imazalil_CONF107_octanol

Title:	imazalil_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212580
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_CONF107_octanol
Cl	0.671218	0.109919	2.527882
Cl	5.267964	-0.897146	0.016202
O	-1.145135	1.201948	0.381580
N	-2.864337	-1.004694	-0.218980
N	-4.977530	-0.401932	-0.064961
C	-0.671529	0.098466	-0.341473
C	-1.464704	-1.128601	0.106685
C	0.817731	-0.131816	-0.188592
C	1.495080	-0.154858	1.028914
C	1.570847	-0.350313	-1.338465
C	-3.435987	-1.281808	-1.430291
C	-3.830587	-0.468561	0.558297
C	-0.694595	2.450697	-0.084782
C	2.860411	-0.388677	1.100321
C	2.933231	-0.591587	-1.300215
C	3.567004	-0.606924	-0.070045
C	-4.742230	-0.906744	-1.312423
C	-1.454054	2.988425	-1.256652
C	-2.586932	2.507018	-1.750740
H	-0.859934	0.234429	-1.416109
H	-1.067726	-2.015307	-0.386182
H	-1.369402	-1.284140	1.180707
H	1.073328	-0.324277	-2.300279
H	-2.879668	-1.720074	-2.242645
H	-3.641675	-0.153573	1.573153
H	-0.785837	3.150157	0.751926
H	0.375447	2.427880	-0.330765
H	3.362363	-0.401132	2.057891
H	3.486393	-0.753951	-2.214767
H	-5.522045	-0.981700	-2.054706
H	-1.007267	3.871354	-1.704950
H	-3.064143	2.980302	-2.598952
H	-3.086734	1.637734	-1.342231

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	1.730827
Cl2	C16	1.727696
O3	C13	1.407073
O3	C6	1.401706
N4	C7	1.442353
N4	C11	1.367790
N4	C12	1.351013
N5	C17	1.366149
N5	C12	1.307046
C6	C7	1.528288
C6	C8	1.514694
C6	H20	1.099466
C7	H22	1.089403
C7	H21	1.089384
C8	C9	1.393432
C8	C10	1.391809
C9	C14	1.387047
C10	C15	1.384112
C10	H23	1.083185
C11	C17	1.364125
C11	H24	1.077723
C12	H25	1.079277
C13	C18	1.496399
C13	H27	1.098189
C13	H26	1.094372
C14	C16	1.384436
C14	H28	1.081227
C15	C16	1.383915
C15	H29	1.081090
C17	H30	1.079219
C18	C19	1.326382
C18	H31	1.086349
C19	H33	1.082745
C19	H32	1.082216

Solvation input


CPCM Dielectric	-0.02550457Eh
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	-1647.10342810	Eh
Nuclear Repulsion	1657.75474920	Eh
Electronic Energy	-3304.85817730	Eh
One Electron Energy	-5551.62436640	Eh
Two Electron Energy	2246.76618910	Eh
Potential Energy	-3289.69937582	Eh
Kinetic Energy	1642.59594772	Eh
Virial Ratio	2.00274412
Dispersion correction	-0.018148689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.07782	24.24814	2.17032
y	7.22421	-7.49143	-0.26722
z	-13.96063	12.75307	-1.20756
μ [Debye]			6.34936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.1034281	Eh
Final Single Point Energy	-1647.12157679
CPCM Dielectric	-0.02550457	Eh
Nuclear Repulsion	1657.7547492	Eh
Dispersion correction	-0.018148689	Eh

Report data

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