imazalil_CONF41_water

Title:	imazalil_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212479
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_CONF41_water
Cl	-0.137922	-0.458293	-2.071873
Cl	4.038653	-2.403703	0.628267
O	-0.300061	2.557366	1.022933
N	-2.290106	-0.517268	0.605621
N	-3.298448	-1.888197	-0.798577
C	-0.670238	1.345680	0.406617
C	-1.845552	0.728152	1.182313
C	0.520550	0.422098	0.416037
C	0.829239	-0.432968	-0.636622
C	1.332808	0.362772	1.546393
C	-1.776394	-1.763412	0.842903
C	-3.182340	-0.648733	-0.400858
C	-0.985825	3.703017	0.538708
C	1.909170	-1.302299	-0.587070
C	2.413248	-0.497066	1.628681
C	2.692470	-1.322742	0.552127
C	-2.416424	-2.593638	-0.027657
C	-0.563363	4.067778	-0.848763
C	-1.411592	4.256607	-1.851431
H	-0.988907	1.523826	-0.626703
H	-1.558460	0.555117	2.219745
H	-2.688716	1.419739	1.190622
H	1.118066	1.001384	2.392866
H	-1.034569	-1.948941	1.601953
H	-3.733241	0.194204	-0.790199
H	-2.073587	3.575249	0.585567
H	-0.728833	4.506752	1.231586
H	2.129616	-1.950808	-1.423334
H	3.024384	-0.520483	2.519868
H	-2.291848	-3.659847	-0.133428
H	0.503379	4.195156	-1.007225
H	-1.070497	4.550734	-2.835417
H	-2.481626	4.134066	-1.725752

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	1.730892
Cl2	C16	1.728144
O3	C13	1.420304
O3	C6	1.408921
N4	C7	1.442662
N4	C11	1.368604
N4	C12	1.351431
N5	C17	1.367454
N5	C12	1.306879
C6	C7	1.537663
C6	C8	1.507006
C6	H20	1.095918
C7	H22	1.090544
C7	H21	1.090242
C8	C10	1.393193
C8	C9	1.390869
C9	C14	1.387243
C10	C15	1.383273
C10	H23	1.081876
C11	C17	1.362640
C11	H24	1.077442
C12	H25	1.079639
C13	C18	1.495527
C13	H26	1.096242
C13	H27	1.091840
C14	C16	1.382659
C14	H28	1.080971
C15	C16	1.385162
C15	H29	1.080856
C17	H30	1.078660
C18	C19	1.326835
C18	H31	1.085944
C19	H33	1.084336
C19	H32	1.082167

Solvation input


CPCM Dielectric	-0.02951256Eh
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	-1647.09447595	Eh
Nuclear Repulsion	1691.78102930	Eh
Electronic Energy	-3338.87550524	Eh
One Electron Energy	-5620.19123567	Eh
Two Electron Energy	2281.31573043	Eh
Potential Energy	-3289.69764786	Eh
Kinetic Energy	1642.60317191	Eh
Virial Ratio	2.00273426
Dispersion correction	-0.018545651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.60035	16.83902	0.23866
y	20.37506	-18.27390	2.10116
z	4.99362	-3.55030	1.44333
μ [Debye]			6.50771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09447595	Eh
Final Single Point Energy	-1647.1130216
CPCM Dielectric	-0.02951256	Eh
Nuclear Repulsion	1691.7810293	Eh
Dispersion correction	-0.018545651	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License