imazalil_CONF82_octanol

Title:	imazalil_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212526
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_CONF82_octanol
Cl	0.488821	-1.922540	-1.954362
Cl	5.231672	-0.745808	0.229132
O	-1.067822	1.470822	0.395213
N	-2.868900	-0.760436	0.612342
N	-4.950986	-0.070305	0.811055
C	-0.716049	0.205981	-0.085277
C	-1.438651	-0.819806	0.787429
C	0.778071	-0.032119	-0.027425
C	1.411008	-0.978278	-0.827460
C	1.570725	0.679716	0.867304
C	-3.596352	-1.448406	-0.320153
C	-3.728998	0.059673	1.254831
C	-0.876113	2.518026	-0.522864
C	2.775455	-1.210460	-0.761524
C	2.936735	0.472559	0.957843
C	3.527526	-0.473316	0.137105
C	-4.880007	-1.010324	-0.177658
C	-1.190925	3.831698	0.102640
C	-1.572190	4.039752	1.356034
H	-1.060338	0.084341	-1.122173
H	-1.101415	-1.827495	0.548852
H	-1.197662	-0.644174	1.837030
H	1.112420	1.421649	1.507962
H	-3.150103	-2.177704	-0.976554
H	-3.407908	0.722043	2.043555
H	0.158098	2.544968	-0.895716
H	-1.511914	2.375819	-1.408747
H	3.239288	-1.949810	-1.399813
H	3.527660	1.043972	1.660162
H	-5.752230	-1.328498	-0.727838
H	-1.082004	4.675712	-0.571182
H	-1.775009	5.043738	1.705950
H	-1.699732	3.242607	2.076473

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	1.735502
Cl2	C16	1.728246
O3	C13	1.405793
O3	C6	1.398012
N4	C7	1.442149
N4	C11	1.368224
N4	C12	1.350977
N5	C17	1.366099
N5	C12	1.306555
C6	C7	1.528401
C6	C8	1.514078
C6	H20	1.099311
C7	H22	1.091139
C7	H21	1.089075
C8	C9	1.391360
C8	C10	1.391240
C9	C14	1.385630
C10	C15	1.384592
C10	H23	1.082105
C11	C17	1.363815
C11	H24	1.077904
C12	H25	1.078850
C13	C18	1.488656
C13	H26	1.099699
C13	H27	1.099661
C14	C16	1.384387
C14	H28	1.081292
C15	C16	1.384675
C15	H29	1.081183
C17	H30	1.079215
C18	C19	1.326516
C18	H31	1.085477
C19	H32	1.082388
C19	H33	1.082007

Solvation input


CPCM Dielectric	-0.02384702Eh
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	-1647.10809132	Eh
Nuclear Repulsion	1632.41348604	Eh
Electronic Energy	-3279.52157736	Eh
One Electron Energy	-5500.58513600	Eh
Two Electron Energy	2221.06355864	Eh
Potential Energy	-3289.69237055	Eh
Kinetic Energy	1642.58427923	Eh
Virial Ratio	2.00275408
Dispersion correction	-0.016835123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.67284	22.59171	1.91887
y	15.98311	-15.99809	-0.01498
z	6.26071	-6.62189	-0.36118
μ [Debye]			4.96317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10809132	Eh
Final Single Point Energy	-1647.12492644
CPCM Dielectric	-0.02384702	Eh
Nuclear Repulsion	1632.41348604	Eh
Dispersion correction	-0.016835123	Eh

Report data

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