imazalil_CONF34_octanol

Title:	imazalil_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212556
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_CONF34_octanol
Cl	1.232563	0.364194	-2.683557
Cl	3.658513	-2.879980	0.808254
O	-0.755692	2.065237	0.861692
N	-2.214448	-0.368343	0.040751
N	-2.477727	-2.367009	0.933251
C	-0.477619	1.360823	-0.319541
C	-1.730664	0.652643	-0.854970
C	0.606481	0.347284	-0.037623
C	1.399313	-0.190383	-1.046750
C	0.795407	-0.148916	1.249366
C	-2.894538	-0.182998	1.212876
C	-1.982679	-1.695414	-0.071464
C	-0.954637	3.459666	0.713081
C	2.343385	-1.176153	-0.804353
C	1.726723	-1.135379	1.523881
C	2.493513	-1.642974	0.489209
C	-3.050747	-1.429669	1.744686
C	-2.284357	3.807394	0.123391
C	-2.440345	4.550084	-0.964786
H	-0.140997	2.048386	-1.105793
H	-2.520177	1.381209	-1.039208
H	-1.506820	0.185022	-1.813762
H	0.201981	0.237835	2.065733
H	-3.214145	0.787193	1.552277
H	-1.453356	-2.111271	-0.915923
H	-0.881996	3.870745	1.723090
H	-0.146551	3.907583	0.121760
H	2.946773	-1.568697	-1.610831
H	1.845278	-1.501775	2.534099
H	-3.549901	-1.697045	2.663437
H	-3.158651	3.436849	0.651785
H	-3.423422	4.802892	-1.341175
H	-1.593425	4.939674	-1.518452

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	1.736231
Cl2	C16	1.728930
O3	C13	1.416367
O3	C6	1.403152
N4	C7	1.441796
N4	C11	1.367754
N4	C12	1.351823
N5	C17	1.365791
N5	C12	1.305973
C6	C7	1.535684
C6	C8	1.510633
C6	H20	1.097383
C7	H21	1.089992
C7	H22	1.089981
C8	C10	1.392210
C8	C9	1.391404
C9	C14	1.386279
C10	C15	1.384130
C10	H23	1.080826
C11	C17	1.364336
C11	H24	1.076389
C12	H25	1.079922
C13	C18	1.495595
C13	H27	1.096947
C13	H26	1.092877
C14	C16	1.383388
C14	H28	1.081006
C15	C16	1.384256
C15	H29	1.081130
C17	H30	1.079235
C18	C19	1.326669
C18	H31	1.086689
C19	H33	1.084251
C19	H32	1.082599

Solvation input


CPCM Dielectric	-0.02342978Eh
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	-1647.10342343	Eh
Nuclear Repulsion	1679.84736199	Eh
Electronic Energy	-3326.95078543	Eh
One Electron Energy	-5596.13724056	Eh
Two Electron Energy	2269.18645513	Eh
Potential Energy	-3289.70133006	Eh
Kinetic Energy	1642.59790663	Eh
Virial Ratio	2.00274292
Dispersion correction	-0.018631867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.21997	22.03866	-0.18131
y	20.83410	-18.12502	2.70908
z	4.43546	-5.23419	-0.79873
μ [Debye]			7.19377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10342343	Eh
Final Single Point Energy	-1647.1220553
CPCM Dielectric	-0.02342978	Eh
Nuclear Repulsion	1679.84736199	Eh
Dispersion correction	-0.018631867	Eh

Report data

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