imazalil_CONF115_water

Title:	imazalil_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212510
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_CONF115_water
Cl	0.720615	-1.964597	-1.891868
Cl	5.305345	-1.061063	0.715317
O	-0.832423	1.509319	0.349568
N	-2.775113	-0.547334	0.447743
N	-4.720169	-0.441551	-0.590373
C	-0.522865	0.230017	-0.138045
C	-1.363372	-0.797833	0.624794
C	0.945390	-0.074187	0.046202
C	1.589152	-1.068265	-0.684843
C	1.700402	0.605903	0.996153
C	-3.548697	0.325704	1.162157
C	-3.519303	-0.959693	-0.601864
C	-1.487321	2.358190	-0.580688
C	2.925352	-1.382893	-0.495669
C	3.037306	0.315228	1.211375
C	3.637810	-0.680860	0.460835
C	-4.746241	0.368294	0.512637
C	-1.891348	3.605294	0.128975
C	-3.146104	4.028411	0.202692
H	-0.769668	0.157919	-1.205015
H	-1.144807	-1.809773	0.284605
H	-1.129347	-0.755269	1.688651
H	1.243402	1.387730	1.585535
H	-3.193517	0.819458	2.049779
H	-3.138243	-1.654297	-1.334748
H	-0.808735	2.598476	-1.410009
H	-2.370165	1.870828	-1.010094
H	3.396156	-2.157679	-1.084075
H	3.596389	0.862412	1.956870
H	-5.622210	0.934315	0.786193
H	-1.096124	4.188771	0.583088
H	-3.402098	4.955212	0.699198
H	-3.963464	3.468616	-0.236661

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	1.736283
Cl2	C16	1.729158
O3	C13	1.419454
O3	C6	1.403640
N4	C7	1.444683
N4	C11	1.367850
N4	C12	1.351123
N5	C17	1.368634
N5	C12	1.307931
C6	C7	1.531291
C6	C8	1.510715
C6	H20	1.097513
C7	H22	1.090124
C7	H21	1.089735
C8	C9	1.391778
C8	C10	1.391033
C9	C14	1.385716
C10	C15	1.384964
C10	H23	1.080497
C11	C17	1.363012
C11	H24	1.076020
C12	H25	1.079259
C13	C18	1.490680
C13	H26	1.098176
C13	H27	1.096050
C14	C16	1.383960
C14	H28	1.080820
C15	C16	1.384235
C15	H29	1.080623
C17	H30	1.078209
C18	C19	1.326226
C18	H31	1.085838
C19	H33	1.083734
C19	H32	1.082133

Solvation input


CPCM Dielectric	-0.02521710Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1647.09551549	Eh
Nuclear Repulsion	1634.33726855	Eh
Electronic Energy	-3281.43278404	Eh
One Electron Energy	-5504.59753366	Eh
Two Electron Energy	2223.16474962	Eh
Potential Energy	-3289.69025835	Eh
Kinetic Energy	1642.59474287	Eh
Virial Ratio	2.00274004
Dispersion correction	-0.017538951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.40767	26.78793	1.38025
y	18.00551	-17.50825	0.49725
z	4.74964	-4.04840	0.70124
μ [Debye]			4.13314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09551549	Eh
Final Single Point Energy	-1647.11305444
CPCM Dielectric	-0.0252171	Eh
Nuclear Repulsion	1634.33726855	Eh
Dispersion correction	-0.017538951	Eh

Report data

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