imazalil_CONF14_octanol

Title:	imazalil_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437141
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_CONF14_octanol
Cl	0.732216	-1.182746	-2.074623
Cl	5.249928	-0.739426	0.760271
O	-1.092937	1.329419	1.054000
N	-2.862549	-0.836965	0.419469
N	-4.756167	-0.869910	-0.707525
C	-0.675202	0.267713	0.243468
C	-1.449955	-0.973981	0.681803
C	0.814119	0.022920	0.357086
C	1.534105	-0.634001	-0.636464
C	1.514397	0.426673	1.489262
C	-3.787896	-0.202472	1.199855
C	-3.494982	-1.208876	-0.715870
C	-1.010677	2.608867	0.446172
C	2.893946	-0.877414	-0.528781
C	2.873302	0.199667	1.628231
C	3.552089	-0.451229	0.612012
C	-4.951986	-0.240904	0.489485
C	-2.029537	2.778191	-0.635425
C	-1.734184	3.132678	-1.879160
H	-0.922789	0.467465	-0.807629
H	-1.084860	-1.854177	0.153049
H	-1.297091	-1.154699	1.746692
H	0.988999	0.938659	2.284134
H	-3.548756	0.199291	2.169629
H	-2.982159	-1.732995	-1.508877
H	-1.193803	3.324069	1.251246
H	-0.002478	2.807926	0.061622
H	3.426138	-1.387140	-1.319866
H	3.390754	0.528300	2.518730
H	-5.916114	0.147460	0.779666
H	-3.063363	2.600897	-0.352077
H	-2.503824	3.267185	-2.628485
H	-0.712411	3.310850	-2.195217

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	1.735641
Cl2	C16	1.728495
O3	C6	1.399530
O3	C13	1.418876
N4	C12	1.351771
N4	C7	1.443265
N4	C11	1.366693
N5	C17	1.366319
N5	C12	1.305969
C6	H20	1.098183
C6	C8	1.513575
C6	C7	1.527804
C7	H21	1.089780
C7	H22	1.090878
C8	C9	1.391785
C8	C10	1.391125
C9	C14	1.385645
C10	H23	1.081663
C10	C15	1.384726
C11	C17	1.364261
C11	H24	1.076598
C12	H25	1.080069
C13	H27	1.097255
C13	H26	1.092334
C13	C18	1.495526
C14	H28	1.081140
C14	C16	1.384267
C15	C16	1.384600
C15	H29	1.081085
C17	H30	1.079154
C18	H31	1.086515
C18	C19	1.326564
C19	H32	1.082555
C19	H33	1.084277

Solvation input


CPCM Dielectric	-0.02218725Eh
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	-1647.10755153	Eh
Nuclear Repulsion	1647.99524603	Eh
Electronic Energy	-3295.10279756	Eh
One Electron Energy	-5532.04049803	Eh
Two Electron Energy	2236.93770047	Eh
Potential Energy	-3289.70166129	Eh
Kinetic Energy	1642.59410976	Eh
Virial Ratio	2.00274775
Dispersion correction	-0.017694078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.58546	24.19781	1.61234
y	13.37999	-12.68894	0.69106
z	3.74653	-2.73265	1.01389
μ [Debye]			5.15000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10755153	Eh
Final Single Point Energy	-1647.12524561
CPCM Dielectric	-0.02218725	Eh
Nuclear Repulsion	1647.99524603	Eh
Dispersion correction	-0.017694078	Eh

Report data

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