imazalil_CONF109_water

Title:	imazalil_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212512
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_CONF109_water
Cl	0.823063	1.517081	1.780287
Cl	3.671085	-2.568820	-0.139128
O	-1.039172	2.334894	-0.399981
N	-2.504585	-0.906695	0.333724
N	-2.184122	-3.076148	0.578223
C	-1.199665	0.957387	-0.583717
C	-2.247307	0.508638	0.441153
C	0.074198	0.148892	-0.458304
C	1.005655	0.294308	0.566841
C	0.302318	-0.863535	-1.384975
C	-3.256357	-1.521457	-0.631453
C	-1.867014	-1.884412	1.012611
C	-0.230282	2.962677	-1.361887
C	2.116009	-0.529897	0.670232
C	1.394328	-1.709958	-1.305116
C	2.294220	-1.530647	-0.269558
C	-3.053352	-2.857706	-0.455528
C	-0.057092	4.405488	-1.038953
C	-0.505048	5.029719	0.041863
H	-1.604983	0.755543	-1.586639
H	-1.919770	0.726432	1.457164
H	-3.175722	1.053005	0.269587
H	-0.401348	-0.997409	-2.197097
H	-3.867792	-0.968959	-1.325198
H	-1.197466	-1.669737	1.831124
H	0.763111	2.495233	-1.421859
H	-0.668979	2.863255	-2.366081
H	2.826258	-0.392651	1.473445
H	1.538159	-2.487237	-2.041688
H	-3.495339	-3.668735	-1.012082
H	0.503927	4.959916	-1.784133
H	-0.316184	6.085543	0.182344
H	-1.061613	4.530460	0.823268

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	1.732329
Cl2	C16	1.729327
O3	C13	1.404876
O3	C6	1.398943
N4	C7	1.442533
N4	C11	1.369182
N4	C12	1.350302
N5	C17	1.368181
N5	C12	1.307473
C6	C7	1.532739
C6	C8	1.513975
C6	H20	1.100398
C7	H22	1.089828
C7	H21	1.089492
C8	C9	1.392724
C8	C10	1.391318
C9	C14	1.386683
C10	C15	1.383942
C10	H23	1.082871
C11	C17	1.362983
C11	H24	1.077213
C12	H25	1.079047
C13	C18	1.488618
C13	H27	1.100339
C13	H26	1.099514
C14	C16	1.384364
C14	H28	1.080945
C15	C16	1.383596
C15	H29	1.080457
C17	H30	1.078366
C18	C19	1.326082
C18	H31	1.085093
C19	H32	1.081743
C19	H33	1.081489

Solvation input


CPCM Dielectric	-0.02928345Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1647.09405331	Eh
Nuclear Repulsion	1691.91620276	Eh
Electronic Energy	-3339.01025607	Eh
One Electron Energy	-5620.18122438	Eh
Two Electron Energy	2281.17096831	Eh
Potential Energy	-3289.69812467	Eh
Kinetic Energy	1642.60407136	Eh
Virial Ratio	2.00273345
Dispersion correction	-0.018685139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.47644	17.05261	-0.42384
y	13.93613	-12.27016	1.66597
z	-9.41380	7.87405	-1.53975
μ [Debye]			5.86595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09405331	Eh
Final Single Point Energy	-1647.11273845
CPCM Dielectric	-0.02928345	Eh
Nuclear Repulsion	1691.91620276	Eh
Dispersion correction	-0.018685139	Eh

Report data

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