imazalil_CONF59_octanol

Title:	imazalil_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212538
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_CONF59_octanol
Cl	0.653880	-1.244251	-2.178056
Cl	5.204258	-0.574024	0.554491
O	-1.158569	1.321281	0.899895
N	-2.887250	-0.959312	0.531682
N	-4.878425	-0.965820	-0.412456
C	-0.756899	0.216334	0.130109
C	-1.451942	-1.048211	0.649565
C	0.738369	0.027734	0.220998
C	1.460521	-0.630877	-0.769653
C	1.445075	0.479329	1.331870
C	-3.756005	-0.452022	1.457103
C	-3.612035	-1.243289	-0.573982
C	-2.034236	2.224189	0.264192
C	2.830534	-0.822631	-0.683649
C	2.812734	0.299614	1.449482
C	3.495098	-0.348672	0.433746
C	-4.980841	-0.469015	0.855841
C	-1.375096	3.176156	-0.680970
C	-0.072527	3.324932	-0.882104
H	-1.033899	0.362149	-0.920521
H	-1.109104	-1.923940	0.098133
H	-1.194823	-1.207593	1.697023
H	0.919865	0.993063	2.125351
H	-3.437541	-0.139901	2.437635
H	-3.160974	-1.660409	-1.462392
H	-2.840992	1.700119	-0.264158
H	-2.526726	2.790817	1.060219
H	3.365215	-1.330213	-1.474501
H	3.335383	0.663995	2.322999
H	-5.926578	-0.156761	1.271391
H	-2.074694	3.796520	-1.234035
H	0.294514	4.052177	-1.594633
H	0.677797	2.745976	-0.359012

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	1.735078
Cl2	C16	1.728176
O3	C13	1.409310
O3	C6	1.405282
N4	C7	1.442882
N4	C11	1.366924
N4	C12	1.352202
N5	C17	1.365973
N5	C12	1.306454
C6	C7	1.533621
C6	C8	1.509853
C6	H20	1.096273
C7	H22	1.090267
C7	H21	1.090191
C8	C10	1.391908
C8	C9	1.391640
C9	C14	1.386038
C10	C15	1.384421
C10	H23	1.081379
C11	C17	1.364561
C11	H24	1.077164
C12	H25	1.080147
C13	C18	1.494670
C13	H26	1.097569
C13	H27	1.094200
C14	C16	1.383783
C14	H28	1.081189
C15	C16	1.384780
C15	H29	1.081188
C17	H30	1.079168
C18	C19	1.326377
C18	H31	1.086356
C19	H33	1.082498
C19	H32	1.082267

Solvation input


CPCM Dielectric	-0.02244973Eh
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	-1647.10526383	Eh
Nuclear Repulsion	1654.03646197	Eh
Electronic Energy	-3301.14172580	Eh
One Electron Energy	-5543.96833128	Eh
Two Electron Energy	2242.82660548	Eh
Potential Energy	-3289.68733194	Eh
Kinetic Energy	1642.58206811	Eh
Virial Ratio	2.00275371
Dispersion correction	-0.018171321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.81044	22.89678	1.08634
y	12.56867	-12.16519	0.40347
z	5.64277	-4.78101	0.86176
μ [Debye]			3.67073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10526383	Eh
Final Single Point Energy	-1647.12343515
CPCM Dielectric	-0.02244973	Eh
Nuclear Repulsion	1654.03646197	Eh
Dispersion correction	-0.018171321	Eh

Report data

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