imazalil_CONF88_water

Title:	imazalil_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437066
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_CONF88_water
Cl	0.879903	-0.349860	-3.035136
Cl	3.653354	-2.813611	0.815192
O	-0.683184	2.150315	0.223763
N	-2.242969	-0.353876	0.132023
N	-2.251004	-2.057293	1.535930
C	-0.551804	1.191400	-0.792015
C	-1.867303	0.432014	-1.017382
C	0.542239	0.230666	-0.401854
C	1.221235	-0.535142	-1.344356
C	0.857407	0.016387	0.937407
C	-2.769795	0.113368	1.305434
C	-1.930674	-1.652907	0.334877
C	-1.268831	3.369016	-0.197566
C	2.181732	-1.469503	-0.989509
C	1.807276	-0.912544	1.325052
C	2.462870	-1.648500	0.353089
C	-2.776768	-0.954474	2.152803
C	-1.295833	4.303343	0.964150
C	-2.359794	5.014077	1.312779
H	-0.296637	1.677363	-1.742891
H	-2.671767	1.127157	-1.258150
H	-1.770391	-0.233580	-1.874259
H	0.348715	0.581565	1.705729
H	-3.103561	1.130005	1.427804
H	-1.489048	-2.262200	-0.439289
H	-0.669951	3.802599	-1.010332
H	-2.282723	3.224343	-0.588660
H	2.695616	-2.043952	-1.747357
H	2.026886	-1.058349	2.373349
H	-3.137262	-0.986865	3.168968
H	-0.363433	4.421035	1.508389
H	-2.324493	5.717125	2.134630
H	-3.304886	4.924654	0.789593

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	1.734812
Cl2	C16	1.728663
O3	C13	1.416239
O3	C6	1.403062
N4	C7	1.442179
N4	C11	1.368487
N4	C12	1.351355
N5	C17	1.368638
N5	C12	1.307160
C6	C8	1.507370
C6	H20	1.097923
C6	C7	1.535576
C7	H21	1.090117
C7	H22	1.089333
C8	C10	1.392432
C8	C9	1.391333
C9	C14	1.386182
C10	H23	1.080978
C10	C15	1.383992
C11	C17	1.363220
C11	H24	1.076998
C12	H25	1.079632
C13	H26	1.098745
C13	C18	1.491067
C13	H27	1.096295
C14	C16	1.383347
C14	H28	1.080926
C15	C16	1.384250
C15	H29	1.080932
C17	H30	1.078701
C18	C19	1.326159
C18	H31	1.086010
C19	H32	1.082110
C19	H33	1.083937

Solvation input


CPCM Dielectric	-0.02905267Eh
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	-1647.09566090	Eh
Nuclear Repulsion	1673.79464377	Eh
Electronic Energy	-3320.89030467	Eh
One Electron Energy	-5584.02728591	Eh
Two Electron Energy	2263.13698124	Eh
Potential Energy	-3289.69324920	Eh
Kinetic Energy	1642.59758830	Eh
Virial Ratio	2.00273839
Dispersion correction	-0.018182968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.49875	20.95987	-0.53888
y	23.09334	-20.67994	2.41340
z	7.16184	-8.68167	-1.51984
μ [Debye]			7.37770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.0956609	Eh
Final Single Point Energy	-1647.11384387
CPCM Dielectric	-0.02905267	Eh
Nuclear Repulsion	1673.79464377	Eh
Dispersion correction	-0.018182968	Eh

Report data

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