input


CPCM Dielectric	-0.02324052Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1741.79926371	Eh
Nuclear Repulsion	2004.52076049	Eh
Electronic Energy	-3746.32002419	Eh
One Electron Energy	-6371.11323087	Eh
Two Electron Energy	2624.79320668	Eh
Potential Energy	-3478.70759088	Eh
Kinetic Energy	1736.90832718	Eh
Virial Ratio	2.00281589
Dispersion correction	-0.023171925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.18272	-42.47291	-0.29018
y	14.88137	-13.35351	1.52785
z	13.03498	-11.80258	1.23240
μ [Debye]			5.04362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.79926371	Eh
Final Single Point Energy	-1741.82243563
CPCM Dielectric	-0.02324052	Eh
Nuclear Repulsion	2004.52076049	Eh
Dispersion correction	-0.023171925	Eh

Report data

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