imazalil_CONF17_octanol

Title:	imazalil_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437138
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
imazalil_CONF17_octanol
Cl	0.412221	-0.181642	-3.214953
Cl	3.888601	-2.287365	0.265185
O	-1.187005	2.058359	0.237400
N	-2.377437	-0.577889	0.338827
N	-2.879850	-1.107576	2.417829
C	-0.972587	1.126117	-0.784375
C	-2.204913	0.222328	-0.848917
C	0.281429	0.311690	-0.546799
C	0.955081	-0.340446	-1.573728
C	0.762928	0.128867	0.746342
C	-1.895019	-1.841301	0.545751
C	-2.950957	-0.182852	1.497669
C	-0.365460	3.197558	0.161278
C	2.064047	-1.139907	-1.343333
C	1.867843	-0.660769	1.010944
C	2.509267	-1.291304	-0.041874
C	-2.219369	-2.151037	1.833192
C	-0.501286	4.031802	1.386921
C	-1.225033	3.743309	2.460512
H	-0.907055	1.632428	-1.756869
H	-3.092271	0.837908	-0.998963
H	-2.129017	-0.441871	-1.708541
H	0.263267	0.614912	1.573802
H	-1.383903	-2.397021	-0.223105
H	-3.416492	0.784596	1.604828
H	0.693022	2.927043	0.037369
H	-0.625596	3.801443	-0.720555
H	2.566544	-1.632748	-2.163954
H	2.215615	-0.784796	2.027069
H	-2.015325	-3.068189	2.364035
H	0.067773	4.955639	1.354653
H	-1.252628	4.421691	3.303479
H	-1.810692	2.837816	2.550804

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	1.735954
Cl2	C16	1.728868
O3	C6	1.399669
O3	C13	1.406593
N4	C7	1.442514
N4	C12	1.351996
N4	C11	1.368121
N5	C12	1.306470
N5	C17	1.366326
C6	H20	1.098358
C6	C7	1.529584
C6	C8	1.514031
C7	H21	1.090347
C7	H22	1.088978
C8	C10	1.391934
C8	C9	1.390565
C9	C14	1.386371
C10	H23	1.081938
C10	C15	1.383610
C11	H24	1.077592
C11	C17	1.363321
C12	H25	1.078963
C13	C18	1.488829
C13	H27	1.099990
C13	H26	1.099507
C14	C16	1.383813
C14	H28	1.081117
C15	C16	1.384711
C15	H29	1.081128
C17	H30	1.079165
C18	H31	1.085516
C18	C19	1.326513
C19	H32	1.082385
C19	H33	1.082158

Solvation input


CPCM Dielectric	-0.02346453Eh
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	-1647.10678552	Eh
Nuclear Repulsion	1686.43929159	Eh
Electronic Energy	-3333.54607712	Eh
One Electron Energy	-5608.97357012	Eh
Two Electron Energy	2275.42749300	Eh
Potential Energy	-3289.69656973	Eh
Kinetic Energy	1642.58978421	Eh
Virial Ratio	2.00274993
Dispersion correction	-0.018748535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.05275	16.60791	0.55516
y	16.98811	-15.76295	1.22517
z	10.80134	-12.69190	-1.89057
μ [Debye]			5.89756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10678552	Eh
Final Single Point Energy	-1647.12553406
CPCM Dielectric	-0.02346453	Eh
Nuclear Repulsion	1686.43929159	Eh
Dispersion correction	-0.018748535	Eh

Report data

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