imazalil_CONF94_octanol

Title:	imazalil_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212517
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H14Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
imazalil_CONF94_octanol
Cl	0.480027	0.332063	2.603594
Cl	5.208693	-0.629092	0.330726
O	-1.293548	1.180432	0.318815
N	-2.899789	-1.156164	-0.220456
N	-4.677433	-1.568346	-1.457147
C	-0.754550	0.045728	-0.298508
C	-1.519936	-1.175603	0.204910
C	0.737007	-0.103847	-0.079986
C	1.370411	0.001094	1.156575
C	1.541258	-0.374571	-1.183249
C	-3.921483	-0.422087	0.314312
C	-3.407324	-1.819088	-1.283602
C	-0.943059	2.408353	-0.291976
C	2.741886	-0.157532	1.291178
C	2.911163	-0.545128	-1.081509
C	3.499968	-0.431365	0.165745
C	-5.010506	-0.693891	-0.461326
C	-1.572816	2.569980	-1.639596
C	-0.891089	2.816251	-2.750765
H	-0.908133	0.091091	-1.386126
H	-1.056915	-2.077359	-0.194597
H	-1.481780	-1.245828	1.291644
H	1.079336	-0.452070	-2.160043
H	-3.794780	0.205933	1.179486
H	-2.800019	-2.478862	-1.885470
H	-1.306334	3.183926	0.386367
H	0.145785	2.528360	-0.360976
H	3.208451	-0.069708	2.262593
H	3.504111	-0.753970	-1.961044
H	-6.013118	-0.309483	-0.351794
H	-2.655269	2.480759	-1.675181
H	-1.387320	2.948463	-3.703965
H	0.190001	2.901864	-2.750851

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	C9	1.730950
Cl2	C16	1.728021
O3	C13	1.415520
O3	C6	1.399700
N4	C7	1.444060
N4	C11	1.367006
N4	C12	1.351791
N5	C17	1.366480
N5	C12	1.306203
C6	C7	1.526727
C6	C8	1.514882
C6	H20	1.099345
C7	H22	1.089669
C7	H21	1.089568
C8	C9	1.393304
C8	C10	1.391869
C9	C14	1.387164
C10	C15	1.384226
C10	H23	1.083284
C11	C17	1.364354
C11	H24	1.076563
C12	H25	1.079984
C13	C18	1.496261
C13	H27	1.097608
C13	H26	1.092534
C14	C16	1.384295
C14	H28	1.081223
C15	C16	1.383935
C15	H29	1.081103
C17	H30	1.079351
C18	C19	1.326687
C18	H31	1.086707
C19	H33	1.084475
C19	H32	1.082735

Solvation input


CPCM Dielectric	-0.02423275Eh
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	-1647.10391961	Eh
Nuclear Repulsion	1647.62174168	Eh
Electronic Energy	-3294.72566129	Eh
One Electron Energy	-5531.28056803	Eh
Two Electron Energy	2236.55490674	Eh
Potential Energy	-3289.70630715	Eh
Kinetic Energy	1642.60238754	Eh
Virial Ratio	2.00274049
Dispersion correction	-0.017381465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.10865	21.86916	1.76051
y	6.83116	-6.34468	0.48648
z	-14.65643	14.46755	-0.18888
μ [Debye]			4.66731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10391961	Eh
Final Single Point Energy	-1647.12130107
CPCM Dielectric	-0.02423275	Eh
Nuclear Repulsion	1647.62174168	Eh
Dispersion correction	-0.017381465	Eh

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